Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APFD_opt_water.com Output=Isavuconazole_GALJUC_2113413_APFD_opt_water.log Initial command: /opt/g16/l1.exe "/tmp/Gau-109298.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= 109300. 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 21-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=water) ---------------------------------------------------------------------- 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=1,74=-44,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 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=1,74=-44,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.01061 SCF Done: E(RAPFD) = -1794.26360395 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01710 -24.77212 -24.76167 -19.19508 -14.46396 Alpha occ. eigenvalues -- -14.39688 -14.39416 -14.38025 -14.36596 -10.30868 Alpha occ. eigenvalues -- -10.30491 -10.29969 -10.29911 -10.27815 -10.26991 Alpha occ. eigenvalues -- -10.26634 -10.26591 -10.26157 -10.25941 -10.25767 Alpha occ. eigenvalues -- -10.25258 -10.24561 -10.24528 -10.24392 -10.24347 Alpha occ. eigenvalues -- -10.23661 -10.23612 -10.23404 -10.23377 -10.23030 Alpha occ. eigenvalues -- -10.20724 -8.03349 -5.97994 -5.97624 -5.97358 Alpha occ. eigenvalues -- -1.25548 -1.25048 -1.10926 -1.06295 -1.00904 Alpha occ. eigenvalues -- -0.93561 -0.93087 -0.90191 -0.89977 -0.86730 Alpha occ. eigenvalues -- -0.84717 -0.83441 -0.82088 -0.79683 -0.78606 Alpha occ. eigenvalues -- -0.77595 -0.75906 -0.75072 -0.69252 -0.67885 Alpha occ. eigenvalues -- -0.66260 -0.64985 -0.64486 -0.64321 -0.62179 Alpha occ. eigenvalues -- -0.61089 -0.60817 -0.57804 -0.57581 -0.55865 Alpha occ. eigenvalues -- -0.55300 -0.55094 -0.53714 -0.52985 -0.51600 Alpha occ. eigenvalues -- -0.50473 -0.49387 -0.49221 -0.48450 -0.47899 Alpha occ. eigenvalues -- -0.47538 -0.47236 -0.46145 -0.45626 -0.45419 Alpha occ. eigenvalues -- -0.44824 -0.44565 -0.44375 -0.43768 -0.43612 Alpha occ. eigenvalues -- -0.42834 -0.42023 -0.41672 -0.41060 -0.39584 Alpha occ. eigenvalues -- -0.39423 -0.39004 -0.38949 -0.38145 -0.37786 Alpha occ. eigenvalues -- -0.37348 -0.36936 -0.36590 -0.35682 -0.35244 Alpha occ. eigenvalues -- -0.34815 -0.34479 -0.31397 -0.31256 -0.30247 Alpha occ. eigenvalues -- -0.29767 -0.29601 -0.29407 -0.28332 -0.27659 Alpha occ. eigenvalues -- -0.27018 -0.25351 -0.24334 Alpha virt. eigenvalues -- -0.06789 -0.03626 -0.02353 -0.01822 -0.00462 Alpha virt. eigenvalues -- 0.00855 0.01256 0.02978 0.03135 0.05334 Alpha virt. eigenvalues -- 0.08143 0.08945 0.10001 0.10358 0.10926 Alpha virt. eigenvalues -- 0.12146 0.12792 0.13589 0.13789 0.14381 Alpha virt. eigenvalues -- 0.15201 0.15292 0.15642 0.16155 0.17060 Alpha virt. eigenvalues -- 0.17253 0.17360 0.17759 0.18207 0.18420 Alpha virt. eigenvalues -- 0.18720 0.19683 0.20020 0.20640 0.21442 Alpha virt. eigenvalues -- 0.22511 0.22772 0.23296 0.23755 0.24737 Alpha virt. eigenvalues -- 0.25043 0.25917 0.26675 0.26989 0.28236 Alpha virt. eigenvalues -- 0.28675 0.30072 0.30319 0.30832 0.31757 Alpha virt. eigenvalues -- 0.32733 0.33223 0.34044 0.35046 0.36557 Alpha virt. eigenvalues -- 0.37266 0.38828 0.39319 0.39875 0.40428 Alpha virt. eigenvalues -- 0.43397 0.43607 0.44702 0.46637 0.47933 Alpha virt. eigenvalues -- 0.49016 0.49560 0.50252 0.50734 0.51459 Alpha virt. eigenvalues -- 0.51950 0.53019 0.53357 0.53509 0.54093 Alpha virt. eigenvalues -- 0.54139 0.54933 0.55306 0.55882 0.56338 Alpha virt. eigenvalues -- 0.56775 0.57241 0.57701 0.58234 0.58433 Alpha virt. eigenvalues -- 0.58712 0.59030 0.59328 0.59959 0.60010 Alpha virt. eigenvalues -- 0.60229 0.60850 0.61450 0.62058 0.62473 Alpha virt. eigenvalues -- 0.63560 0.63895 0.65149 0.65485 0.65682 Alpha virt. eigenvalues -- 0.65933 0.66369 0.66969 0.67789 0.68834 Alpha virt. eigenvalues -- 0.70223 0.70458 0.70975 0.72003 0.72666 Alpha virt. eigenvalues -- 0.73296 0.74002 0.74516 0.75437 0.76887 Alpha virt. eigenvalues -- 0.77089 0.77871 0.78291 0.78621 0.79037 Alpha virt. eigenvalues -- 0.79516 0.79825 0.80179 0.80757 0.81657 Alpha virt. eigenvalues -- 0.82195 0.82417 0.82659 0.82944 0.83946 Alpha virt. eigenvalues -- 0.84186 0.84486 0.85096 0.85607 0.86380 Alpha virt. eigenvalues -- 0.87011 0.87280 0.88144 0.88484 0.88649 Alpha virt. eigenvalues -- 0.89363 0.89758 0.90377 0.91062 0.91993 Alpha virt. eigenvalues -- 0.92571 0.92821 0.93797 0.94379 0.94867 Alpha virt. eigenvalues -- 0.96007 0.96501 0.96717 0.98270 0.99154 Alpha virt. eigenvalues -- 1.00330 1.00961 1.01884 1.02194 1.02461 Alpha virt. eigenvalues -- 1.04424 1.05726 1.07028 1.08688 1.10299 Alpha virt. eigenvalues -- 1.10941 1.11099 1.11429 1.12144 1.13430 Alpha virt. eigenvalues -- 1.13911 1.15523 1.16458 1.17546 1.18109 Alpha virt. eigenvalues -- 1.18971 1.20103 1.20766 1.21129 1.22240 Alpha virt. eigenvalues -- 1.22777 1.23757 1.25077 1.26856 1.27039 Alpha virt. eigenvalues -- 1.28307 1.29385 1.29615 1.30786 1.30923 Alpha virt. eigenvalues -- 1.32702 1.33320 1.34644 1.35063 1.35937 Alpha virt. eigenvalues -- 1.36605 1.36787 1.37153 1.37697 1.37816 Alpha virt. eigenvalues -- 1.38416 1.39185 1.40591 1.41071 1.42435 Alpha virt. eigenvalues -- 1.43196 1.43459 1.44331 1.45943 1.47043 Alpha virt. eigenvalues -- 1.47340 1.48549 1.49667 1.50048 1.50671 Alpha virt. eigenvalues -- 1.51253 1.51855 1.52401 1.53930 1.54610 Alpha virt. eigenvalues -- 1.55983 1.57082 1.59858 1.60861 1.62842 Alpha virt. eigenvalues -- 1.63972 1.66454 1.67416 1.68236 1.69642 Alpha virt. eigenvalues -- 1.70166 1.73668 1.74917 1.75298 1.75985 Alpha virt. eigenvalues -- 1.76676 1.77187 1.78158 1.79090 1.80054 Alpha virt. eigenvalues -- 1.80138 1.80570 1.81730 1.82137 1.83239 Alpha virt. eigenvalues -- 1.83530 1.84506 1.85395 1.86186 1.87011 Alpha virt. eigenvalues -- 1.87512 1.88638 1.88844 1.90024 1.90955 Alpha virt. eigenvalues -- 1.91745 1.92187 1.92649 1.93236 1.93726 Alpha virt. eigenvalues -- 1.94335 1.94442 1.95100 1.95831 1.96338 Alpha virt. eigenvalues -- 1.96539 1.97076 1.97504 1.98453 1.99041 Alpha virt. eigenvalues -- 2.00667 2.00934 2.02384 2.03378 2.05101 Alpha virt. eigenvalues -- 2.05393 2.06336 2.06755 2.07557 2.08027 Alpha virt. eigenvalues -- 2.09594 2.10129 2.10330 2.11329 2.11608 Alpha virt. eigenvalues -- 2.12037 2.13604 2.14497 2.15665 2.16183 Alpha virt. eigenvalues -- 2.17076 2.18215 2.21141 2.22578 2.22773 Alpha virt. eigenvalues -- 2.23249 2.24381 2.25317 2.26703 2.26783 Alpha virt. eigenvalues -- 2.27729 2.27966 2.28933 2.29725 2.30421 Alpha virt. eigenvalues -- 2.30943 2.32356 2.32554 2.33276 2.33674 Alpha virt. eigenvalues -- 2.35336 2.35540 2.36376 2.36897 2.37464 Alpha virt. eigenvalues -- 2.39300 2.39670 2.40307 2.40977 2.41479 Alpha virt. eigenvalues -- 2.41580 2.43631 2.44713 2.45120 2.45809 Alpha virt. eigenvalues -- 2.47734 2.48860 2.49298 2.50035 2.50418 Alpha virt. eigenvalues -- 2.51072 2.51824 2.52373 2.53478 2.54261 Alpha virt. eigenvalues -- 2.56250 2.57011 2.57513 2.57828 2.58827 Alpha virt. eigenvalues -- 2.59122 2.60059 2.61666 2.62492 2.63215 Alpha virt. eigenvalues -- 2.63622 2.64565 2.65458 2.65920 2.65974 Alpha virt. eigenvalues -- 2.66698 2.68971 2.69435 2.70460 2.71006 Alpha virt. eigenvalues -- 2.72386 2.73579 2.75094 2.75669 2.76013 Alpha virt. eigenvalues -- 2.77997 2.78308 2.80191 2.81710 2.82366 Alpha virt. eigenvalues -- 2.83425 2.83575 2.85090 2.87157 2.88407 Alpha virt. eigenvalues -- 2.90026 2.91407 2.92135 2.93631 2.95045 Alpha virt. eigenvalues -- 2.96506 2.97446 3.02652 3.04547 3.05510 Alpha virt. eigenvalues -- 3.06253 3.07467 3.08674 3.09429 3.13617 Alpha virt. eigenvalues -- 3.14954 3.17996 3.18438 3.19754 3.21970 Alpha virt. eigenvalues -- 3.23896 3.25693 3.26794 3.29947 3.33924 Alpha virt. eigenvalues -- 3.36426 3.37120 3.39143 3.40312 3.46515 Alpha virt. eigenvalues -- 3.47851 3.48544 3.49046 3.50235 3.52113 Alpha virt. eigenvalues -- 3.53435 3.57964 3.59368 3.78395 3.79678 Alpha virt. eigenvalues -- 3.84246 3.96730 4.04233 4.06364 4.07525 Alpha virt. eigenvalues -- 4.10942 4.12232 4.13975 4.16199 4.16752 Alpha virt. eigenvalues -- 4.19196 4.23979 4.26886 4.28393 4.31740 Alpha virt. eigenvalues -- 4.34691 4.39390 4.41611 4.43334 4.44939 Alpha virt. eigenvalues -- 4.46845 4.48808 4.54537 4.64631 4.65699 Alpha virt. eigenvalues -- 4.69710 4.76460 4.88133 4.91684 5.32582 Alpha virt. eigenvalues -- 5.76434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.276318 -0.000067 0.000000 -0.000453 -0.000012 -0.000004 2 F -0.000067 9.099444 0.000000 0.000018 -0.000029 -0.000001 3 F 0.000000 0.000000 9.091069 0.000000 -0.000000 -0.000000 4 O -0.000453 0.000018 0.000000 8.241871 -0.003938 0.003051 5 N -0.000012 -0.000029 -0.000000 -0.003938 6.731018 0.289552 6 N -0.000004 -0.000001 -0.000000 0.003051 0.289552 6.795969 7 N -0.000000 -0.000000 0.000000 -0.000108 -0.076500 -0.068291 8 N -0.081566 -0.000000 0.000000 -0.018650 -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 -0.118870 0.468264 11 C 0.000000 0.000030 -0.000002 0.001201 0.378855 -0.106601 12 C 0.001494 -0.006635 0.000000 -0.059580 0.241965 -0.054937 13 C 0.001236 0.001679 -0.000033 0.230520 -0.054961 -0.002799 14 C -0.057480 -0.007695 0.000000 -0.047384 0.004169 -0.000012 15 C 0.001019 -0.000111 -0.000000 -0.006448 -0.000103 0.000000 16 C 0.311784 0.000277 -0.000000 -0.010672 0.000047 -0.000047 17 C 0.313529 -0.000000 0.000000 -0.000047 0.000001 0.000002 18 C -0.083843 0.000000 0.000000 0.000533 -0.000001 -0.000001 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003308 -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 -0.000233 -0.060675 0.003592 -0.051046 -0.005020 0.000076 27 C 0.000004 0.002906 -0.038148 -0.009004 0.000675 0.000044 28 C 0.000000 -0.000062 0.286168 0.000761 -0.000013 0.000002 29 C 0.000000 0.002934 -0.043154 -0.000007 0.000019 0.000000 30 C -0.000001 -0.042493 0.003326 -0.000063 0.000000 0.000001 31 C -0.000025 0.279691 0.000108 0.003080 -0.001184 -0.000014 32 H 0.000000 -0.000000 -0.000000 0.000005 0.005435 -0.047937 33 H -0.000000 -0.000140 -0.000001 0.000042 -0.042082 0.003125 34 H 0.001020 0.000002 0.000000 0.283482 -0.000800 0.003332 35 H -0.001939 0.016386 -0.000000 0.003389 0.000001 -0.000002 36 H -0.027779 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 -0.000755 0.016022 -0.000076 0.000015 42 H -0.000000 -0.000018 -0.000932 0.000000 0.000000 0.000000 43 H 0.000000 0.000051 -0.000017 0.000000 0.000000 0.000000 44 H 0.000126 0.014572 -0.000000 0.003217 -0.032219 0.002896 45 H -0.001117 0.000122 -0.000000 -0.002057 -0.033866 0.005208 46 H 0.000118 -0.000005 0.000000 0.012336 -0.000002 -0.000001 47 H 0.002314 -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 -0.081566 -0.000000 -0.000000 0.000000 0.001494 2 F -0.000000 -0.000000 0.000000 0.000000 0.000030 -0.006635 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000002 0.000000 4 O -0.000108 -0.018650 -0.000000 0.000516 0.001201 -0.059580 5 N -0.076500 -0.000028 -0.000000 -0.118870 0.378855 0.241965 6 N -0.068291 -0.000042 -0.000000 0.468264 -0.106601 -0.054937 7 N 6.773889 0.000000 0.000000 0.453111 0.505397 0.006152 8 N 0.000000 6.971348 -0.000000 0.000001 -0.000005 -0.005898 9 N 0.000000 -0.000000 6.745774 -0.000000 -0.000000 0.000000 10 C 0.453111 0.000001 -0.000000 4.724774 -0.127113 0.008871 11 C 0.505397 -0.000005 -0.000000 -0.127113 4.712780 -0.038869 12 C 0.006152 -0.005898 0.000000 0.008871 -0.038869 5.092381 13 C 0.000036 -0.002834 0.000000 0.000355 -0.004923 0.333982 14 C -0.000001 -0.062040 0.000000 0.000006 0.000167 -0.071871 15 C 0.000000 -0.005082 -0.000000 -0.000000 -0.000001 0.005325 16 C -0.000000 0.402987 0.000000 0.000002 -0.000012 -0.007729 17 C 0.000000 -0.103026 -0.000000 0.000000 0.000000 -0.000094 18 C 0.000000 0.424676 -0.000000 -0.000000 -0.000000 0.000023 19 C -0.000000 -0.000000 0.893809 -0.000000 -0.000000 0.000000 20 C -0.000000 -0.065041 0.000012 -0.000000 -0.000000 0.000029 21 C -0.000000 0.004566 -0.000090 -0.000000 -0.000000 0.000000 22 C 0.000000 -0.000128 -0.000120 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000010 -0.100875 -0.000000 -0.000000 0.000000 24 C 0.000000 0.000615 -0.000053 -0.000000 0.000000 -0.000000 25 C 0.000000 -0.006811 -0.000091 0.000000 0.000000 -0.000005 26 C -0.000308 0.000041 -0.000000 -0.000067 0.003757 -0.069935 27 C -0.000404 -0.000001 -0.000000 0.000115 0.002976 -0.000274 28 C -0.000056 0.000000 0.000000 0.000004 0.000079 0.000005 29 C -0.000003 -0.000000 0.000000 -0.000000 -0.000154 0.000000 30 C 0.000008 0.000000 0.000000 -0.000001 -0.000546 -0.000058 31 C 0.000060 0.000005 0.000000 0.000001 -0.000526 -0.000830 32 H -0.041487 0.000000 0.000000 0.404220 0.006192 -0.000142 33 H -0.028939 -0.000000 -0.000000 0.005630 0.388967 0.002387 34 H 0.000006 0.052418 0.000000 0.000033 0.000070 -0.002951 35 H 0.000000 0.003991 -0.000000 -0.000000 -0.000003 -0.001360 36 H 0.000000 0.003995 0.000000 0.000000 0.000000 -0.000000 37 H -0.000000 0.000025 -0.000000 0.000000 -0.000000 0.000000 38 H 0.000000 0.000001 0.000540 0.000000 0.000000 -0.000000 39 H 0.000000 -0.000001 0.000522 0.000000 0.000000 -0.000000 40 H -0.000000 0.009831 -0.000000 -0.000000 -0.000000 0.000007 41 H 0.000018 0.000004 -0.000000 0.000072 -0.000072 0.000428 42 H 0.000000 0.000000 0.000000 -0.000000 -0.000001 -0.000000 43 H 0.000000 0.000000 0.000000 -0.000000 -0.000004 0.000006 44 H 0.000070 0.000190 0.000000 -0.000213 -0.000743 0.369194 45 H -0.000206 0.002172 -0.000000 -0.000047 0.004211 0.379313 46 H 0.000000 0.004634 -0.000000 -0.000000 -0.000000 0.000452 47 H 0.000000 -0.000257 0.000000 -0.000000 0.000000 -0.000070 48 H -0.000000 0.000109 -0.000000 -0.000000 0.000001 0.000061 13 14 15 16 17 18 1 S 0.001236 -0.057480 0.001019 0.311784 0.313529 -0.083843 2 F 0.001679 -0.007695 -0.000111 0.000277 -0.000000 0.000000 3 F -0.000033 0.000000 -0.000000 -0.000000 0.000000 0.000000 4 O 0.230520 -0.047384 -0.006448 -0.010672 -0.000047 0.000533 5 N -0.054961 0.004169 -0.000103 0.000047 0.000001 -0.000001 6 N -0.002799 -0.000012 0.000000 -0.000047 0.000002 -0.000001 7 N 0.000036 -0.000001 0.000000 -0.000000 0.000000 0.000000 8 N -0.002834 -0.062040 -0.005082 0.402987 -0.103026 0.424676 9 N 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 10 C 0.000355 0.000006 -0.000000 0.000002 0.000000 -0.000000 11 C -0.004923 0.000167 -0.000001 -0.000012 0.000000 -0.000000 12 C 0.333982 -0.071871 0.005325 -0.007729 -0.000094 0.000023 13 C 4.939107 0.331220 -0.045568 -0.031051 -0.000050 0.000330 14 C 0.331220 5.199357 0.348376 0.318381 0.002825 0.004891 15 C -0.045568 0.348376 5.029055 -0.059341 -0.000035 0.000048 16 C -0.031051 0.318381 -0.059341 5.164647 -0.063114 -0.064953 17 C -0.000050 0.002825 -0.000035 -0.063114 5.437846 0.516234 18 C 0.000330 0.004891 0.000048 -0.064953 0.516234 4.683939 19 C 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000002 20 C -0.000030 -0.000099 0.000008 0.013291 -0.073453 0.353747 21 C -0.000000 0.000003 -0.000000 -0.000078 -0.016630 -0.046871 22 C 0.000000 -0.000000 -0.000000 0.000002 0.000192 0.006450 23 C -0.000000 0.000000 0.000000 0.000001 0.000001 0.000569 24 C 0.000000 -0.000000 -0.000000 -0.000017 -0.000193 0.006775 25 C 0.000009 -0.000027 -0.000004 -0.000028 0.009868 -0.044339 26 C 0.294578 -0.051260 -0.010165 0.006378 0.000001 0.000007 27 C -0.037773 0.001398 0.000962 -0.000113 -0.000000 -0.000000 28 C 0.004895 -0.000029 -0.000004 0.000001 0.000000 -0.000000 29 C -0.000162 0.000020 0.000012 0.000000 -0.000000 -0.000000 30 C 0.006487 -0.000181 -0.000115 -0.000001 0.000000 0.000000 31 C -0.056978 -0.004773 -0.002117 0.000159 0.000000 0.000000 32 H 0.000003 -0.000000 0.000000 -0.000000 -0.000000 0.000000 33 H -0.000405 0.000010 0.000000 0.000001 -0.000000 -0.000000 34 H -0.028613 -0.006964 0.000454 -0.006327 0.000482 0.000334 35 H -0.027741 0.371802 -0.032328 -0.035100 0.000023 0.000032 36 H 0.000001 -0.000041 0.000001 0.002208 0.366270 -0.007100 37 H 0.000000 0.000000 -0.000000 -0.000005 0.004634 -0.009414 38 H 0.000000 0.000000 -0.000000 -0.000000 0.000002 -0.000160 39 H 0.000000 -0.000000 -0.000000 -0.000000 0.000002 -0.000151 40 H -0.000034 -0.000001 0.000001 -0.000177 0.000352 -0.011064 41 H -0.013961 0.000445 0.000043 -0.000009 0.000000 -0.000000 42 H 0.000006 -0.000000 0.000000 0.000000 0.000000 -0.000000 43 H -0.000128 -0.000000 0.000001 -0.000000 0.000000 -0.000000 44 H -0.031561 0.001226 -0.000117 0.000297 0.000001 -0.000015 45 H -0.034071 -0.009536 0.000041 0.005139 -0.000095 0.000794 46 H -0.007260 -0.034690 0.386030 -0.009296 -0.000004 0.000047 47 H 0.004650 -0.030472 0.385275 -0.003485 -0.000085 -0.000025 48 H -0.008654 -0.030600 0.383117 0.005763 0.000001 0.000000 19 20 21 22 23 24 1 S -0.000000 0.003308 0.000242 0.000002 -0.000001 0.000017 2 F 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 3 F 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000106 0.000000 -0.000000 0.000000 -0.000001 5 N -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 6 N -0.000000 -0.000006 -0.000000 0.000000 -0.000000 0.000000 7 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 8 N -0.000000 -0.065041 0.004566 -0.000128 -0.000010 0.000615 9 N 0.893809 0.000012 -0.000090 -0.000120 -0.100875 -0.000053 10 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 11 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 12 C 0.000000 0.000029 0.000000 -0.000000 0.000000 -0.000000 13 C 0.000000 -0.000030 -0.000000 0.000000 -0.000000 0.000000 14 C 0.000000 -0.000099 0.000003 -0.000000 0.000000 -0.000000 15 C 0.000000 0.000008 -0.000000 -0.000000 0.000000 -0.000000 16 C 0.000000 0.013291 -0.000078 0.000002 0.000001 -0.000017 17 C -0.000000 -0.073453 -0.016630 0.000192 0.000001 -0.000193 18 C -0.000002 0.353747 -0.046871 0.006450 0.000569 0.006775 19 C 4.659656 0.001055 0.005051 -0.041247 0.245873 -0.041176 20 C 0.001055 4.822781 0.539787 -0.030815 -0.021274 -0.031968 21 C 0.005051 0.539787 4.953083 0.508547 -0.041489 -0.047734 22 C -0.041247 -0.030815 0.508547 4.864087 0.532845 -0.031315 23 C 0.245873 -0.021274 -0.041489 0.532845 4.926561 0.530779 24 C -0.041176 -0.031968 -0.047734 -0.031315 0.530779 4.880833 25 C 0.004768 0.502003 -0.058412 -0.045781 -0.039998 0.494576 26 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 27 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 28 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 30 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 32 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 33 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 34 H -0.000000 -0.000952 -0.000009 -0.000000 -0.000000 0.000029 35 H -0.000000 0.000003 -0.000000 0.000000 0.000000 0.000000 36 H 0.000000 -0.004950 0.002430 0.000040 0.000001 0.000001 37 H -0.000192 -0.035440 0.374883 -0.030561 0.003321 0.000487 38 H -0.005369 0.002656 -0.027047 0.379913 -0.039559 0.003824 39 H -0.005475 0.002722 0.000457 0.003863 -0.039995 0.380659 40 H -0.000179 -0.037595 0.004468 0.000456 0.003413 -0.032990 41 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 44 H -0.000000 -0.000001 -0.000000 0.000000 -0.000000 0.000000 45 H 0.000000 -0.000042 -0.000002 0.000000 0.000000 -0.000000 46 H -0.000000 -0.000004 0.000000 -0.000000 0.000000 0.000000 47 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 48 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 25 26 27 28 29 30 1 S 0.000045 -0.000233 0.000004 0.000000 0.000000 -0.000001 2 F -0.000000 -0.060675 0.002906 -0.000062 0.002934 -0.042493 3 F -0.000000 0.003592 -0.038148 0.286168 -0.043154 0.003326 4 O -0.000143 -0.051046 -0.009004 0.000761 -0.000007 -0.000063 5 N 0.000000 -0.005020 0.000675 -0.000013 0.000019 0.000000 6 N 0.000005 0.000076 0.000044 0.000002 0.000000 0.000001 7 N 0.000000 -0.000308 -0.000404 -0.000056 -0.000003 0.000008 8 N -0.006811 0.000041 -0.000001 0.000000 -0.000000 0.000000 9 N -0.000091 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000067 0.000115 0.000004 -0.000000 -0.000001 11 C 0.000000 0.003757 0.002976 0.000079 -0.000154 -0.000546 12 C -0.000005 -0.069935 -0.000274 0.000005 0.000000 -0.000058 13 C 0.000009 0.294578 -0.037773 0.004895 -0.000162 0.006487 14 C -0.000027 -0.051260 0.001398 -0.000029 0.000020 -0.000181 15 C -0.000004 -0.010165 0.000962 -0.000004 0.000012 -0.000115 16 C -0.000028 0.006378 -0.000113 0.000001 0.000000 -0.000001 17 C 0.009868 0.000001 -0.000000 0.000000 -0.000000 0.000000 18 C -0.044339 0.000007 -0.000000 -0.000000 -0.000000 0.000000 19 C 0.004768 0.000000 -0.000000 -0.000000 0.000000 0.000000 20 C 0.502003 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 21 C -0.058412 -0.000000 0.000000 -0.000000 0.000000 -0.000000 22 C -0.045781 -0.000000 0.000000 -0.000000 0.000000 -0.000000 23 C -0.039998 -0.000000 -0.000000 0.000000 -0.000000 0.000000 24 C 0.494576 -0.000000 0.000000 0.000000 0.000000 -0.000000 25 C 4.973775 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 26 C -0.000000 5.254870 0.432450 -0.010649 -0.022689 -0.068671 27 C -0.000000 0.432450 5.139428 0.463262 -0.081295 -0.034525 28 C -0.000000 -0.010649 0.463262 4.517812 0.502257 -0.016374 29 C 0.000000 -0.022689 -0.081295 0.502257 5.071259 0.438996 30 C -0.000000 -0.068671 -0.034525 -0.016374 0.438996 5.036484 31 C -0.000000 0.429066 -0.032389 -0.039260 -0.031689 0.518300 32 H 0.000000 -0.000000 0.000002 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000453 -0.000904 -0.000014 0.000318 0.001592 34 H 0.000592 0.006413 0.000237 -0.000004 0.000000 0.000003 35 H 0.000000 -0.009213 -0.000247 0.000010 -0.000019 0.000295 36 H -0.000144 -0.000000 0.000000 -0.000000 0.000000 -0.000000 37 H 0.004408 -0.000000 0.000000 0.000000 -0.000000 0.000000 38 H 0.000501 0.000000 -0.000000 -0.000000 0.000000 -0.000000 39 H -0.027648 0.000000 0.000000 0.000000 0.000000 -0.000000 40 H 0.377927 -0.000001 0.000000 0.000000 -0.000000 0.000000 41 H -0.000000 -0.030666 0.369642 -0.034241 0.005371 -0.000231 42 H -0.000000 -0.000053 0.005381 -0.032447 0.373315 -0.029452 43 H 0.000000 0.005303 0.000210 0.002781 -0.027210 0.368292 44 H 0.000000 -0.009313 -0.000061 0.000008 -0.000012 0.000155 45 H -0.000002 0.005463 -0.000101 0.000001 -0.000000 0.000000 46 H -0.000013 -0.001911 0.000456 0.000001 -0.000001 0.000004 47 H 0.000000 0.000045 0.000012 0.000001 -0.000000 0.000000 48 H 0.000000 0.008198 0.000143 -0.000094 -0.000017 -0.000082 31 32 33 34 35 36 1 S -0.000025 0.000000 -0.000000 0.001020 -0.001939 -0.027779 2 F 0.279691 -0.000000 -0.000140 0.000002 0.016386 0.000000 3 F 0.000108 -0.000000 -0.000001 0.000000 -0.000000 0.000000 4 O 0.003080 0.000005 0.000042 0.283482 0.003389 0.000000 5 N -0.001184 0.005435 -0.042082 -0.000800 0.000001 0.000000 6 N -0.000014 -0.047937 0.003125 0.003332 -0.000002 0.000000 7 N 0.000060 -0.041487 -0.028939 0.000006 0.000000 0.000000 8 N 0.000005 0.000000 -0.000000 0.052418 0.003991 0.003995 9 N 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 10 C 0.000001 0.404220 0.005630 0.000033 -0.000000 0.000000 11 C -0.000526 0.006192 0.388967 0.000070 -0.000003 0.000000 12 C -0.000830 -0.000142 0.002387 -0.002951 -0.001360 -0.000000 13 C -0.056978 0.000003 -0.000405 -0.028613 -0.027741 0.000001 14 C -0.004773 -0.000000 0.000010 -0.006964 0.371802 -0.000041 15 C -0.002117 0.000000 0.000000 0.000454 -0.032328 0.000001 16 C 0.000159 -0.000000 0.000001 -0.006327 -0.035100 0.002208 17 C 0.000000 -0.000000 -0.000000 0.000482 0.000023 0.366270 18 C 0.000000 0.000000 -0.000000 0.000334 0.000032 -0.007100 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 20 C -0.000000 0.000000 0.000000 -0.000952 0.000003 -0.004950 21 C -0.000000 -0.000000 0.000000 -0.000009 -0.000000 0.002430 22 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000040 23 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000001 24 C -0.000000 0.000000 -0.000000 0.000029 0.000000 0.000001 25 C -0.000000 0.000000 -0.000000 0.000592 0.000000 -0.000144 26 C 0.429066 -0.000000 0.000453 0.006413 -0.009213 -0.000000 27 C -0.032389 0.000002 -0.000904 0.000237 -0.000247 0.000000 28 C -0.039260 0.000000 -0.000014 -0.000004 0.000010 -0.000000 29 C -0.031689 -0.000000 0.000318 0.000000 -0.000019 0.000000 30 C 0.518300 -0.000000 0.001592 0.000003 0.000295 -0.000000 31 C 4.626142 -0.000000 0.002004 -0.000130 0.001448 -0.000000 32 H -0.000000 0.511810 -0.000112 -0.000001 0.000000 -0.000000 33 H 0.002004 -0.000112 0.480105 -0.000004 -0.000001 -0.000000 34 H -0.000130 -0.000001 -0.000004 0.341636 -0.000026 -0.000003 35 H 0.001448 0.000000 -0.000001 -0.000026 0.539497 -0.000003 36 H -0.000000 -0.000000 -0.000000 -0.000003 -0.000003 0.453847 37 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.001881 38 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000001 39 H 0.000000 0.000000 -0.000000 -0.000001 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 0.001281 0.000000 -0.000006 41 H 0.004568 0.000000 0.000010 -0.000244 -0.000024 0.000000 42 H 0.003398 -0.000000 0.000001 -0.000000 0.000000 -0.000000 43 H -0.029972 0.000000 0.000021 -0.000000 0.000003 0.000000 44 H -0.000456 0.000005 0.000670 0.000106 0.000714 0.000000 45 H 0.000163 -0.000018 -0.000110 0.002453 0.000172 -0.000002 46 H 0.000048 -0.000000 -0.000000 -0.000103 0.004717 -0.000000 47 H 0.000069 -0.000000 0.000000 -0.000042 -0.003081 0.000000 48 H 0.001210 -0.000000 0.000000 -0.000034 -0.003297 -0.000000 37 38 39 40 41 42 1 S -0.000057 -0.000000 -0.000000 0.000035 0.000001 -0.000000 2 F -0.000000 0.000000 0.000000 -0.000000 -0.000014 -0.000018 3 F 0.000000 0.000000 -0.000000 0.000000 -0.000755 -0.000932 4 O 0.000000 -0.000000 -0.000000 0.000170 0.016022 0.000000 5 N 0.000000 -0.000000 -0.000000 0.000000 -0.000076 0.000000 6 N -0.000000 0.000000 0.000000 -0.000007 0.000015 0.000000 7 N -0.000000 0.000000 0.000000 -0.000000 0.000018 0.000000 8 N 0.000025 0.000001 -0.000001 0.009831 0.000004 0.000000 9 N -0.000000 0.000540 0.000522 -0.000000 -0.000000 0.000000 10 C 0.000000 0.000000 0.000000 -0.000000 0.000072 -0.000000 11 C -0.000000 0.000000 0.000000 -0.000000 -0.000072 -0.000001 12 C 0.000000 -0.000000 -0.000000 0.000007 0.000428 -0.000000 13 C 0.000000 0.000000 0.000000 -0.000034 -0.013961 0.000006 14 C 0.000000 0.000000 -0.000000 -0.000001 0.000445 -0.000000 15 C -0.000000 -0.000000 -0.000000 0.000001 0.000043 0.000000 16 C -0.000005 -0.000000 -0.000000 -0.000177 -0.000009 0.000000 17 C 0.004634 0.000002 0.000002 0.000352 0.000000 0.000000 18 C -0.009414 -0.000160 -0.000151 -0.011064 -0.000000 -0.000000 19 C -0.000192 -0.005369 -0.005475 -0.000179 -0.000000 0.000000 20 C -0.035440 0.002656 0.002722 -0.037595 -0.000000 -0.000000 21 C 0.374883 -0.027047 0.000457 0.004468 -0.000000 -0.000000 22 C -0.030561 0.379913 0.003863 0.000456 -0.000000 -0.000000 23 C 0.003321 -0.039559 -0.039995 0.003413 -0.000000 -0.000000 24 C 0.000487 0.003824 0.380659 -0.032990 0.000000 0.000000 25 C 0.004408 0.000501 -0.027648 0.377927 -0.000000 -0.000000 26 C -0.000000 0.000000 0.000000 -0.000001 -0.030666 -0.000053 27 C 0.000000 -0.000000 0.000000 0.000000 0.369642 0.005381 28 C 0.000000 -0.000000 0.000000 0.000000 -0.034241 -0.032447 29 C -0.000000 0.000000 0.000000 -0.000000 0.005371 0.373315 30 C 0.000000 -0.000000 -0.000000 0.000000 -0.000231 -0.029452 31 C 0.000000 -0.000000 0.000000 -0.000000 0.004568 0.003398 32 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000000 -0.000000 0.000000 0.000010 0.000001 34 H -0.000000 0.000000 -0.000001 0.001281 -0.000244 -0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 -0.000024 0.000000 36 H 0.001881 -0.000001 0.000000 -0.000006 0.000000 -0.000000 37 H 0.525903 -0.004100 0.000014 -0.000131 0.000000 -0.000000 38 H -0.004100 0.513305 -0.000130 0.000014 -0.000000 0.000000 39 H 0.000014 -0.000130 0.514570 -0.004045 0.000000 -0.000000 40 H -0.000131 0.000014 -0.004045 0.518929 0.000000 0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.506691 -0.000120 42 H -0.000000 0.000000 -0.000000 0.000000 -0.000120 0.513092 43 H 0.000000 -0.000000 -0.000000 -0.000000 0.000010 -0.004838 44 H -0.000000 0.000000 0.000000 -0.000000 -0.000027 0.000000 45 H -0.000000 0.000000 0.000000 -0.000002 -0.000018 0.000000 46 H 0.000000 -0.000000 -0.000000 0.000089 0.000040 -0.000000 47 H 0.000000 -0.000000 0.000000 0.000000 0.000002 -0.000000 48 H 0.000000 0.000000 0.000000 -0.000000 -0.000012 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000126 -0.001117 0.000118 0.002314 -0.000236 2 F 0.000051 0.014572 0.000122 -0.000005 -0.000002 0.000067 3 F -0.000017 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003217 -0.002057 0.012336 0.000182 0.000046 5 N 0.000000 -0.032219 -0.033866 -0.000002 0.000001 -0.000000 6 N 0.000000 0.002896 0.005208 -0.000001 0.000000 -0.000000 7 N 0.000000 0.000070 -0.000206 0.000000 0.000000 -0.000000 8 N 0.000000 0.000190 0.002172 0.004634 -0.000257 0.000109 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000213 -0.000047 -0.000000 -0.000000 -0.000000 11 C -0.000004 -0.000743 0.004211 -0.000000 0.000000 0.000001 12 C 0.000006 0.369194 0.379313 0.000452 -0.000070 0.000061 13 C -0.000128 -0.031561 -0.034071 -0.007260 0.004650 -0.008654 14 C -0.000000 0.001226 -0.009536 -0.034690 -0.030472 -0.030600 15 C 0.000001 -0.000117 0.000041 0.386030 0.385275 0.383117 16 C -0.000000 0.000297 0.005139 -0.009296 -0.003485 0.005763 17 C 0.000000 0.000001 -0.000095 -0.000004 -0.000085 0.000001 18 C -0.000000 -0.000015 0.000794 0.000047 -0.000025 0.000000 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000001 -0.000042 -0.000004 0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000002 0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 -0.000002 -0.000013 0.000000 0.000000 26 C 0.005303 -0.009313 0.005463 -0.001911 0.000045 0.008198 27 C 0.000210 -0.000061 -0.000101 0.000456 0.000012 0.000143 28 C 0.002781 0.000008 0.000001 0.000001 0.000001 -0.000094 29 C -0.027210 -0.000012 -0.000000 -0.000001 -0.000000 -0.000017 30 C 0.368292 0.000155 0.000000 0.000004 0.000000 -0.000082 31 C -0.029972 -0.000456 0.000163 0.000048 0.000069 0.001210 32 H 0.000000 0.000005 -0.000018 -0.000000 -0.000000 -0.000000 33 H 0.000021 0.000670 -0.000110 -0.000000 0.000000 0.000000 34 H -0.000000 0.000106 0.002453 -0.000103 -0.000042 -0.000034 35 H 0.000003 0.000714 0.000172 0.004717 -0.003081 -0.003297 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 -0.004838 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.509367 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.516727 -0.019662 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.019662 0.511703 -0.000008 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000008 0.542777 -0.026354 -0.025464 47 H -0.000000 -0.000001 -0.000003 -0.026354 0.545643 -0.025458 48 H -0.000001 -0.000006 -0.000003 -0.025464 -0.025458 0.543409 Mulliken charges: 1 1 S 0.342202 2 F -0.300230 3 F -0.301222 4 O -0.590951 5 N -0.282034 6 N -0.290842 7 N -0.522444 8 N -0.530190 9 N -0.539428 10 C 0.180336 11 C 0.274890 12 C -0.120838 13 C 0.240496 14 C -0.169140 15 C -0.378231 16 C 0.060193 17 C -0.395437 18 C 0.268509 19 C 0.283427 20 C 0.060162 21 C -0.155155 22 C -0.116429 23 C 0.039835 24 C -0.113151 25 C -0.145032 26 C -0.048818 27 C -0.185065 28 C 0.355199 29 C -0.188090 30 C -0.181150 31 C 0.330820 32 H 0.162025 33 H 0.187373 34 H 0.352827 35 H 0.171900 36 H 0.209355 37 H 0.164345 38 H 0.175609 39 H 0.174637 40 H 0.169257 41 H 0.177088 42 H 0.172665 43 H 0.176121 44 H 0.184241 45 H 0.184014 46 H 0.153380 47 H 0.151141 48 H 0.151830 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.342202 2 F -0.300230 3 F -0.301222 4 O -0.238124 5 N -0.282034 6 N -0.290842 7 N -0.522444 8 N -0.530190 9 N -0.539428 10 C 0.342361 11 C 0.462263 12 C 0.247417 13 C 0.240496 14 C 0.002760 15 C 0.078120 16 C 0.060193 17 C -0.186083 18 C 0.268509 19 C 0.283427 20 C 0.060162 21 C 0.009190 22 C 0.059179 23 C 0.039835 24 C 0.061486 25 C 0.024225 26 C -0.048818 27 C -0.007977 28 C 0.355199 29 C -0.015424 30 C -0.005029 31 C 0.330820 Electronic spatial extent (au): = 99688.1259 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.2917 Y= 0.9953 Z= -3.1490 Tot= 11.7647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.4294 YY= -185.6375 ZZ= -229.0489 XY= -92.5235 XZ= -85.8841 YZ= -6.4342 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2759 YY= 19.0678 ZZ= -24.3436 XY= -92.5235 XZ= -85.8841 YZ= -6.4342 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -298.1783 YYY= -4900.8380 ZZZ= -3828.6172 XYY= -954.2417 XXY= -1664.5348 XXZ= -1203.5109 XZZ= -954.1675 YZZ= -1535.1801 YYZ= -1170.2580 XYZ= -541.7739 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4160.9902 YYYY= -89936.5949 ZZZZ= -57490.1988 XXXY= -2194.2709 XXXZ= -2808.8708 YYYX= -11060.4530 YYYZ= -26511.1675 ZZZX= -11890.0038 ZZZY= -23589.0802 XXYY= -15961.9365 XXZZ= -10776.1444 YYZZ= -21226.3747 XXYZ= -8412.1219 YYXZ= -4797.1055 ZZXY= -5216.6985 N-N= 3.136216147762D+03 E-N=-1.047256930238D+04 KE= 1.781321504372D+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 0.001087156 -0.000668031 0.000624268 2 9 0.001683365 -0.000489287 -0.000755743 3 9 0.003213625 -0.000851348 -0.001608358 4 8 0.003572669 0.000138539 0.000726695 5 7 0.001322578 0.001788127 -0.002206256 6 7 0.000763284 0.001539569 -0.001427428 7 7 0.002869620 0.000022910 0.001202081 8 7 0.002432262 0.000145854 -0.000697556 9 7 0.001262285 -0.000636198 0.001030500 10 6 0.002946729 0.000003207 0.001861232 11 6 -0.005647584 -0.002528289 -0.000078976 12 6 -0.002951463 -0.000866412 -0.000145563 13 6 -0.002312374 0.000642906 -0.001017071 14 6 -0.000031325 0.000537294 0.000093086 15 6 0.000255371 0.000212282 -0.000161126 16 6 -0.002000229 0.000519398 0.000437235 17 6 -0.000241787 0.000020846 -0.000228130 18 6 -0.000470894 0.000318354 -0.000124861 19 6 -0.001919633 0.001048774 -0.001751069 20 6 -0.000502458 0.000064160 -0.000370245 21 6 -0.000831828 0.000606341 0.001016400 22 6 -0.000178071 -0.000026391 0.001615123 23 6 -0.000182094 0.000089971 -0.000067050 24 6 0.001711431 -0.000633404 -0.000892408 25 6 0.000616369 -0.000112931 -0.000352007 26 6 -0.000166941 0.000211681 0.000599785 27 6 0.000679019 0.000231186 -0.000392576 28 6 -0.003831832 0.000950794 0.002083005 29 6 0.000527851 -0.000108938 -0.000370810 30 6 -0.000180931 0.000036403 -0.000022829 31 6 -0.001341389 0.000418683 0.000535665 32 1 0.000412916 0.000019763 0.000270626 33 1 -0.000306542 -0.000011967 0.000435854 34 1 -0.001859921 -0.001708872 0.000770355 35 1 0.000384392 -0.000406564 0.000183354 36 1 -0.000411528 0.000213669 0.000077850 37 1 0.000233733 -0.000396879 0.000195666 38 1 -0.000603716 0.000248620 -0.000141915 39 1 -0.000156554 0.000016661 -0.000500975 40 1 0.000374166 -0.000318593 0.000067834 41 1 -0.000007586 -0.000266939 -0.000451585 42 1 -0.000398895 0.000166101 -0.000075807 43 1 0.000250289 -0.000000585 -0.000212096 44 1 0.000515279 -0.000292230 0.000579145 45 1 -0.000504233 0.000209281 -0.000402013 46 1 -0.000029429 -0.000452852 0.000080031 47 1 0.000214388 0.000398116 0.000057403 48 1 -0.000259544 -0.000042776 -0.000088737 ------------------------------------------------------------------- Cartesian Forces: Max 0.005647584 RMS 0.001153409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004827142 RMS 0.000747820 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=-9.01121831D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05933030 RMS(Int)= 0.00067115 Iteration 2 RMS(Cart)= 0.00117232 RMS(Int)= 0.00001067 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00001067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00060 0.00000 -0.00191 -0.00190 3.28444 R2 3.24382 -0.00093 0.00000 -0.00291 -0.00292 3.24090 R3 2.56616 -0.00189 0.00000 -0.00354 -0.00354 2.56262 R4 2.53480 0.00368 0.00000 0.00645 0.00645 2.54125 R5 2.64697 0.00255 0.00000 0.00559 0.00559 2.65255 R6 1.84223 0.00164 0.00000 0.00313 0.00313 1.84536 R7 2.54866 0.00176 0.00000 0.00283 0.00283 2.55149 R8 2.54755 -0.00298 0.00000 -0.00561 -0.00562 2.54194 R9 2.71774 0.00248 0.00000 0.00620 0.00620 2.72394 R10 2.49635 0.00036 0.00000 0.00064 0.00064 2.49699 R11 2.56604 0.00023 0.00000 0.00080 0.00080 2.56684 R12 2.49023 0.00483 0.00000 0.00786 0.00786 2.49809 R13 2.46123 0.00091 0.00000 0.00144 0.00144 2.46267 R14 2.59958 0.00046 0.00000 0.00102 0.00102 2.60060 R15 2.19699 0.00175 0.00000 0.00138 0.00138 2.19837 R16 2.04303 0.00049 0.00000 0.00137 0.00137 2.04440 R17 2.04273 -0.00016 0.00000 -0.00046 -0.00046 2.04227 R18 2.93835 -0.00004 0.00000 -0.00016 -0.00016 2.93818 R19 2.06259 -0.00072 0.00000 -0.00207 -0.00207 2.06052 R20 2.06294 -0.00036 0.00000 -0.00105 -0.00105 2.06189 R21 2.95482 -0.00103 0.00000 -0.00388 -0.00388 2.95094 R22 2.87260 0.00076 0.00000 0.00250 0.00250 2.87510 R23 2.89666 -0.00003 0.00000 -0.00011 -0.00011 2.89655 R24 2.83740 -0.00022 0.00000 -0.00068 -0.00068 2.83672 R25 2.06714 -0.00057 0.00000 -0.00167 -0.00167 2.06547 R26 2.06362 0.00023 0.00000 0.00067 0.00067 2.06430 R27 2.06616 -0.00039 0.00000 -0.00113 -0.00113 2.06503 R28 2.06578 0.00006 0.00000 0.00019 0.00019 2.06597 R29 2.59151 0.00028 0.00000 0.00052 0.00051 2.59203 R30 2.04241 0.00023 0.00000 0.00065 0.00065 2.04306 R31 2.77206 -0.00019 0.00000 -0.00051 -0.00051 2.77155 R32 2.70247 -0.00105 0.00000 -0.00256 -0.00256 2.69990 R33 2.64938 0.00121 0.00000 0.00266 0.00266 2.65204 R34 2.64890 0.00140 0.00000 0.00306 0.00306 2.65196 R35 2.61866 -0.00018 0.00000 -0.00036 -0.00036 2.61829 R36 2.05211 -0.00028 0.00000 -0.00078 -0.00078 2.05133 R37 2.64961 0.00119 0.00000 0.00264 0.00264 2.65225 R38 2.05093 -0.00006 0.00000 -0.00016 -0.00016 2.05078 R39 2.64792 0.00098 0.00000 0.00216 0.00216 2.65007 R40 2.62030 -0.00033 0.00000 -0.00070 -0.00070 2.61960 R41 2.05097 0.00005 0.00000 0.00014 0.00014 2.05112 R42 2.04992 -0.00002 0.00000 -0.00005 -0.00005 2.04987 R43 2.63509 0.00072 0.00000 0.00158 0.00158 2.63668 R44 2.63868 0.00016 0.00000 0.00038 0.00038 2.63905 R45 2.62289 -0.00011 0.00000 -0.00023 -0.00023 2.62265 R46 2.04656 -0.00004 0.00000 -0.00012 -0.00012 2.04643 R47 2.62372 -0.00012 0.00000 -0.00030 -0.00030 2.62342 R48 2.63003 -0.00018 0.00000 -0.00040 -0.00041 2.62963 R49 2.04972 0.00007 0.00000 0.00021 0.00021 2.04993 R50 2.61955 0.00033 0.00000 0.00069 0.00069 2.62023 R51 2.05045 -0.00010 0.00000 -0.00028 -0.00028 2.05016 A1 1.56259 0.00029 0.00000 0.00066 0.00067 1.56326 A2 1.86042 -0.00173 0.00000 -0.01073 -0.01073 1.84969 A3 1.91552 -0.00059 0.00000 -0.00319 -0.00319 1.91233 A4 2.10058 0.00184 0.00000 0.00795 0.00795 2.10854 A5 2.26117 -0.00125 0.00000 -0.00443 -0.00442 2.25674 A6 1.78255 0.00246 0.00000 0.00916 0.00917 1.79171 A7 1.78328 0.00095 0.00000 0.00569 0.00569 1.78896 A8 1.96359 -0.00113 0.00000 -0.00393 -0.00392 1.95966 A9 2.01515 -0.00250 0.00000 -0.01031 -0.01031 2.00485 A10 2.11981 0.00124 0.00000 0.00506 0.00506 2.12487 A11 2.14820 0.00127 0.00000 0.00525 0.00525 2.15344 A12 1.92817 -0.00031 0.00000 -0.00130 -0.00131 1.92686 A13 2.14363 -0.00022 0.00000 -0.00168 -0.00168 2.14195 A14 2.21139 0.00053 0.00000 0.00296 0.00296 2.21434 A15 1.94110 -0.00084 0.00000 -0.00331 -0.00331 1.93779 A16 1.91278 -0.00018 0.00000 -0.00390 -0.00390 1.90888 A17 1.85838 0.00077 0.00000 0.00740 0.00740 1.86578 A18 1.93055 0.00063 0.00000 0.00263 0.00262 1.93318 A19 1.91935 -0.00000 0.00000 0.00081 0.00081 1.92016 A20 1.89994 -0.00038 0.00000 -0.00354 -0.00353 1.89641 A21 1.92148 0.00014 0.00000 -0.00299 -0.00305 1.91842 A22 1.92890 -0.00082 0.00000 -0.00917 -0.00922 1.91968 A23 1.86861 0.00050 0.00000 0.00803 0.00806 1.87667 A24 1.91484 -0.00032 0.00000 -0.00519 -0.00523 1.90960 A25 1.89900 -0.00024 0.00000 0.00199 0.00200 1.90100 A26 1.93038 0.00076 0.00000 0.00778 0.00780 1.93817 A27 1.93621 0.00059 0.00000 0.00126 0.00123 1.93743 A28 1.91501 -0.00162 0.00000 -0.01281 -0.01280 1.90221 A29 1.89021 0.00051 0.00000 0.00623 0.00623 1.89645 A30 1.91551 0.00064 0.00000 0.00096 0.00093 1.91644 A31 1.91164 -0.00051 0.00000 0.00060 0.00059 1.91223 A32 1.89462 0.00038 0.00000 0.00391 0.00393 1.89855 A33 1.91638 0.00046 0.00000 0.00377 0.00377 1.92015 A34 1.93361 -0.00051 0.00000 -0.00449 -0.00449 1.92912 A35 1.92708 0.00013 0.00000 0.00120 0.00120 1.92828 A36 1.89999 -0.00008 0.00000 -0.00132 -0.00131 1.89868 A37 1.89182 -0.00001 0.00000 0.00254 0.00252 1.89434 A38 1.89416 0.00001 0.00000 -0.00165 -0.00166 1.89251 A39 1.98109 0.00045 0.00000 0.00194 0.00192 1.98301 A40 2.14705 0.00122 0.00000 0.00477 0.00474 2.15179 A41 2.15505 -0.00167 0.00000 -0.00673 -0.00676 2.14829 A42 1.92694 -0.00016 0.00000 -0.00098 -0.00098 1.92596 A43 2.11199 -0.00032 0.00000 -0.00191 -0.00192 2.11008 A44 2.24383 0.00048 0.00000 0.00303 0.00303 2.24686 A45 1.99046 0.00054 0.00000 0.00232 0.00232 1.99278 A46 2.08318 -0.00028 0.00000 -0.00117 -0.00117 2.08201 A47 2.20946 -0.00026 0.00000 -0.00111 -0.00111 2.20835 A48 2.11744 -0.00032 0.00000 -0.00134 -0.00134 2.11610 A49 2.08919 -0.00019 0.00000 -0.00082 -0.00082 2.08837 A50 2.07655 0.00051 0.00000 0.00216 0.00216 2.07871 A51 2.10785 -0.00034 0.00000 -0.00132 -0.00132 2.10653 A52 2.09504 0.00053 0.00000 0.00295 0.00294 2.09798 A53 2.08006 -0.00019 0.00000 -0.00155 -0.00156 2.07850 A54 2.09101 -0.00058 0.00000 -0.00241 -0.00241 2.08860 A55 2.10481 -0.00039 0.00000 -0.00300 -0.00300 2.10181 A56 2.08731 0.00097 0.00000 0.00542 0.00542 2.09273 A57 2.09369 -0.00042 0.00000 -0.00174 -0.00174 2.09195 A58 2.09723 -0.00083 0.00000 -0.00340 -0.00340 2.09383 A59 2.09226 0.00125 0.00000 0.00514 0.00514 2.09740 A60 2.09213 -0.00090 0.00000 -0.00392 -0.00392 2.08821 A61 2.08765 0.00098 0.00000 0.00524 0.00524 2.09289 A62 2.10341 -0.00008 0.00000 -0.00132 -0.00132 2.10208 A63 2.10649 0.00006 0.00000 0.00037 0.00037 2.10685 A64 2.07896 0.00047 0.00000 0.00288 0.00288 2.08184 A65 2.09772 -0.00052 0.00000 -0.00325 -0.00325 2.09446 A66 2.09785 0.00079 0.00000 0.00311 0.00310 2.10095 A67 2.13706 -0.00012 0.00000 -0.00052 -0.00053 2.13654 A68 2.04738 -0.00066 0.00000 -0.00243 -0.00243 2.04495 A69 2.09471 0.00004 0.00000 0.00027 0.00026 2.09497 A70 2.08446 0.00034 0.00000 0.00217 0.00216 2.08662 A71 2.10392 -0.00038 0.00000 -0.00233 -0.00235 2.10157 A72 2.07437 -0.00063 0.00000 -0.00247 -0.00247 2.07190 A73 2.07677 0.00014 0.00000 0.00060 0.00059 2.07737 A74 2.13204 0.00049 0.00000 0.00187 0.00187 2.13391 A75 2.06618 -0.00035 0.00000 -0.00173 -0.00173 2.06445 A76 2.09500 0.00062 0.00000 0.00360 0.00360 2.09859 A77 2.12201 -0.00026 0.00000 -0.00187 -0.00187 2.12014 A78 2.08173 0.00008 0.00000 0.00035 0.00035 2.08208 A79 2.12207 -0.00036 0.00000 -0.00214 -0.00214 2.11993 A80 2.07939 0.00027 0.00000 0.00179 0.00179 2.08118 A81 2.08528 -0.00048 0.00000 -0.00195 -0.00195 2.08332 A82 2.05352 0.00008 0.00000 0.00027 0.00027 2.05379 A83 2.14433 0.00039 0.00000 0.00167 0.00167 2.14600 A84 3.13973 0.00012 0.00000 0.00681 0.00681 3.14654 A85 3.14472 -0.00015 0.00000 -0.00848 -0.00848 3.13624 D1 -0.00078 -0.00003 0.00000 -0.00312 -0.00313 -0.00391 D2 -3.14071 0.00015 0.00000 0.00988 0.00993 -3.13078 D3 0.00840 0.00002 0.00000 0.00184 0.00184 0.01024 D4 -3.10463 -0.00009 0.00000 -0.00297 -0.00296 -3.10759 D5 1.18929 0.00078 0.00000 0.05459 0.05461 1.24390 D6 -0.92880 0.00162 0.00000 0.06909 0.06906 -0.85973 D7 -3.03232 0.00086 0.00000 0.05999 0.06001 -2.97231 D8 0.01233 -0.00003 0.00000 -0.00231 -0.00232 0.01001 D9 3.04806 -0.00009 0.00000 0.00034 0.00034 3.04840 D10 -0.01516 0.00012 0.00000 0.00432 0.00430 -0.01086 D11 3.12939 0.00026 0.00000 0.00876 0.00874 3.13813 D12 -3.03822 -0.00006 0.00000 0.00035 0.00036 -3.03786 D13 0.10634 0.00007 0.00000 0.00480 0.00479 0.11113 D14 -1.58724 0.00018 0.00000 0.00864 0.00865 -1.57859 D15 2.55583 0.00006 0.00000 0.01023 0.01022 2.56605 D16 0.50357 0.00017 0.00000 0.01232 0.01233 0.51589 D17 1.42501 0.00021 0.00000 0.01222 0.01222 1.43723 D18 -0.71510 0.00010 0.00000 0.01380 0.01379 -0.70131 D19 -2.76737 0.00021 0.00000 0.01590 0.01590 -2.75147 D20 -0.00606 -0.00002 0.00000 -0.00022 -0.00022 -0.00628 D21 3.12778 0.00001 0.00000 0.00006 0.00006 3.12783 D22 -0.00260 0.00009 0.00000 0.00267 0.00266 0.00007 D23 -3.13629 0.00006 0.00000 0.00239 0.00238 -3.13391 D24 0.01047 -0.00011 0.00000 -0.00400 -0.00401 0.00645 D25 -3.13423 -0.00025 0.00000 -0.00867 -0.00869 3.14027 D26 -0.00714 0.00003 0.00000 0.00351 0.00351 -0.00363 D27 3.13277 -0.00014 0.00000 -0.00954 -0.00951 3.12327 D28 0.01400 -0.00001 0.00000 -0.00207 -0.00206 0.01194 D29 -3.14046 0.00003 0.00000 0.00074 0.00074 -3.13972 D30 0.88130 0.00101 0.00000 0.06883 0.06883 0.95014 D31 3.00776 -0.00013 0.00000 0.05207 0.05208 3.05984 D32 -1.16145 0.00046 0.00000 0.05967 0.05967 -1.10177 D33 3.01113 0.00064 0.00000 0.06341 0.06341 3.07454 D34 -1.14560 -0.00049 0.00000 0.04665 0.04665 -1.09895 D35 0.96838 0.00009 0.00000 0.05425 0.05425 1.02263 D36 -1.17290 0.00057 0.00000 0.06121 0.06121 -1.11169 D37 0.95356 -0.00056 0.00000 0.04445 0.04445 0.99801 D38 3.06754 0.00002 0.00000 0.05205 0.05205 3.11959 D39 -1.02053 -0.00047 0.00000 -0.02425 -0.02423 -1.04476 D40 1.09888 -0.00036 0.00000 -0.03078 -0.03074 1.06815 D41 -3.11900 -0.00052 0.00000 -0.02971 -0.02969 3.13449 D42 3.14064 0.00010 0.00000 -0.01113 -0.01115 3.12949 D43 -1.02313 0.00020 0.00000 -0.01765 -0.01766 -1.04079 D44 1.04217 0.00004 0.00000 -0.01659 -0.01662 1.02555 D45 1.04568 0.00012 0.00000 -0.01518 -0.01519 1.03049 D46 -3.11809 0.00023 0.00000 -0.02170 -0.02170 -3.13979 D47 -1.05279 0.00006 0.00000 -0.02064 -0.02065 -1.07344 D48 -0.04909 -0.00003 0.00000 0.02305 0.02307 -0.02602 D49 3.13921 -0.00008 0.00000 0.01903 0.01905 -3.12493 D50 2.02708 0.00029 0.00000 0.02507 0.02507 2.05215 D51 -1.06780 0.00024 0.00000 0.02105 0.02104 -1.04675 D52 -2.15167 0.00021 0.00000 0.02474 0.02473 -2.12694 D53 1.03663 0.00016 0.00000 0.02072 0.02070 1.05734 D54 0.99809 -0.00045 0.00000 0.00044 0.00045 0.99854 D55 3.09734 -0.00057 0.00000 -0.00161 -0.00162 3.09572 D56 -1.08689 -0.00081 0.00000 -0.00582 -0.00583 -1.09272 D57 -1.12103 0.00077 0.00000 0.01506 0.01507 -1.10597 D58 0.97821 0.00065 0.00000 0.01300 0.01300 0.99121 D59 3.07717 0.00041 0.00000 0.00879 0.00879 3.08596 D60 3.08377 0.00023 0.00000 0.00933 0.00933 3.09310 D61 -1.10017 0.00011 0.00000 0.00727 0.00727 -1.09290 D62 0.99879 -0.00013 0.00000 0.00306 0.00306 1.00185 D63 2.33916 0.00010 0.00000 0.02711 0.02711 2.36627 D64 -0.80060 0.00030 0.00000 0.04140 0.04138 -0.75922 D65 -1.81223 0.00020 0.00000 0.02098 0.02099 -1.79123 D66 1.33120 0.00040 0.00000 0.03527 0.03527 1.36647 D67 0.27659 0.00019 0.00000 0.02464 0.02465 0.30124 D68 -2.86317 0.00039 0.00000 0.03893 0.03892 -2.82424 D69 -0.01428 -0.00002 0.00000 -0.00035 -0.00035 -0.01463 D70 3.14128 -0.00006 0.00000 -0.00339 -0.00340 3.13789 D71 3.09600 0.00009 0.00000 0.00481 0.00482 3.10082 D72 -0.03162 0.00004 0.00000 0.00177 0.00177 -0.02985 D73 2.84878 0.00000 0.00000 0.00124 0.00124 2.85002 D74 -0.29227 0.00004 0.00000 0.00329 0.00329 -0.28898 D75 -0.30745 0.00006 0.00000 0.00445 0.00445 -0.30300 D76 2.83468 0.00010 0.00000 0.00651 0.00650 2.84118 D77 3.12862 0.00006 0.00000 0.00316 0.00316 3.13178 D78 -0.03686 0.00015 0.00000 0.00697 0.00697 -0.02989 D79 -0.01351 0.00003 0.00000 0.00112 0.00112 -0.01239 D80 3.10419 0.00011 0.00000 0.00493 0.00493 3.10912 D81 -3.13201 -0.00007 0.00000 -0.00337 -0.00337 -3.13538 D82 0.00313 -0.00011 0.00000 -0.00496 -0.00496 -0.00183 D83 0.01012 -0.00003 0.00000 -0.00136 -0.00136 0.00875 D84 -3.13794 -0.00007 0.00000 -0.00295 -0.00295 -3.14089 D85 0.00699 0.00001 0.00000 0.00039 0.00038 0.00738 D86 3.13735 0.00004 0.00000 0.00153 0.00152 3.13888 D87 -3.11091 -0.00008 0.00000 -0.00345 -0.00345 -3.11436 D88 0.01945 -0.00005 0.00000 -0.00231 -0.00231 0.01714 D89 3.14119 -0.00003 0.00000 -0.00155 -0.00155 3.13964 D90 0.00305 -0.00004 0.00000 -0.00168 -0.00167 0.00138 D91 0.01072 -0.00006 0.00000 -0.00263 -0.00263 0.00809 D92 -3.12742 -0.00006 0.00000 -0.00275 -0.00275 -3.13018 D93 3.13866 0.00003 0.00000 0.00131 0.00131 3.13996 D94 -0.00083 0.00007 0.00000 0.00310 0.00310 0.00227 D95 -0.00639 0.00003 0.00000 0.00144 0.00143 -0.00496 D96 3.13730 0.00007 0.00000 0.00323 0.00323 3.14053 D97 -0.00027 0.00000 0.00000 0.00009 0.00009 -0.00018 D98 -3.13534 0.00004 0.00000 0.00167 0.00167 -3.13367 D99 3.13920 -0.00004 0.00000 -0.00171 -0.00171 3.13749 D100 0.00414 -0.00000 0.00000 -0.00013 -0.00013 0.00400 D101 -3.09797 -0.00006 0.00000 -0.00372 -0.00372 -3.10170 D102 0.02883 0.00012 0.00000 0.00427 0.00428 0.03311 D103 -0.00074 -0.00001 0.00000 0.00014 0.00014 -0.00060 D104 3.12606 0.00017 0.00000 0.00814 0.00814 3.13421 D105 -0.03498 0.00012 0.00000 0.00561 0.00560 -0.02937 D106 3.09508 0.00009 0.00000 0.00377 0.00376 3.09885 D107 -3.13114 0.00004 0.00000 0.00156 0.00156 -3.12958 D108 -0.00107 0.00000 0.00000 -0.00029 -0.00028 -0.00135 D109 3.14142 -0.00003 0.00000 -0.00122 -0.00122 3.14020 D110 0.00224 0.00000 0.00000 -0.00006 -0.00006 0.00217 D111 0.01478 -0.00021 0.00000 -0.00934 -0.00934 0.00545 D112 -3.12440 -0.00018 0.00000 -0.00818 -0.00817 -3.13258 D113 -3.14104 0.00003 0.00000 0.00128 0.00128 -3.13976 D114 -0.00148 0.00005 0.00000 0.00204 0.00204 0.00056 D115 -0.00185 0.00000 0.00000 0.00011 0.00011 -0.00174 D116 3.13771 0.00002 0.00000 0.00087 0.00087 3.13858 D117 0.00003 -0.00001 0.00000 -0.00024 -0.00024 -0.00021 D118 3.14154 -0.00002 0.00000 -0.00089 -0.00089 3.14065 D119 -3.13950 -0.00002 0.00000 -0.00102 -0.00102 -3.14052 D120 0.00201 -0.00004 0.00000 -0.00167 -0.00167 0.00035 D121 3.13170 -0.00003 0.00000 -0.00148 -0.00149 3.13021 D122 0.00144 0.00001 0.00000 0.00034 0.00034 0.00178 D123 -0.00981 -0.00002 0.00000 -0.00085 -0.00085 -0.01066 D124 -3.14007 0.00002 0.00000 0.00097 0.00097 -3.13910 Item Value Threshold Converged? Maximum Force 0.004827 0.000002 NO RMS Force 0.000748 0.000001 NO Maximum Displacement 0.238577 0.000006 NO RMS Displacement 0.059348 0.000004 NO Predicted change in Energy=-4.764049D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.027286 7.922950 6.684136 2 9 0 -1.993291 10.849347 2.838613 3 9 0 2.463948 9.460598 0.068840 4 8 0 0.999703 8.348552 4.505882 5 7 0 1.071375 11.105590 5.125393 6 7 0 2.075110 10.808315 5.978127 7 7 0 2.739802 12.376818 4.495365 8 7 0 -0.543138 7.365072 6.456489 9 7 0 3.880785 4.393060 11.892676 10 6 0 3.050394 11.597685 5.563776 11 6 0 1.487614 12.034347 4.245880 12 6 0 -0.167759 10.369912 5.158475 13 6 0 -0.115223 9.145309 4.201890 14 6 0 -1.425839 8.310293 4.355294 15 6 0 -1.420029 7.100658 3.413919 16 6 0 -1.546051 7.846936 5.778051 17 6 0 -2.216486 7.256903 8.040695 18 6 0 -0.896461 7.031301 7.743979 19 6 0 3.065070 4.840643 11.194384 20 6 0 0.118269 6.475472 8.645317 21 6 0 -0.081162 6.442720 10.034088 22 6 0 0.880204 5.904435 10.874176 23 6 0 2.069942 5.394469 10.331680 24 6 0 2.285445 5.431001 8.946461 25 6 0 1.314588 5.968085 8.115425 26 6 0 0.052301 9.641896 2.773563 27 6 0 1.189326 9.305188 2.038323 28 6 0 1.357309 9.800848 0.752934 29 6 0 0.425381 10.637153 0.153474 30 6 0 -0.712988 10.981143 0.876086 31 6 0 -0.878599 10.482261 2.159153 32 1 0 4.014944 11.615805 6.053385 33 1 0 0.852055 12.424773 3.463834 34 1 0 0.797620 7.917457 5.358477 35 1 0 -2.278883 8.952239 4.121052 36 1 0 -2.748377 7.050096 8.958946 37 1 0 -0.986615 6.857671 10.465727 38 1 0 0.722519 5.883637 11.947681 39 1 0 3.207489 5.036337 8.531516 40 1 0 1.472057 5.992558 7.042448 41 1 0 1.939747 8.661358 2.480004 42 1 0 0.591282 11.007928 -0.852381 43 1 0 -1.473894 11.631777 0.458114 44 1 0 -0.990015 11.034248 4.891124 45 1 0 -0.310230 10.034605 6.186960 46 1 0 -0.542884 6.479422 3.608785 47 1 0 -2.318740 6.496555 3.560617 48 1 0 -1.389683 7.427590 2.371125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.941761 0.000000 3 F 8.733851 5.428374 0.000000 4 O 4.598104 4.241671 4.802916 0.000000 5 N 5.418293 3.832388 5.496725 2.826692 0.000000 6 N 5.904085 5.139077 6.073483 3.061770 1.350189 7 N 7.608348 5.242153 5.307971 4.388050 2.190115 8 N 2.556178 5.228015 7.364499 2.674407 4.286017 9 N 9.344006 12.576346 12.941811 8.860659 9.937151 10 C 7.190068 5.781460 5.924979 3.985139 2.085870 11 C 6.575181 3.937172 5.002507 3.727029 1.345135 12 C 4.061054 2.990683 5.801475 2.423786 1.441447 13 C 4.016942 2.879133 4.881970 1.403671 2.470541 14 C 2.852748 3.011498 5.901468 2.430512 3.826593 15 C 3.735473 3.835658 5.643061 2.933381 5.017540 16 C 1.738052 4.225493 7.160942 2.889792 4.230332 17 C 1.715012 6.325909 9.503325 4.902088 5.841353 18 C 2.541400 6.312141 8.723622 3.976916 5.227734 19 C 8.182894 11.467801 12.061635 7.829893 8.947459 20 C 3.979440 7.570158 9.379186 4.628204 5.893748 21 C 4.700309 8.651558 10.718737 5.946556 6.867749 22 C 6.074480 9.863032 11.485200 6.822254 7.754809 23 C 6.758663 10.119862 11.046018 6.619059 7.792269 24 C 6.289121 9.218019 9.750983 5.466625 6.948057 25 C 4.972117 7.912871 8.846819 4.335271 5.949235 26 C 5.266043 2.376261 3.628283 2.360347 2.951613 27 C 6.424483 3.626836 2.351101 2.653292 3.575662 28 C 7.611198 4.083617 1.344769 4.040008 4.571926 29 C 7.870029 3.620079 2.355250 4.950858 5.035546 30 C 6.960026 2.346925 3.613395 4.799923 4.610429 31 C 5.625159 1.356081 4.072570 3.686173 3.604098 32 H 7.976718 6.857194 6.547158 4.707589 3.128273 33 H 6.759145 3.311927 4.786493 4.209898 2.132867 34 H 4.048124 4.768111 5.756578 0.976524 3.208343 35 H 2.861633 2.307647 6.258858 3.355839 4.107292 36 H 2.452432 7.243131 10.583612 5.963545 6.762667 37 H 4.427141 8.667164 11.259523 6.456619 7.127363 38 H 6.776779 10.724226 12.527334 7.844298 8.598495 39 H 7.114616 9.656518 9.578299 5.661343 7.280143 40 H 4.909061 7.298580 7.851265 3.493994 5.475285 41 H 6.549152 4.514940 2.593700 2.255153 3.704918 42 H 8.911242 4.508726 2.598030 5.995838 5.997817 43 H 7.411598 2.559052 4.513553 5.769114 5.342168 44 H 4.128625 2.292062 6.136828 3.364573 2.075886 45 H 3.476875 3.835092 6.742176 2.717484 2.045182 46 H 4.208778 4.668308 5.519027 2.584184 5.129070 47 H 3.506139 4.424253 6.622096 3.916054 5.931662 48 H 4.639956 3.505897 4.927890 3.333845 5.212531 6 7 8 9 10 6 N 0.000000 7 N 2.258451 0.000000 8 N 4.352007 6.304070 0.000000 9 N 8.910548 10.943603 7.612889 0.000000 10 C 1.321352 1.358314 5.623648 9.625547 0.000000 11 C 2.202042 1.321932 5.550935 11.072039 2.090408 12 C 2.427856 3.594620 3.294664 9.872332 3.468169 13 C 3.273860 4.322030 2.904406 9.884339 4.229658 14 C 4.596774 5.823127 2.467311 10.015842 5.683663 15 C 5.704197 6.805261 3.177434 10.359490 6.695506 16 C 4.682158 6.366605 1.303191 8.875159 5.936442 17 C 5.940076 7.959126 2.306838 7.759901 7.260684 18 C 5.119990 7.235361 1.376180 6.855224 6.417383 19 C 7.987644 10.088438 6.468350 1.163329 8.795543 20 C 5.451299 7.675964 2.453531 5.388720 6.658102 21 C 6.337093 8.593533 3.723355 4.832440 7.507595 22 C 7.031865 9.275725 4.865729 3.510710 8.082274 23 C 6.947170 9.124937 5.072333 2.592042 7.885054 24 C 6.145792 8.262147 4.235738 3.507508 7.075005 25 C 5.345490 7.497195 2.855658 4.830497 6.419994 26 C 3.965037 4.203221 4.370631 11.196687 4.538608 27 C 4.308835 4.227995 5.126955 11.334956 4.598688 28 C 5.369624 4.748968 6.486543 12.637483 5.407343 29 C 6.056193 5.218716 7.167464 13.738173 6.089719 30 C 5.816716 5.193155 6.651745 13.633446 6.042980 31 C 4.838932 4.705323 5.319446 12.428660 5.317200 32 H 2.102538 2.152336 6.245586 9.288885 1.081852 33 H 3.229623 2.151731 6.041781 12.030253 3.150638 34 H 3.220715 4.939933 1.818898 8.038846 4.319863 35 H 5.084387 6.087286 3.314540 10.914475 6.122175 36 H 6.802611 8.855373 3.350311 7.720907 8.113784 37 H 6.717164 8.943846 4.065479 5.639333 7.924285 38 H 7.856051 10.088005 5.826640 3.492777 8.878265 39 H 6.412316 8.389988 4.878108 3.487769 7.203016 40 H 4.968699 6.989534 2.507619 5.646688 6.007917 41 H 4.106654 4.301907 4.863898 10.515912 4.400591 42 H 6.992670 5.923545 8.244810 14.731389 6.896529 43 H 6.613929 5.883003 7.419676 14.554066 6.821886 44 H 3.260002 3.983800 4.014091 10.809802 4.134589 45 H 2.516363 4.201209 2.693194 9.052449 3.758374 46 H 5.586321 6.807447 2.982246 9.620011 6.552118 47 H 6.613739 7.812816 3.506160 10.596321 7.672142 48 H 6.036932 6.786744 4.172618 11.298059 6.877281 11 12 13 14 15 11 C 0.000000 12 C 2.518617 0.000000 13 C 3.304173 1.554820 0.000000 14 C 4.729562 2.543599 1.561569 0.000000 15 C 5.786867 3.911480 2.550297 1.532788 0.000000 16 C 5.393059 2.940914 2.493457 1.501129 2.482324 17 C 7.137573 4.711189 4.766320 3.913685 4.697426 18 C 6.553700 4.285109 4.198304 3.660498 4.362150 19 C 10.125189 8.800920 8.805645 8.887063 9.260638 20 C 7.220198 5.235126 5.189084 4.914787 5.488601 21 C 8.199433 6.261145 6.428039 6.127372 6.786169 22 C 9.048706 7.328571 7.484219 7.321325 7.897940 23 C 9.025744 7.518270 7.511196 7.512636 7.933876 24 C 8.144703 6.690284 6.486159 6.568316 6.864934 25 C 7.197420 5.506086 5.239739 5.209075 5.555628 26 C 3.154626 2.503246 1.521440 2.541640 3.005943 27 C 3.522867 3.565202 2.531488 3.632803 3.682519 28 C 4.148032 4.696643 3.807017 4.790059 4.699518 29 C 4.452895 5.047105 4.348278 5.147483 5.151974 30 C 4.160216 4.360016 3.845592 4.443702 4.690273 31 C 3.516015 3.084453 2.557921 3.136870 3.647304 32 H 3.135227 4.455123 5.156517 6.588781 7.542696 33 H 1.080723 2.852066 3.497890 4.786694 5.788873 34 H 4.320041 2.643198 1.917967 2.470721 3.060463 35 H 4.868416 2.746432 2.173761 1.093000 2.160097 36 H 8.062219 5.667835 5.826921 4.952859 5.702140 37 H 8.462050 6.416641 6.725196 6.296063 7.069292 38 H 9.886069 8.186121 8.446159 8.255207 8.882384 39 H 8.384318 7.156586 6.831524 7.044667 7.201745 40 H 6.657647 5.039800 4.530791 4.581538 4.770563 41 H 3.834031 3.812472 2.724335 3.868737 3.820481 42 H 5.277235 6.092093 5.432693 6.202088 6.124822 43 H 4.824910 5.039017 4.695143 5.120799 5.410242 44 H 2.748670 1.090379 2.192805 2.810158 4.223763 45 H 3.316475 1.091106 2.183891 2.751878 4.186819 46 H 5.948614 4.204542 2.764349 2.165404 1.092378 47 H 6.754633 4.709859 3.504657 2.172195 1.092769 48 H 5.745934 4.233164 2.815405 2.171958 1.093263 16 17 18 19 20 16 C 0.000000 17 C 2.432525 0.000000 18 C 2.225331 1.371642 0.000000 19 C 7.722493 6.609001 5.691925 0.000000 20 C 3.587769 2.535209 1.466641 4.225404 0.000000 21 C 4.715037 3.032510 2.501148 3.716411 1.403400 22 C 5.969130 4.409906 3.771538 2.451087 2.423724 23 C 6.310748 5.204876 4.263211 1.428727 2.796679 24 C 5.527742 4.941833 3.759183 2.451427 2.424512 25 C 4.144472 3.759670 2.481358 3.716894 1.403355 26 C 3.847539 6.211140 5.693890 10.150814 6.671438 27 C 4.857402 7.198853 6.486569 10.357800 7.266830 28 C 6.123649 8.506182 7.850132 11.685203 8.653500 29 C 6.580861 8.978519 8.506774 12.746340 9.461781 30 C 5.877628 8.213531 7.924826 12.587563 9.019591 31 C 4.526241 6.839987 6.565038 11.358512 7.688852 32 H 6.723456 7.860035 6.928037 8.557743 6.951635 33 H 5.662429 7.554500 7.103976 11.053409 7.923408 34 H 2.381976 4.088454 3.057090 6.976096 3.652965 35 H 2.122353 4.271025 4.327434 9.772158 5.687679 36 H 3.492654 1.081140 2.214970 6.608709 2.940445 37 H 4.823475 2.748226 2.728770 4.584266 2.163501 38 H 6.860415 5.078203 4.648585 2.672609 3.408958 39 H 6.170670 5.881438 4.630605 2.673845 3.409888 40 H 3.761169 4.024974 2.679741 4.593819 2.152936 41 H 4.867359 7.082941 6.197628 9.581474 6.790211 42 H 7.650013 10.051893 9.587719 13.757892 10.534381 43 H 6.529316 8.785585 8.636066 13.490337 9.805752 44 H 3.354814 5.068764 4.916413 9.722940 6.008719 45 H 2.545654 3.845227 3.433337 7.965185 4.346787 46 H 2.753571 4.800754 4.186814 8.558285 5.079743 47 H 2.708799 4.545292 4.450769 9.486931 5.638584 48 H 3.436197 5.732082 5.409979 10.216996 6.522724 21 22 23 24 25 21 C 0.000000 22 C 1.385541 0.000000 23 C 2.411356 1.403511 0.000000 24 C 2.794161 2.432062 1.402358 0.000000 25 C 2.419641 2.793465 2.410681 1.386234 0.000000 26 C 7.935223 8.959574 8.901496 7.798926 6.604979 27 C 8.587206 9.472749 9.211350 7.995822 6.934199 28 C 9.974269 10.855837 10.567705 9.332250 8.300492 29 C 10.745994 11.727699 11.566598 10.386553 9.272731 30 C 10.240385 11.325768 11.329779 10.243322 9.036030 31 C 8.886417 10.000076 10.068253 9.032938 7.788776 32 H 7.706160 8.104713 7.796914 7.043640 6.590955 33 H 8.934432 9.870600 9.903318 9.001481 7.971201 34 H 4.980807 5.872138 5.719879 4.611910 3.415855 35 H 6.789084 8.054416 8.375076 7.517765 6.145992 36 H 2.939196 4.259958 5.276523 5.287816 4.288351 37 H 1.085515 2.135534 3.391382 3.879425 3.407465 38 H 2.149492 1.085224 2.160161 3.413933 3.878642 39 H 3.879543 3.414367 2.159366 1.085404 2.150432 40 H 3.400742 3.878169 3.396207 2.145277 1.084747 41 H 8.128383 8.898616 8.505194 7.236697 6.277142 42 H 11.824065 12.792234 12.600817 11.401300 10.312359 43 H 10.980223 12.117697 12.204511 11.163974 9.924085 44 H 6.954008 8.099976 8.412497 7.653156 6.432210 45 H 5.268254 6.359672 6.661439 5.962009 4.784934 46 H 6.441976 7.425745 7.293922 6.131021 4.901170 47 H 6.849488 8.004498 8.143857 7.165280 5.850352 48 H 7.836019 8.931644 8.914764 7.792816 6.514615 26 27 28 29 30 26 C 0.000000 27 C 1.395269 0.000000 28 C 2.410654 1.387848 0.000000 29 C 2.827471 2.431131 1.388254 0.000000 30 C 2.445336 2.788982 2.386293 1.391539 0.000000 31 C 1.396528 2.382523 2.727831 2.397311 1.386568 32 H 5.509636 5.426214 6.200958 6.975075 7.039927 33 H 2.976657 3.446396 3.806474 3.786307 3.351100 34 H 3.195461 3.619759 5.007139 5.884502 5.635596 35 H 2.779527 4.060888 5.028544 5.088581 4.135007 36 H 7.267750 8.275625 9.579245 10.023775 9.215670 37 H 8.246250 9.041360 10.416075 11.073426 10.442179 38 H 9.936707 10.493822 11.877284 12.719573 12.272957 39 H 8.020000 8.028550 9.307527 10.454704 10.455451 40 H 5.792819 6.007888 7.353518 8.374113 8.227055 41 H 2.147110 1.082927 2.149521 3.407317 3.871816 42 H 3.912035 3.407808 2.149623 1.084778 2.165511 43 H 3.413240 3.873348 3.384514 2.165486 1.084898 44 H 2.740280 3.984677 4.914857 4.960479 4.024934 45 H 3.454986 4.471231 5.688934 6.107957 5.409578 46 H 3.324618 3.667677 4.774777 5.492126 5.268973 47 H 4.016772 4.744715 5.684608 6.023569 5.467785 48 H 2.672905 3.207400 3.974526 4.302758 3.914179 31 32 33 34 35 31 C 0.000000 32 H 6.355842 0.000000 33 H 2.910448 4.167022 0.000000 34 H 4.429855 4.950945 4.889635 0.000000 35 H 2.854963 7.102166 4.721567 3.473740 0.000000 36 H 7.843024 8.662015 8.488022 5.127357 5.219558 37 H 9.063581 8.192936 9.132350 5.512770 6.805297 38 H 10.932805 8.856668 10.713491 6.896352 8.926413 39 H 9.325300 7.076900 9.263824 4.916959 8.055231 40 H 7.037727 6.250235 7.386763 2.644969 5.600341 41 H 3.370713 5.079789 4.039095 3.184879 4.535911 42 H 3.392081 7.731790 4.550293 6.940343 6.099078 43 H 2.137591 7.838026 3.882427 6.555114 4.609235 44 H 2.789403 5.170946 2.713657 3.623320 2.566896 45 H 4.092270 4.607079 3.805158 2.529037 3.052063 46 H 4.270464 7.289191 6.108524 2.631790 3.064463 47 H 4.463627 8.516817 6.723621 3.868199 2.519139 48 H 3.104377 7.765963 5.584911 3.734774 2.485453 36 37 38 39 40 36 H 0.000000 37 H 2.326203 0.000000 38 H 4.726551 2.462939 0.000000 39 H 6.301608 4.964769 4.308501 0.000000 40 H 4.754305 4.302595 4.963364 2.478589 0.000000 41 H 8.157902 8.694173 9.941544 7.167199 5.306329 42 H 11.094139 12.157877 13.788299 11.426371 9.394575 43 H 9.740650 11.098732 13.033630 11.427816 9.156030 44 H 5.959235 6.965630 8.902616 8.175967 6.009047 45 H 4.747184 5.371987 7.175166 6.546294 4.499617 46 H 5.814989 6.881687 8.455376 6.354610 4.010868 47 H 5.443616 7.041697 8.942470 7.575042 5.171779 48 H 6.737057 8.124644 9.927518 8.049999 5.663049 41 42 43 44 45 41 H 0.000000 42 H 4.292964 0.000000 43 H 4.956246 2.524191 0.000000 44 H 4.475222 5.957268 4.499195 0.000000 45 H 4.548596 7.163268 6.060095 1.772170 0.000000 46 H 3.492628 6.457222 6.110669 4.752974 4.397777 47 H 4.897837 6.949480 6.058861 4.911865 4.842477 48 H 3.552343 5.209034 4.619729 4.417931 4.745771 46 47 48 46 H 0.000000 47 H 1.776591 0.000000 48 H 1.774230 1.773377 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2324436 0.0748924 0.0666905 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3141.3748526668 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3141.3201436255 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.049208 -0.017603 0.022628 Rot= 0.999999 0.000686 0.000539 -0.000936 Ang= 0.15 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= 39814347. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3187 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 593. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2386 72. Error on total polarization charges = 0.01059 SCF Done: E(RAPFD) = -1794.26375070 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 0.001171071 -0.000554340 -0.000577402 2 9 0.000135641 -0.000678984 -0.000108753 3 9 0.000945377 -0.000306300 -0.000491029 4 8 0.003656510 0.003149753 -0.004680755 5 7 0.002878012 0.000700570 0.001037589 6 7 -0.000468089 -0.001309915 0.001272236 7 7 0.000778114 0.001395343 -0.000706808 8 7 -0.001699741 -0.001588857 0.001967820 9 7 -0.000132868 -0.000203462 0.000216119 10 6 -0.002600764 -0.000013251 -0.001478498 11 6 -0.000046856 -0.000373603 0.000593587 12 6 -0.000373572 -0.000039791 -0.000503095 13 6 0.000004129 0.000134414 0.000056420 14 6 0.000425423 0.000018847 -0.000699262 15 6 -0.000287267 -0.000029483 -0.000136663 16 6 -0.003213120 0.001327080 0.000200865 17 6 0.000518566 0.000033187 -0.000277921 18 6 0.000221062 -0.000324730 0.001039574 19 6 0.000456267 0.000341574 -0.000351288 20 6 0.000173018 -0.000087908 -0.000030514 21 6 -0.000135929 0.000101009 -0.000311103 22 6 0.000429860 -0.000218938 0.000047809 23 6 -0.000590969 0.000011402 0.000160862 24 6 0.000375199 -0.000204406 0.000218309 25 6 -0.000452730 0.000302112 0.000106204 26 6 -0.000090544 -0.000579868 0.000244644 27 6 -0.000101942 -0.000192805 0.000185016 28 6 -0.001477404 0.000514381 0.000965280 29 6 0.000543789 -0.000141358 -0.000311099 30 6 -0.000096718 -0.000044737 0.000150336 31 6 -0.000687755 -0.000075983 0.000274234 32 1 -0.000237040 -0.000066103 -0.000086217 33 1 0.000370540 0.000209143 -0.000007305 34 1 -0.000600059 -0.001621885 0.002425700 35 1 -0.000149822 0.000244228 -0.000197232 36 1 0.000001040 0.000062077 -0.000114782 37 1 0.000018294 -0.000066392 -0.000020251 38 1 -0.000002122 -0.000001712 -0.000090188 39 1 -0.000104635 0.000027202 0.000043352 40 1 0.000096968 -0.000226720 0.000102335 41 1 0.000036188 -0.000106363 0.000078804 42 1 -0.000128878 0.000036879 0.000042623 43 1 0.000035516 0.000006976 -0.000042393 44 1 0.000387557 0.000380769 -0.000025071 45 1 0.000211471 0.000126992 -0.000233551 46 1 -0.000060613 0.000010486 -0.000010245 47 1 -0.000089351 -0.000112106 -0.000025624 48 1 -0.000040823 0.000035581 0.000087333 ------------------------------------------------------------------- Cartesian Forces: Max 0.004680755 RMS 0.000895957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004744300 RMS 0.000850558 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= -1.47D-04 DEPred=-4.76D-04 R= 3.08D-01 Trust test= 3.08D-01 RLast= 2.41D-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 0.01380 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 0.04363 0.04501 Eigenvalues --- 0.04677 0.05276 0.05407 0.05591 0.05634 Eigenvalues --- 0.05820 0.06690 0.07394 0.09370 0.12585 Eigenvalues --- 0.15292 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 --- 0.17196 0.17395 0.19305 0.21974 0.22088 Eigenvalues --- 0.22379 0.22836 0.23349 0.23496 0.23634 Eigenvalues --- 0.23811 0.24151 0.24510 0.24671 0.24958 Eigenvalues --- 0.24986 0.24998 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.26087 0.27220 0.29160 0.29838 Eigenvalues --- 0.30746 0.31379 0.33092 0.34259 0.34414 Eigenvalues --- 0.34449 0.34562 0.34590 0.34621 0.35278 Eigenvalues --- 0.35351 0.35360 0.35390 0.35421 0.35434 Eigenvalues --- 0.35625 0.35750 0.35873 0.35893 0.36084 Eigenvalues --- 0.37529 0.39188 0.40999 0.41564 0.42327 Eigenvalues --- 0.42954 0.43026 0.44474 0.45334 0.45618 Eigenvalues --- 0.46554 0.46663 0.46850 0.46948 0.47495 Eigenvalues --- 0.47744 0.47867 0.48039 0.49172 0.51608 Eigenvalues --- 0.52291 0.53458 0.54297 0.56146 0.59020 Eigenvalues --- 0.61846 0.64132 1.25945 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-8.32529683D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.95313 0.04687 Iteration 1 RMS(Cart)= 0.07966488 RMS(Int)= 0.00096983 Iteration 2 RMS(Cart)= 0.00182746 RMS(Int)= 0.00001309 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00001309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28444 -0.00109 0.00009 -0.00315 -0.00305 3.28139 R2 3.24090 0.00008 0.00014 -0.00191 -0.00178 3.23912 R3 2.56262 -0.00035 0.00017 -0.00271 -0.00254 2.56008 R4 2.54125 0.00110 -0.00030 0.00536 0.00505 2.54630 R5 2.65255 0.00107 -0.00026 0.00502 0.00476 2.65731 R6 1.84536 0.00296 -0.00015 0.00528 0.00513 1.85049 R7 2.55149 -0.00122 -0.00013 0.00060 0.00047 2.55195 R8 2.54194 0.00029 0.00026 -0.00339 -0.00313 2.53881 R9 2.72394 0.00085 -0.00029 0.00530 0.00500 2.72894 R10 2.49699 -0.00000 -0.00003 0.00041 0.00038 2.49737 R11 2.56684 -0.00001 -0.00004 0.00052 0.00048 2.56732 R12 2.49809 -0.00081 -0.00037 0.00445 0.00409 2.50218 R13 2.46267 0.00155 -0.00007 0.00235 0.00229 2.46496 R14 2.60060 0.00036 -0.00005 0.00111 0.00106 2.60166 R15 2.19837 0.00011 -0.00006 0.00096 0.00090 2.19927 R16 2.04440 -0.00025 -0.00006 0.00051 0.00044 2.04485 R17 2.04227 -0.00014 0.00002 -0.00052 -0.00050 2.04177 R18 2.93818 0.00067 0.00001 0.00129 0.00130 2.93949 R19 2.06052 -0.00005 0.00010 -0.00145 -0.00136 2.05916 R20 2.06189 -0.00029 0.00005 -0.00116 -0.00111 2.06078 R21 2.95094 0.00330 0.00018 0.00452 0.00470 2.95564 R22 2.87510 -0.00154 -0.00012 -0.00123 -0.00135 2.87376 R23 2.89655 0.00012 0.00001 0.00017 0.00017 2.89672 R24 2.83672 0.00283 0.00003 0.00455 0.00458 2.84131 R25 2.06547 0.00030 0.00008 -0.00060 -0.00052 2.06495 R26 2.06430 -0.00006 -0.00003 0.00035 0.00032 2.06461 R27 2.06503 0.00013 0.00005 -0.00052 -0.00047 2.06456 R28 2.06597 -0.00007 -0.00001 0.00000 -0.00001 2.06596 R29 2.59203 -0.00076 -0.00002 -0.00058 -0.00061 2.59141 R30 2.04306 -0.00011 -0.00003 0.00025 0.00022 2.04328 R31 2.77155 0.00023 0.00002 0.00003 0.00005 2.77160 R32 2.69990 0.00009 0.00012 -0.00156 -0.00144 2.69846 R33 2.65204 -0.00015 -0.00012 0.00157 0.00144 2.65349 R34 2.65196 -0.00014 -0.00014 0.00185 0.00170 2.65366 R35 2.61829 0.00026 0.00002 0.00006 0.00008 2.61837 R36 2.05133 -0.00005 0.00004 -0.00060 -0.00056 2.05077 R37 2.65225 -0.00036 -0.00012 0.00128 0.00115 2.65340 R38 2.05078 -0.00009 0.00001 -0.00025 -0.00024 2.05054 R39 2.65007 -0.00020 -0.00010 0.00117 0.00107 2.65114 R40 2.61960 0.00029 0.00003 -0.00012 -0.00008 2.61952 R41 2.05112 -0.00012 -0.00001 -0.00009 -0.00010 2.05102 R42 2.04987 -0.00009 0.00000 -0.00018 -0.00018 2.04970 R43 2.63668 -0.00061 -0.00007 0.00026 0.00019 2.63686 R44 2.63905 -0.00033 -0.00002 -0.00018 -0.00020 2.63886 R45 2.62265 -0.00027 0.00001 -0.00049 -0.00048 2.62217 R46 2.04643 0.00012 0.00001 0.00011 0.00012 2.04655 R47 2.62342 -0.00008 0.00001 -0.00027 -0.00026 2.62316 R48 2.62963 0.00025 0.00002 0.00008 0.00010 2.62973 R49 2.04993 -0.00005 -0.00001 0.00006 0.00005 2.04999 R50 2.62023 -0.00002 -0.00003 0.00044 0.00041 2.62065 R51 2.05016 -0.00000 0.00001 -0.00019 -0.00018 2.04998 A1 1.56326 0.00107 -0.00003 0.00267 0.00264 1.56590 A2 1.84969 0.00030 0.00050 -0.00601 -0.00550 1.84419 A3 1.91233 0.00099 0.00015 0.00015 0.00030 1.91263 A4 2.10854 -0.00048 -0.00037 0.00435 0.00397 2.11251 A5 2.25674 -0.00049 0.00021 -0.00381 -0.00362 2.25313 A6 1.79171 -0.00183 -0.00043 0.00156 0.00114 1.79285 A7 1.78896 -0.00162 -0.00027 -0.00008 -0.00034 1.78862 A8 1.95966 0.00144 0.00018 0.00102 0.00121 1.96087 A9 2.00485 0.00208 0.00048 -0.00160 -0.00112 2.00373 A10 2.12487 -0.00111 -0.00024 0.00050 0.00026 2.12513 A11 2.15344 -0.00098 -0.00025 0.00109 0.00084 2.15428 A12 1.92686 0.00037 0.00006 -0.00002 0.00004 1.92691 A13 2.14195 0.00023 0.00008 -0.00008 -0.00001 2.14194 A14 2.21434 -0.00060 -0.00014 0.00005 -0.00009 2.21425 A15 1.93779 0.00141 0.00016 0.00152 0.00167 1.93946 A16 1.90888 -0.00070 0.00018 -0.00396 -0.00378 1.90510 A17 1.86578 -0.00060 -0.00035 0.00160 0.00125 1.86703 A18 1.93318 0.00009 -0.00012 0.00413 0.00401 1.93718 A19 1.92016 -0.00049 -0.00004 -0.00154 -0.00158 1.91858 A20 1.89641 0.00025 0.00017 -0.00195 -0.00178 1.89463 A21 1.91842 -0.00100 0.00014 -0.00097 -0.00084 1.91759 A22 1.91968 0.00319 0.00043 0.01175 0.01219 1.93186 A23 1.87667 -0.00122 -0.00038 -0.00273 -0.00309 1.87358 A24 1.90960 -0.00026 0.00025 -0.00186 -0.00164 1.90797 A25 1.90100 0.00161 -0.00009 0.00094 0.00082 1.90182 A26 1.93817 -0.00236 -0.00037 -0.00720 -0.00756 1.93061 A27 1.93743 -0.00122 -0.00006 0.00254 0.00239 1.93983 A28 1.90221 0.00474 0.00060 0.01557 0.01615 1.91836 A29 1.89645 -0.00149 -0.00029 -0.00690 -0.00716 1.88929 A30 1.91644 -0.00168 -0.00004 0.00156 0.00141 1.91785 A31 1.91223 0.00102 -0.00003 -0.00512 -0.00516 1.90707 A32 1.89855 -0.00137 -0.00018 -0.00787 -0.00802 1.89053 A33 1.92015 0.00003 -0.00018 0.00265 0.00247 1.92262 A34 1.92912 0.00009 0.00021 -0.00263 -0.00242 1.92670 A35 1.92828 -0.00011 -0.00006 0.00036 0.00030 1.92858 A36 1.89868 -0.00005 0.00006 -0.00096 -0.00089 1.89778 A37 1.89434 0.00004 -0.00012 0.00181 0.00169 1.89603 A38 1.89251 -0.00001 0.00008 -0.00122 -0.00115 1.89136 A39 1.98301 -0.00175 -0.00009 -0.00239 -0.00252 1.98049 A40 2.15179 -0.00156 -0.00022 -0.00046 -0.00074 2.15105 A41 2.14829 0.00333 0.00032 0.00309 0.00335 2.15164 A42 1.92596 0.00016 0.00005 -0.00062 -0.00058 1.92538 A43 2.11008 -0.00015 0.00009 -0.00157 -0.00148 2.10860 A44 2.24686 -0.00001 -0.00014 0.00216 0.00202 2.24888 A45 1.99278 -0.00091 -0.00011 -0.00064 -0.00076 1.99202 A46 2.08201 0.00077 0.00006 0.00101 0.00107 2.08308 A47 2.20835 0.00015 0.00005 -0.00036 -0.00030 2.20805 A48 2.11610 -0.00025 0.00006 -0.00146 -0.00140 2.11470 A49 2.08837 0.00047 0.00004 0.00051 0.00055 2.08892 A50 2.07871 -0.00021 -0.00010 0.00095 0.00085 2.07956 A51 2.10653 0.00011 0.00006 -0.00060 -0.00054 2.10599 A52 2.09798 -0.00005 -0.00014 0.00182 0.00168 2.09966 A53 2.07850 -0.00006 0.00007 -0.00117 -0.00110 2.07740 A54 2.08860 0.00004 0.00011 -0.00152 -0.00140 2.08720 A55 2.10181 -0.00003 0.00014 -0.00206 -0.00191 2.09989 A56 2.09273 -0.00001 -0.00025 0.00358 0.00332 2.09606 A57 2.09195 0.00015 0.00008 -0.00078 -0.00070 2.09124 A58 2.09383 -0.00012 0.00016 -0.00249 -0.00233 2.09150 A59 2.09740 -0.00004 -0.00024 0.00327 0.00303 2.10044 A60 2.08821 -0.00000 0.00018 -0.00260 -0.00242 2.08579 A61 2.09289 0.00000 -0.00025 0.00346 0.00321 2.09610 A62 2.10208 0.00000 0.00006 -0.00086 -0.00080 2.10128 A63 2.10685 0.00011 -0.00002 0.00053 0.00051 2.10736 A64 2.08184 0.00015 -0.00013 0.00246 0.00232 2.08416 A65 2.09446 -0.00025 0.00015 -0.00300 -0.00285 2.09161 A66 2.10095 -0.00005 -0.00015 0.00209 0.00193 2.10288 A67 2.13654 -0.00050 0.00002 -0.00133 -0.00132 2.13522 A68 2.04495 0.00055 0.00011 -0.00037 -0.00027 2.04468 A69 2.09497 -0.00034 -0.00001 -0.00081 -0.00082 2.09415 A70 2.08662 0.00012 -0.00010 0.00170 0.00160 2.08822 A71 2.10157 0.00022 0.00011 -0.00088 -0.00077 2.10081 A72 2.07190 -0.00023 0.00012 -0.00218 -0.00206 2.06984 A73 2.07737 -0.00003 -0.00003 0.00031 0.00028 2.07765 A74 2.13391 0.00026 -0.00009 0.00187 0.00178 2.13569 A75 2.06445 -0.00014 0.00008 -0.00132 -0.00125 2.06320 A76 2.09859 0.00020 -0.00017 0.00294 0.00277 2.10137 A77 2.12014 -0.00007 0.00009 -0.00162 -0.00153 2.11861 A78 2.08208 -0.00012 -0.00002 0.00004 0.00002 2.08210 A79 2.11993 0.00000 0.00010 -0.00151 -0.00141 2.11852 A80 2.08118 0.00012 -0.00008 0.00147 0.00139 2.08257 A81 2.08332 -0.00031 0.00009 -0.00195 -0.00186 2.08146 A82 2.05379 0.00052 -0.00001 0.00140 0.00138 2.05517 A83 2.14600 -0.00021 -0.00008 0.00060 0.00053 2.14653 A84 3.14654 -0.00045 -0.00032 -0.01015 -0.01047 3.13606 A85 3.13624 0.00040 0.00040 0.00718 0.00758 3.14382 D1 -0.00391 0.00031 0.00015 0.00994 0.01007 0.00616 D2 -3.13078 -0.00035 -0.00047 -0.00802 -0.00845 -3.13923 D3 0.01024 -0.00022 -0.00009 -0.00718 -0.00727 0.00296 D4 -3.10759 -0.00009 0.00014 -0.00600 -0.00587 -3.11346 D5 1.24390 0.00032 -0.00256 0.04766 0.04510 1.28900 D6 -0.85973 -0.00075 -0.00324 0.04312 0.03987 -0.81986 D7 -2.97231 0.00099 -0.00281 0.04665 0.04383 -2.92848 D8 0.01001 -0.00000 0.00011 -0.00219 -0.00209 0.00792 D9 3.04840 0.00009 -0.00002 0.00386 0.00386 3.05226 D10 -0.01086 -0.00009 -0.00020 0.00176 0.00156 -0.00930 D11 3.13813 0.00006 -0.00041 0.00789 0.00748 -3.13758 D12 -3.03786 -0.00021 -0.00002 -0.00562 -0.00562 -3.04348 D13 0.11113 -0.00006 -0.00022 0.00051 0.00029 0.11142 D14 -1.57859 0.00029 -0.00041 0.01212 0.01171 -1.56688 D15 2.56605 -0.00027 -0.00048 0.00861 0.00813 2.57418 D16 0.51589 0.00013 -0.00058 0.01210 0.01152 0.52741 D17 1.43723 0.00051 -0.00057 0.01990 0.01933 1.45656 D18 -0.70131 -0.00006 -0.00065 0.01639 0.01575 -0.68556 D19 -2.75147 0.00034 -0.00075 0.01989 0.01914 -2.73233 D20 -0.00628 0.00007 0.00001 0.00202 0.00203 -0.00424 D21 3.12783 0.00000 -0.00000 0.00034 0.00033 3.12817 D22 0.00007 -0.00012 -0.00012 -0.00101 -0.00114 -0.00108 D23 -3.13391 -0.00005 -0.00011 0.00070 0.00059 -3.13332 D24 0.00645 0.00011 0.00019 -0.00048 -0.00029 0.00617 D25 3.14027 -0.00004 0.00041 -0.00692 -0.00651 3.13376 D26 -0.00363 -0.00030 -0.00016 -0.00977 -0.00993 -0.01356 D27 3.12327 0.00031 0.00045 0.00811 0.00856 3.13183 D28 0.01194 0.00012 0.00010 0.00409 0.00419 0.01613 D29 -3.13972 0.00011 -0.00003 0.00534 0.00530 -3.13442 D30 0.95014 -0.00165 -0.00323 0.00795 0.00473 0.95487 D31 3.05984 0.00151 -0.00244 0.02068 0.01823 3.07807 D32 -1.10177 -0.00054 -0.00280 0.01127 0.00847 -1.09331 D33 3.07454 -0.00151 -0.00297 0.00680 0.00383 3.07837 D34 -1.09895 0.00164 -0.00219 0.01952 0.01733 -1.08161 D35 1.02263 -0.00041 -0.00254 0.01011 0.00757 1.03020 D36 -1.11169 -0.00146 -0.00287 0.00601 0.00315 -1.10854 D37 0.99801 0.00170 -0.00208 0.01874 0.01665 1.01466 D38 3.11959 -0.00035 -0.00244 0.00933 0.00689 3.12647 D39 -1.04476 0.00063 0.00114 0.04447 0.04559 -0.99917 D40 1.06815 0.00088 0.00144 0.05822 0.05970 1.12785 D41 3.13449 0.00109 0.00139 0.05369 0.05508 -3.09361 D42 3.12949 0.00002 0.00052 0.03947 0.03997 -3.11372 D43 -1.04079 0.00027 0.00083 0.05322 0.05408 -0.98671 D44 1.02555 0.00048 0.00078 0.04869 0.04946 1.07502 D45 1.03049 -0.00032 0.00071 0.04408 0.04475 1.07524 D46 -3.13979 -0.00007 0.00102 0.05783 0.05886 -3.08093 D47 -1.07344 0.00013 0.00097 0.05329 0.05424 -1.01920 D48 -0.02602 0.00057 -0.00108 -0.02180 -0.02287 -0.04889 D49 -3.12493 0.00033 -0.00089 -0.03283 -0.03372 3.12454 D50 2.05215 -0.00042 -0.00118 -0.02399 -0.02517 2.02699 D51 -1.04675 -0.00066 -0.00099 -0.03503 -0.03602 -1.08277 D52 -2.12694 -0.00117 -0.00116 -0.03020 -0.03136 -2.15830 D53 1.05734 -0.00141 -0.00097 -0.04123 -0.04221 1.01513 D54 0.99854 0.00199 -0.00002 0.01541 0.01539 1.01392 D55 3.09572 0.00201 0.00008 0.01425 0.01431 3.11003 D56 -1.09272 0.00199 0.00027 0.01125 0.01151 -1.08120 D57 -1.10597 -0.00205 -0.00071 -0.00672 -0.00742 -1.11339 D58 0.99121 -0.00203 -0.00061 -0.00789 -0.00849 0.98272 D59 3.08596 -0.00205 -0.00041 -0.01089 -0.01129 3.07467 D60 3.09310 0.00002 -0.00044 0.00511 0.00468 3.09778 D61 -1.09290 0.00005 -0.00034 0.00395 0.00360 -1.08929 D62 1.00185 0.00002 -0.00014 0.00095 0.00081 1.00265 D63 2.36627 -0.00008 -0.00127 0.00276 0.00147 2.36774 D64 -0.75922 -0.00075 -0.00194 -0.01682 -0.01880 -0.77802 D65 -1.79123 0.00038 -0.00098 0.01679 0.01584 -1.77540 D66 1.36647 -0.00029 -0.00165 -0.00279 -0.00443 1.36203 D67 0.30124 -0.00021 -0.00116 0.00667 0.00553 0.30677 D68 -2.82424 -0.00089 -0.00182 -0.01292 -0.01474 -2.83898 D69 -0.01463 0.00012 0.00002 0.00345 0.00346 -0.01117 D70 3.13789 0.00013 0.00016 0.00209 0.00224 3.14013 D71 3.10082 -0.00002 -0.00023 0.00208 0.00185 3.10267 D72 -0.02985 -0.00002 -0.00008 0.00072 0.00063 -0.02921 D73 2.85002 -0.00005 -0.00006 -0.00144 -0.00150 2.84852 D74 -0.28898 -0.00007 -0.00015 -0.00068 -0.00083 -0.28981 D75 -0.30300 -0.00006 -0.00021 -0.00002 -0.00024 -0.30324 D76 2.84118 -0.00008 -0.00030 0.00074 0.00043 2.84161 D77 3.13178 0.00003 -0.00015 0.00288 0.00273 3.13451 D78 -0.02989 0.00002 -0.00033 0.00517 0.00485 -0.02504 D79 -0.01239 0.00005 -0.00005 0.00212 0.00206 -0.01033 D80 3.10912 0.00005 -0.00023 0.00442 0.00419 3.11331 D81 -3.13538 -0.00003 0.00016 -0.00287 -0.00271 -3.13809 D82 -0.00183 -0.00008 0.00023 -0.00519 -0.00496 -0.00679 D83 0.00875 -0.00005 0.00006 -0.00212 -0.00206 0.00669 D84 -3.14089 -0.00010 0.00014 -0.00444 -0.00431 3.13799 D85 0.00738 -0.00001 -0.00002 -0.00011 -0.00013 0.00725 D86 3.13888 -0.00002 -0.00007 0.00043 0.00035 3.13923 D87 -3.11436 -0.00001 0.00016 -0.00241 -0.00225 -3.11661 D88 0.01714 -0.00002 0.00011 -0.00188 -0.00177 0.01537 D89 3.13964 -0.00004 0.00007 -0.00203 -0.00196 3.13769 D90 0.00138 -0.00003 0.00008 -0.00194 -0.00186 -0.00048 D91 0.00809 -0.00003 0.00012 -0.00252 -0.00240 0.00569 D92 -3.13018 -0.00002 0.00013 -0.00244 -0.00231 -3.13248 D93 3.13996 0.00004 -0.00006 0.00202 0.00196 -3.14126 D94 0.00227 0.00005 -0.00015 0.00323 0.00309 0.00536 D95 -0.00496 0.00004 -0.00007 0.00194 0.00187 -0.00309 D96 3.14053 0.00004 -0.00015 0.00315 0.00300 -3.13966 D97 -0.00018 0.00000 -0.00000 0.00011 0.00011 -0.00007 D98 -3.13367 0.00005 -0.00008 0.00242 0.00234 -3.13133 D99 3.13749 0.00000 0.00008 -0.00110 -0.00102 3.13648 D100 0.00400 0.00005 0.00001 0.00121 0.00122 0.00522 D101 -3.10170 0.00001 0.00017 -0.00364 -0.00348 -3.10518 D102 0.03311 -0.00008 -0.00020 -0.00085 -0.00105 0.03206 D103 -0.00060 0.00022 -0.00001 0.00680 0.00679 0.00619 D104 3.13421 0.00013 -0.00038 0.00960 0.00922 -3.13976 D105 -0.02937 -0.00022 -0.00026 -0.00019 -0.00046 -0.02983 D106 3.09885 0.00005 -0.00018 0.00503 0.00484 3.10369 D107 -3.12958 -0.00044 -0.00007 -0.01095 -0.01102 -3.14059 D108 -0.00135 -0.00017 0.00001 -0.00573 -0.00572 -0.00707 D109 3.14020 -0.00009 0.00006 -0.00343 -0.00337 3.13683 D110 0.00217 -0.00011 0.00000 -0.00346 -0.00345 -0.00128 D111 0.00545 0.00000 0.00044 -0.00626 -0.00582 -0.00037 D112 -3.13258 -0.00002 0.00038 -0.00629 -0.00591 -3.13849 D113 -3.13976 -0.00007 -0.00006 -0.00142 -0.00148 -3.14123 D114 0.00056 0.00002 -0.00010 0.00187 0.00177 0.00234 D115 -0.00174 -0.00005 -0.00001 -0.00139 -0.00140 -0.00314 D116 3.13858 0.00005 -0.00004 0.00189 0.00186 3.14044 D117 -0.00021 0.00010 0.00001 0.00258 0.00259 0.00238 D118 3.14065 0.00014 0.00004 0.00343 0.00347 -3.13906 D119 -3.14052 -0.00000 0.00005 -0.00075 -0.00070 -3.14121 D120 0.00035 0.00004 0.00008 0.00010 0.00018 0.00053 D121 3.13021 0.00027 0.00007 0.00615 0.00622 3.13644 D122 0.00178 0.00001 -0.00002 0.00104 0.00102 0.00280 D123 -0.01066 0.00023 0.00004 0.00532 0.00536 -0.00530 D124 -3.13910 -0.00003 -0.00005 0.00021 0.00016 -3.13894 Item Value Threshold Converged? Maximum Force 0.004744 0.000002 NO RMS Force 0.000851 0.000001 NO Maximum Displacement 0.297937 0.000006 NO RMS Displacement 0.079481 0.000004 NO Predicted change in Energy=-4.343431D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003433 7.918013 6.650592 2 9 0 -2.033962 10.774982 2.894163 3 9 0 2.401365 9.618259 -0.013967 4 8 0 1.076700 8.334005 4.419892 5 7 0 1.139589 11.082839 5.103496 6 7 0 2.187866 10.774444 5.897024 7 7 0 2.753165 12.411583 4.448262 8 7 0 -0.521133 7.346742 6.469066 9 7 0 3.783075 4.390532 12.010979 10 6 0 3.128874 11.597854 5.469241 11 6 0 1.495111 12.052527 4.244284 12 6 0 -0.088953 10.326352 5.165311 13 6 0 -0.058894 9.126585 4.175733 14 6 0 -1.366512 8.284926 4.343117 15 6 0 -1.362736 7.066556 3.412916 16 6 0 -1.508136 7.837350 5.771507 17 6 0 -2.220740 7.259070 8.025809 18 6 0 -0.897893 7.022233 7.752873 19 6 0 2.990636 4.838969 11.286144 20 6 0 0.097290 6.465251 8.675098 21 6 0 -0.127750 6.444403 10.060955 22 6 0 0.815964 5.908082 10.922117 23 6 0 2.012562 5.388529 10.402721 24 6 0 2.253918 5.410278 9.020887 25 6 0 1.299963 5.945718 8.169535 26 6 0 0.056808 9.659548 2.756166 27 6 0 1.183991 9.377156 1.983661 28 6 0 1.298502 9.904519 0.705305 29 6 0 0.321483 10.716797 0.146282 30 6 0 -0.810148 11.001676 0.904426 31 6 0 -0.922264 10.472613 2.181413 32 1 0 4.114947 11.616431 5.914467 33 1 0 0.814103 12.463531 3.513054 34 1 0 0.887073 7.848624 5.248962 35 1 0 -2.218368 8.923633 4.097263 36 1 0 -2.771165 7.063434 8.935686 37 1 0 -1.039006 6.864680 10.474089 38 1 0 0.637160 5.896875 11.992322 39 1 0 3.179479 5.005941 8.623599 40 1 0 1.476805 5.956596 7.099451 41 1 0 1.967645 8.749145 2.389067 42 1 0 0.444416 11.112891 -0.856116 43 1 0 -1.606278 11.628709 0.517380 44 1 0 -0.927577 10.988260 4.950950 45 1 0 -0.187254 9.961893 6.188410 46 1 0 -0.491131 6.440073 3.616584 47 1 0 -2.266008 6.470502 3.562644 48 1 0 -1.328503 7.383404 2.367138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.817977 0.000000 3 F 8.747515 5.428385 0.000000 4 O 4.668678 4.238212 4.802412 0.000000 5 N 5.438222 3.879093 5.470421 2.833260 0.000000 6 N 5.972993 5.180831 6.026786 3.061429 1.350436 7 N 7.627637 5.292473 5.276164 4.408853 2.190552 8 N 2.553648 5.178940 7.465286 2.779724 4.310591 9 N 9.339891 12.558482 13.184748 8.972181 9.974382 10 C 7.248586 5.827780 5.874831 3.995655 2.087166 11 C 6.566690 3.988647 4.987951 3.746106 1.343479 12 C 4.062062 3.023647 5.790337 2.425664 1.444095 13 C 4.031859 2.874114 4.883462 1.406189 2.474679 14 C 2.852819 2.957252 5.912602 2.444911 3.832367 15 C 3.728192 3.804218 5.694135 2.927674 5.024960 16 C 1.736436 4.145514 7.206077 2.958868 4.241449 17 C 1.714070 6.223368 9.569097 5.003122 5.869662 18 C 2.539832 6.243464 8.828831 4.090052 5.259188 19 C 8.179102 11.441512 12.283378 7.938755 8.979834 20 C 3.977892 7.518992 9.526284 4.749554 5.929996 21 C 4.698048 8.587809 10.861576 6.069834 6.906348 22 C 6.072359 9.811057 11.656622 6.944927 7.793535 23 C 6.755514 10.087947 11.249407 6.733937 7.827454 24 C 6.288622 9.203408 9.967820 5.577022 6.983239 25 C 4.971555 7.890907 9.037165 4.451245 5.984675 26 C 5.250198 2.373722 3.629365 2.359074 2.950955 27 C 6.437691 3.624660 2.351733 2.652339 3.555939 28 C 7.602584 4.080947 1.347443 4.039043 4.556070 29 C 7.822680 3.619718 2.357621 4.950940 5.037585 30 C 6.880255 2.346948 3.615399 4.799497 4.630363 31 C 5.552550 1.354737 4.073834 3.685145 3.627973 32 H 8.055526 6.902127 6.486554 4.715826 3.129719 33 H 6.714124 3.368338 4.801546 4.236071 2.131140 34 H 4.135869 4.758266 5.755268 0.979239 3.247318 35 H 2.854310 2.215615 6.223074 3.362919 4.117105 36 H 2.450696 7.128749 10.647933 6.067355 6.792296 37 H 4.425789 8.586948 11.376189 6.579394 7.168152 38 H 6.772960 10.663364 12.692994 7.967088 8.637278 39 H 7.113460 9.658584 9.822754 5.759240 7.313068 40 H 4.911330 7.295669 8.053776 3.604468 5.511435 41 H 6.600227 4.513535 2.591919 2.256186 3.674225 42 H 8.856951 4.507897 2.602458 5.996520 6.000096 43 H 7.303259 2.561417 4.515024 5.769146 5.373102 44 H 4.077301 2.345197 6.132630 3.368118 2.074944 45 H 3.510259 3.863096 6.729674 2.715742 2.047943 46 H 4.207276 4.657645 5.625682 2.586576 5.140568 47 H 3.489199 4.362254 6.669700 3.921889 5.936832 48 H 4.630246 3.504030 4.957434 3.301884 5.221585 6 7 8 9 10 6 N 0.000000 7 N 2.258029 0.000000 8 N 4.406251 6.360604 0.000000 9 N 8.982175 11.072157 7.614341 0.000000 10 C 1.321551 1.358569 5.691585 9.755398 0.000000 11 C 2.201126 1.324095 5.582052 11.147309 2.091992 12 C 2.433124 3.597218 3.280950 9.853412 3.473255 13 C 3.275089 4.332800 2.939537 9.928846 4.235823 14 C 4.609331 5.831988 2.472754 10.024004 5.696678 15 C 5.703157 6.825093 3.182272 10.371459 6.703409 16 C 4.722574 6.390091 1.304400 8.877414 5.977843 17 C 6.027054 8.005433 2.306470 7.756023 7.347071 18 C 5.200498 7.300395 1.376741 6.853377 6.508927 19 C 8.057104 10.205758 6.467278 1.163805 8.918407 20 C 5.536908 7.763935 2.454802 5.386796 6.768429 21 C 6.438141 8.683849 3.724330 4.828616 7.632004 22 C 7.128475 9.378649 4.866953 3.506041 8.213215 23 C 7.024252 9.237281 5.072263 2.591758 8.008813 24 C 6.207831 8.377137 4.238230 3.509822 7.187895 25 C 5.410109 7.600466 2.858471 4.831267 6.525576 26 C 3.955931 4.207995 4.412337 11.282693 4.533806 27 C 4.274879 4.212400 5.210459 11.496467 4.567641 28 C 5.338696 4.734040 6.563096 12.821677 5.377056 29 C 6.046300 5.224214 7.214213 13.884354 6.082072 30 C 5.828015 5.219560 6.663880 13.717159 6.058784 31 C 4.854871 4.733601 5.321273 12.480076 5.337387 32 H 2.103066 2.153247 6.327010 9.459980 1.082086 33 H 3.228553 2.153433 6.058250 12.091437 3.151861 34 H 3.266875 4.994398 1.929658 8.128352 4.373891 35 H 5.106812 6.083184 3.315515 10.917565 6.134066 36 H 6.899061 8.902690 3.350690 7.717505 8.208998 37 H 6.829969 9.025479 4.067037 5.633463 8.051252 38 H 7.959148 10.189786 5.826673 3.488008 9.014454 39 H 6.457023 8.512269 4.880153 3.495340 7.307931 40 H 5.016283 7.093994 2.514289 5.647525 6.100057 41 H 4.056611 4.274433 4.980676 10.717951 4.353282 42 H 6.982768 5.929026 8.293036 14.896271 6.888515 43 H 6.638212 5.921948 7.411838 14.612978 6.851536 44 H 3.262937 3.978241 3.966173 10.750082 4.134612 45 H 2.527121 4.204183 2.651274 8.983646 3.766998 46 H 5.582490 6.846610 2.993259 9.640297 6.568065 47 H 6.618930 7.827698 3.501382 10.596794 7.683072 48 H 6.026947 6.802475 4.180789 11.317649 6.874070 11 12 13 14 15 11 C 0.000000 12 C 2.517385 0.000000 13 C 3.313724 1.555510 0.000000 14 C 4.732174 2.544716 1.564057 0.000000 15 C 5.806752 3.914037 2.554528 1.532878 0.000000 16 C 5.396260 2.928598 2.511757 1.503555 2.485602 17 C 7.147357 4.704804 4.794191 3.917181 4.695958 18 C 6.583352 4.273999 4.234164 3.666120 4.365006 19 C 10.191163 8.778373 8.845407 8.891849 9.268318 20 C 7.266614 5.221245 5.229854 4.921381 5.493979 21 C 8.241262 6.248069 6.467973 6.133166 6.790338 22 C 9.099940 7.313057 7.525811 7.327744 7.904233 23 C 9.088618 7.498595 7.552441 7.518381 7.941397 24 C 8.216520 6.672504 6.529590 6.576675 6.875521 25 C 7.262149 5.490393 5.283451 5.217611 5.565220 26 C 3.163789 2.503968 1.520727 2.536502 3.028206 27 C 3.516365 3.555877 2.532337 3.642124 3.723904 28 C 4.144510 4.689843 3.806780 4.791561 4.739976 29 C 4.467124 5.050897 4.348557 5.135831 5.179938 30 C 4.192035 4.373937 3.844711 4.417564 4.699260 31 C 3.548981 3.101523 2.556270 3.107458 3.648539 32 H 3.137392 4.460752 5.161732 6.604124 7.547458 33 H 1.080460 2.848332 3.512332 4.785899 5.820309 34 H 4.364847 2.664350 1.918295 2.467703 3.007380 35 H 4.858139 2.764553 2.170409 1.092725 2.156194 36 H 8.068545 5.661857 5.854072 4.955480 5.699533 37 H 8.493879 6.408502 6.763588 6.301839 7.071473 38 H 9.932786 8.170409 8.486140 8.260014 8.886729 39 H 8.465806 7.137870 6.873883 7.052681 7.213118 40 H 6.731470 5.028645 4.577699 4.593795 4.783885 41 H 3.818042 3.797987 2.727910 3.892353 3.869213 42 H 5.291592 6.095958 5.433069 6.189416 6.153312 43 H 4.867037 5.059809 4.694525 5.086711 5.408944 44 H 2.738878 1.089662 2.195770 2.805377 4.234935 45 H 3.313718 1.090516 2.182907 2.758255 4.179486 46 H 5.986552 4.202793 2.777917 2.167401 1.092546 47 H 6.765327 4.709107 3.507422 2.170337 1.092520 48 H 5.770370 4.245845 2.814534 2.172252 1.093259 16 17 18 19 20 16 C 0.000000 17 C 2.433945 0.000000 18 C 2.227695 1.371317 0.000000 19 C 7.722724 6.606445 5.689578 0.000000 20 C 3.590389 2.534756 1.466669 4.223009 0.000000 21 C 4.716475 3.030860 2.500850 3.715217 1.404164 22 C 5.970955 4.408554 3.771305 2.450452 2.424051 23 C 6.311908 5.202834 4.261623 1.427964 2.795045 24 C 5.531925 4.942750 3.760342 2.449599 2.425610 25 C 4.149004 3.760440 2.482552 3.714366 1.404255 26 C 3.855092 6.222432 5.730094 10.227701 6.725990 27 C 4.895542 7.251623 6.569910 10.506917 7.378038 28 C 6.149537 8.542437 7.924641 11.852310 8.762938 29 C 6.578897 8.972498 8.543824 12.875161 9.532399 30 C 5.847104 8.167678 7.921168 12.657211 9.043559 31 C 4.491840 6.794841 6.553387 11.399336 7.698467 32 H 6.776500 7.974038 7.043789 8.720836 7.092060 33 H 5.647562 7.527393 7.107371 11.103701 7.946061 34 H 2.451572 4.209151 3.184116 7.066156 3.778345 35 H 2.118380 4.266643 4.326946 9.772318 5.688804 36 H 3.493740 1.081257 2.215827 6.608422 2.941727 37 H 4.824982 2.747019 2.729424 4.582680 2.164967 38 H 6.860487 5.075076 4.647122 2.675201 3.408590 39 H 6.174548 5.881863 4.631259 2.674451 3.410590 40 H 3.769688 4.028203 2.683604 4.590116 2.155100 41 H 4.934908 7.178841 6.321705 9.772102 6.944681 42 H 7.646372 10.042090 9.625485 13.902511 10.609670 43 H 6.479960 8.709064 8.606613 13.535082 9.803663 44 H 3.307355 5.003388 4.856031 9.659237 5.947878 45 H 2.536182 3.849201 3.405019 7.894950 4.300127 46 H 2.762313 4.806617 4.196815 8.573703 5.092685 47 H 2.705867 4.532519 4.442315 9.484021 5.632264 48 H 3.439195 5.729930 5.414980 10.231216 6.531941 21 22 23 24 25 21 C 0.000000 22 C 1.385582 0.000000 23 C 2.410936 1.404121 0.000000 24 C 2.797052 2.435199 1.402922 0.000000 25 C 2.421678 2.795063 2.409435 1.386191 0.000000 26 C 7.983180 9.018458 8.974207 7.882280 6.681508 27 C 8.692778 9.595099 9.352874 8.148829 7.074833 28 C 10.076447 10.981238 10.721190 9.500522 8.449073 29 C 10.805365 11.810457 11.680956 10.519129 9.385799 30 C 10.250680 11.355311 11.388271 10.321298 9.099291 31 C 8.885095 10.012806 10.102030 9.082609 7.828709 32 H 7.870433 8.279197 7.959347 7.185375 6.720599 33 H 8.943825 9.892832 9.947838 9.064087 8.025009 34 H 5.114389 5.996286 5.820655 4.694807 3.510168 35 H 6.788437 8.054772 8.375949 7.522438 6.150612 36 H 2.938889 4.260075 5.276508 5.290712 4.290730 37 H 1.085219 2.134649 3.390603 3.882065 3.409727 38 H 2.148267 1.085097 2.162633 3.417617 3.880128 39 H 3.882387 3.418076 2.161791 1.085352 2.149868 40 H 3.403389 3.879670 3.394308 2.143428 1.084652 41 H 8.280120 9.067025 8.689903 7.430412 6.459010 42 H 11.887161 12.882346 12.727482 11.547696 10.435229 43 H 10.960971 12.118225 12.237475 11.219609 9.964843 44 H 6.884658 8.031375 8.350043 7.602644 6.383452 45 H 5.231910 6.312513 6.596610 5.890624 4.718722 46 H 6.454609 7.440586 7.309301 6.148355 4.917496 47 H 6.841116 7.998544 8.140238 7.165628 5.849359 48 H 7.843363 8.942202 8.928204 7.810208 6.530206 26 27 28 29 30 26 C 0.000000 27 C 1.395368 0.000000 28 C 2.409947 1.387594 0.000000 29 C 2.828308 2.431979 1.388118 0.000000 30 C 2.445784 2.789338 2.385333 1.391592 0.000000 31 C 1.396423 2.382319 2.726432 2.397560 1.386786 32 H 5.502068 5.390370 6.164281 6.962160 7.052304 33 H 3.001449 3.464328 3.829704 3.824775 3.402962 34 H 3.191053 3.617563 5.004078 5.880787 5.630035 35 H 2.741630 4.031011 4.983562 5.027578 4.061472 36 H 7.274868 8.326297 9.611094 10.008255 9.157318 37 H 8.281210 9.129163 10.494460 11.106455 10.428114 38 H 9.990050 10.610593 11.995638 12.792966 12.292076 39 H 8.113810 8.196235 9.499132 10.613526 10.557064 40 H 5.881529 6.160948 7.516847 8.505343 8.310315 41 H 2.148231 1.082989 2.148882 3.407578 3.872233 42 H 3.912930 3.409410 2.151200 1.084806 2.164673 43 H 3.414031 3.873638 3.383179 2.164615 1.084802 44 H 2.748011 3.982359 4.914816 4.971788 4.048250 45 H 3.454168 4.461182 5.681126 6.110320 5.421221 46 H 3.377215 3.754854 4.866283 5.567200 5.316559 47 H 4.026896 4.779573 5.715119 6.033048 5.451348 48 H 2.692816 3.230283 4.002357 4.331993 3.937018 31 32 33 34 35 31 C 0.000000 32 H 6.373186 0.000000 33 H 2.958376 4.168924 0.000000 34 H 4.423672 5.005841 4.931133 0.000000 35 H 2.783830 7.117883 4.697665 3.482214 0.000000 36 H 7.788526 8.790681 8.451043 5.252729 5.213086 37 H 9.044296 8.362567 9.123440 5.655075 6.803976 38 H 10.937235 9.041496 10.726149 7.024577 8.924531 39 H 9.392048 7.205073 9.344963 4.972338 8.060569 40 H 7.094860 6.355919 7.459331 2.711432 5.609879 41 H 3.371207 5.026000 4.048539 3.187095 4.524498 42 H 3.391807 7.717975 4.588087 6.937100 6.034835 43 H 2.138560 7.865183 3.940715 6.549329 4.528537 44 H 2.817135 5.172041 2.697669 3.638555 2.580234 45 H 4.105739 4.617518 3.797162 2.550029 3.094560 46 H 4.301973 7.300062 6.164122 2.558929 3.063082 47 H 4.441885 8.528085 6.738393 3.832076 2.511163 48 H 3.121336 7.754560 5.631302 3.664712 2.481431 36 37 38 39 40 36 H 0.000000 37 H 2.325201 0.000000 38 H 4.724464 2.459921 0.000000 39 H 6.304033 4.967378 4.313403 0.000000 40 H 4.758371 4.306054 4.964751 2.475049 0.000000 41 H 8.255674 8.829425 10.105847 7.372212 5.497906 42 H 11.073276 12.191037 13.868177 11.603465 9.536469 43 H 9.647101 11.052322 13.021567 11.509792 9.219649 44 H 5.889075 6.893577 8.829016 8.132921 5.976182 45 H 4.756594 5.355862 7.133683 6.467341 4.431872 46 H 5.820651 6.892448 8.468831 6.371837 4.029502 47 H 5.429211 7.030575 8.934031 7.577040 5.175110 48 H 6.732717 8.128686 9.935681 8.069544 5.683337 41 42 43 44 45 41 H 0.000000 42 H 4.294034 0.000000 43 H 4.956614 2.521489 0.000000 44 H 4.467571 5.968242 4.530711 0.000000 45 H 4.533139 7.165832 6.078855 1.769976 0.000000 46 H 3.589456 6.535711 6.145775 4.759940 4.371481 47 H 4.949072 6.958708 6.026273 4.912121 4.837941 48 H 3.567957 5.238481 4.639113 4.453292 4.749018 46 47 48 46 H 0.000000 47 H 1.775957 0.000000 48 H 1.775438 1.772439 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2357368 0.0739218 0.0657040 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9108928839 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8565206245 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.004206 0.007589 -0.006750 Rot= 1.000000 -0.000052 0.000402 0.000016 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 856. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2023 1026. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2256. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2795 2675. Error on total polarization charges = 0.01059 SCF Done: E(RAPFD) = -1794.26363146 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 -0.000239580 0.000796554 -0.000296834 2 9 -0.000291407 0.001207842 0.000134160 3 9 -0.000763817 0.000163766 0.000361710 4 8 -0.001892019 -0.001638916 0.002601797 5 7 0.001778677 -0.000419176 0.001508806 6 7 -0.000553563 -0.002118226 0.001554282 7 7 -0.000836098 0.000943698 -0.001006974 8 7 0.000342144 0.000103771 -0.001782327 9 7 -0.000441723 0.000363292 -0.000736165 10 6 -0.003699192 0.000224368 -0.001813059 11 6 0.002393203 0.001039095 0.000440020 12 6 0.001780798 0.000082278 -0.000424469 13 6 -0.001293891 0.000349774 0.000191646 14 6 0.000409782 -0.000058825 0.000610314 15 6 0.000201599 0.000081261 0.000225985 16 6 0.000123384 -0.000897231 0.000175856 17 6 -0.000127696 -0.000179523 -0.000248399 18 6 0.000871317 -0.000154503 -0.000352879 19 6 0.000721513 -0.000650620 0.001445235 20 6 0.000463879 -0.000135591 0.000115935 21 6 0.000435311 -0.000276415 -0.000939361 22 6 0.000632965 -0.000221530 -0.000785860 23 6 -0.000028160 0.000100731 -0.000150402 24 6 -0.000785409 0.000224931 0.000755693 25 6 -0.000872141 0.000295071 0.000262013 26 6 -0.000240375 -0.001206377 -0.000553247 27 6 -0.000092940 0.000040239 0.000403966 28 6 0.000483882 0.000057458 -0.000153125 29 6 0.000356693 -0.000198411 -0.000124770 30 6 -0.000007535 -0.000108492 0.000232985 31 6 0.000108644 -0.000050827 -0.000172614 32 1 -0.000405027 -0.000076329 -0.000184173 33 1 0.000382707 0.000181669 -0.000391081 34 1 0.000879651 0.001740845 -0.000351367 35 1 0.000195477 -0.000130018 0.000130239 36 1 0.000107206 -0.000045800 -0.000149809 37 1 -0.000143728 0.000173846 -0.000127343 38 1 0.000361877 -0.000141642 0.000029035 39 1 -0.000002289 0.000034546 0.000324418 40 1 -0.000228784 0.000207480 -0.000012413 41 1 0.000066328 0.000056684 0.000077766 42 1 0.000097158 -0.000059701 0.000108190 43 1 -0.000103118 -0.000000219 0.000071283 44 1 -0.000425578 0.000465077 -0.000795209 45 1 0.000412477 0.000038087 0.000003940 46 1 -0.000187295 -0.000042699 -0.000239029 47 1 -0.000196078 -0.000248644 -0.000028809 48 1 0.000250770 0.000087353 0.000054444 ------------------------------------------------------------------- Cartesian Forces: Max 0.003699192 RMS 0.000764634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003613720 RMS 0.000722558 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= 1.19D-04 DEPred=-4.34D-04 R=-2.75D-01 Trust test=-2.75D-01 RLast= 2.07D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00213 0.00328 0.00354 0.00592 0.00808 Eigenvalues --- 0.01115 0.01204 0.01283 0.01481 0.01625 Eigenvalues --- 0.01695 0.01713 0.01738 0.01802 0.01830 Eigenvalues --- 0.02017 0.02058 0.02067 0.02127 0.02134 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 0.02265 0.02332 0.02384 Eigenvalues --- 0.02462 0.02515 0.02558 0.04350 0.04497 Eigenvalues --- 0.04827 0.05392 0.05561 0.05591 0.05627 Eigenvalues --- 0.05826 0.06708 0.07435 0.09379 0.12467 Eigenvalues --- 0.14740 0.15995 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16056 0.16357 Eigenvalues --- 0.17520 0.17554 0.20043 0.21900 0.22053 Eigenvalues --- 0.22361 0.22726 0.23323 0.23495 0.23725 Eigenvalues --- 0.23757 0.24364 0.24620 0.24879 0.24963 Eigenvalues --- 0.24995 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26049 0.27213 0.28712 0.29171 0.29909 Eigenvalues --- 0.30610 0.31757 0.33238 0.34278 0.34441 Eigenvalues --- 0.34450 0.34561 0.34583 0.34747 0.35280 Eigenvalues --- 0.35359 0.35363 0.35391 0.35423 0.35439 Eigenvalues --- 0.35634 0.35867 0.35888 0.35921 0.36121 Eigenvalues --- 0.38355 0.39116 0.40994 0.41559 0.42339 Eigenvalues --- 0.42934 0.43020 0.44161 0.45343 0.45780 Eigenvalues --- 0.46555 0.46685 0.46848 0.46916 0.47505 Eigenvalues --- 0.47744 0.47877 0.48113 0.49354 0.51720 Eigenvalues --- 0.52167 0.53524 0.54283 0.55823 0.59271 Eigenvalues --- 0.62248 0.64121 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-8.36911122D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.35772 0.33680 0.30548 Iteration 1 RMS(Cart)= 0.12006880 RMS(Int)= 0.00143283 Iteration 2 RMS(Cart)= 0.00417647 RMS(Int)= 0.00000682 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000674 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 -0.00051 0.00254 -0.00532 -0.00278 3.27861 R2 3.23912 0.00050 0.00203 -0.00288 -0.00085 3.23827 R3 2.56008 0.00058 0.00271 -0.00430 -0.00159 2.55849 R4 2.54630 -0.00085 -0.00522 0.00857 0.00335 2.54965 R5 2.65731 -0.00048 -0.00476 0.00800 0.00324 2.66055 R6 1.85049 -0.00133 -0.00425 0.00706 0.00281 1.85331 R7 2.55195 -0.00187 -0.00116 0.00057 -0.00060 2.55136 R8 2.53881 0.00156 0.00373 -0.00522 -0.00149 2.53731 R9 2.72894 -0.00092 -0.00511 0.00813 0.00302 2.73197 R10 2.49737 -0.00013 -0.00044 0.00065 0.00021 2.49758 R11 2.56732 -0.00017 -0.00056 0.00077 0.00021 2.56754 R12 2.50218 -0.00301 -0.00503 0.00666 0.00164 2.50381 R13 2.46496 -0.00085 -0.00191 0.00308 0.00118 2.46613 R14 2.60166 -0.00063 -0.00099 0.00133 0.00034 2.60200 R15 2.19927 -0.00090 -0.00100 0.00146 0.00046 2.19973 R16 2.04485 -0.00045 -0.00070 0.00067 -0.00003 2.04481 R17 2.04177 0.00009 0.00046 -0.00074 -0.00028 2.04149 R18 2.93949 -0.00045 -0.00079 0.00109 0.00030 2.93979 R19 2.05916 0.00077 0.00150 -0.00180 -0.00030 2.05886 R20 2.06078 -0.00005 0.00104 -0.00191 -0.00087 2.05990 R21 2.95564 -0.00136 -0.00183 0.00297 0.00114 2.95678 R22 2.87376 -0.00042 0.00010 -0.00132 -0.00122 2.87254 R23 2.89672 0.00009 -0.00008 0.00029 0.00021 2.89693 R24 2.84131 -0.00234 -0.00274 0.00328 0.00054 2.84185 R25 2.06495 -0.00026 0.00084 -0.00157 -0.00073 2.06423 R26 2.06461 -0.00017 -0.00041 0.00050 0.00009 2.06471 R27 2.06456 0.00029 0.00065 -0.00075 -0.00010 2.06446 R28 2.06596 -0.00002 -0.00005 0.00004 -0.00001 2.06595 R29 2.59141 0.00064 0.00024 -0.00015 0.00008 2.59150 R30 2.04328 -0.00017 -0.00034 0.00037 0.00003 2.04331 R31 2.77160 0.00020 0.00012 0.00007 0.00019 2.77179 R32 2.69846 0.00074 0.00171 -0.00224 -0.00053 2.69793 R33 2.65349 -0.00082 -0.00174 0.00228 0.00054 2.65402 R34 2.65366 -0.00121 -0.00203 0.00248 0.00045 2.65411 R35 2.61837 0.00044 0.00006 0.00028 0.00034 2.61871 R36 2.05077 0.00014 0.00060 -0.00089 -0.00030 2.05047 R37 2.65340 -0.00109 -0.00155 0.00168 0.00013 2.65353 R38 2.05054 -0.00003 0.00020 -0.00040 -0.00020 2.05033 R39 2.65114 -0.00067 -0.00134 0.00170 0.00036 2.65150 R40 2.61952 0.00053 0.00027 0.00001 0.00028 2.61980 R41 2.05102 -0.00013 0.00002 -0.00021 -0.00019 2.05083 R42 2.04970 -0.00002 0.00013 -0.00028 -0.00015 2.04955 R43 2.63686 -0.00046 -0.00060 0.00051 -0.00010 2.63677 R44 2.63886 0.00067 0.00001 0.00041 0.00042 2.63928 R45 2.62217 -0.00032 0.00038 -0.00098 -0.00060 2.62157 R46 2.04655 0.00004 -0.00004 0.00015 0.00011 2.04667 R47 2.62316 -0.00043 0.00026 -0.00079 -0.00053 2.62263 R48 2.62973 0.00019 0.00006 0.00011 0.00018 2.62990 R49 2.04999 -0.00011 -0.00010 0.00004 -0.00006 2.04993 R50 2.62065 -0.00018 -0.00047 0.00069 0.00022 2.62086 R51 2.04998 0.00005 0.00020 -0.00030 -0.00009 2.04989 A1 1.56590 -0.00116 -0.00190 0.00217 0.00029 1.56619 A2 1.84419 0.00005 0.00681 -0.01115 -0.00434 1.83985 A3 1.91263 0.00125 0.00078 0.00104 0.00182 1.91445 A4 2.11251 -0.00102 -0.00498 0.00676 0.00179 2.11429 A5 2.25313 -0.00022 0.00367 -0.00676 -0.00308 2.25005 A6 1.79285 -0.00279 -0.00353 0.00107 -0.00246 1.79039 A7 1.78862 -0.00170 -0.00152 -0.00105 -0.00257 1.78605 A8 1.96087 -0.00044 0.00042 -0.00066 -0.00023 1.96064 A9 2.00373 0.00290 0.00386 -0.00106 0.00280 2.00653 A10 2.12513 -0.00150 -0.00171 0.00000 -0.00171 2.12342 A11 2.15428 -0.00140 -0.00214 0.00105 -0.00109 2.15319 A12 1.92691 0.00034 0.00037 0.00003 0.00041 1.92731 A13 2.14194 0.00035 0.00052 0.00024 0.00076 2.14270 A14 2.21425 -0.00069 -0.00084 -0.00039 -0.00123 2.21302 A15 1.93946 0.00110 -0.00006 0.00247 0.00240 1.94187 A16 1.90510 -0.00030 0.00362 -0.00704 -0.00343 1.90167 A17 1.86703 -0.00055 -0.00306 0.00328 0.00022 1.86725 A18 1.93718 -0.00057 -0.00337 0.00502 0.00165 1.93884 A19 1.91858 -0.00013 0.00077 -0.00170 -0.00093 1.91765 A20 1.89463 0.00044 0.00222 -0.00226 -0.00004 1.89459 A21 1.91759 -0.00054 0.00147 -0.00453 -0.00306 1.91453 A22 1.93186 -0.00136 -0.00501 0.00845 0.00345 1.93531 A23 1.87358 0.00106 -0.00048 0.00073 0.00024 1.87382 A24 1.90797 0.00176 0.00265 -0.00025 0.00241 1.91037 A25 1.90182 -0.00096 -0.00114 0.00124 0.00011 1.90193 A26 1.93061 -0.00001 0.00247 -0.00576 -0.00329 1.92733 A27 1.93983 0.00086 -0.00191 0.00255 0.00067 1.94050 A28 1.91836 -0.00132 -0.00646 0.01147 0.00502 1.92337 A29 1.88929 0.00014 0.00269 -0.00487 -0.00219 1.88710 A30 1.91785 -0.00062 -0.00119 -0.00143 -0.00258 1.91527 A31 1.90707 -0.00039 0.00314 -0.00610 -0.00297 1.90410 A32 1.89053 0.00137 0.00395 -0.00189 0.00204 1.89257 A33 1.92262 0.00034 -0.00274 0.00532 0.00259 1.92521 A34 1.92670 0.00018 0.00293 -0.00430 -0.00137 1.92533 A35 1.92858 -0.00025 -0.00056 0.00018 -0.00038 1.92820 A36 1.89778 -0.00019 0.00097 -0.00185 -0.00088 1.89691 A37 1.89603 -0.00015 -0.00185 0.00246 0.00062 1.89664 A38 1.89136 0.00007 0.00124 -0.00186 -0.00061 1.89075 A39 1.98049 0.00149 0.00103 -0.00072 0.00030 1.98079 A40 2.15105 0.00212 -0.00097 0.00374 0.00275 2.15379 A41 2.15164 -0.00361 -0.00009 -0.00309 -0.00320 2.14844 A42 1.92538 0.00056 0.00067 -0.00014 0.00054 1.92592 A43 2.10860 -0.00023 0.00153 -0.00305 -0.00152 2.10708 A44 2.24888 -0.00032 -0.00222 0.00322 0.00100 2.24988 A45 1.99202 -0.00044 -0.00022 -0.00074 -0.00096 1.99106 A46 2.08308 0.00033 -0.00033 0.00142 0.00109 2.08417 A47 2.20805 0.00011 0.00053 -0.00067 -0.00014 2.20791 A48 2.11470 0.00022 0.00131 -0.00203 -0.00072 2.11398 A49 2.08892 0.00024 -0.00010 0.00076 0.00066 2.08958 A50 2.07956 -0.00045 -0.00120 0.00126 0.00006 2.07962 A51 2.10599 0.00032 0.00075 -0.00077 -0.00002 2.10597 A52 2.09966 -0.00037 -0.00198 0.00264 0.00066 2.10032 A53 2.07740 0.00005 0.00118 -0.00181 -0.00063 2.07677 A54 2.08720 0.00034 0.00164 -0.00227 -0.00063 2.08657 A55 2.09989 0.00023 0.00215 -0.00303 -0.00088 2.09901 A56 2.09606 -0.00057 -0.00379 0.00531 0.00152 2.09758 A57 2.09124 0.00022 0.00098 -0.00126 -0.00027 2.09097 A58 2.09150 0.00059 0.00254 -0.00351 -0.00098 2.09052 A59 2.10044 -0.00081 -0.00352 0.00477 0.00125 2.10169 A60 2.08579 0.00057 0.00275 -0.00380 -0.00105 2.08474 A61 2.09610 -0.00058 -0.00366 0.00513 0.00146 2.09756 A62 2.10128 0.00002 0.00092 -0.00133 -0.00041 2.10087 A63 2.10736 0.00004 -0.00044 0.00084 0.00040 2.10777 A64 2.08416 -0.00033 -0.00237 0.00347 0.00110 2.08526 A65 2.09161 0.00028 0.00282 -0.00433 -0.00151 2.09010 A66 2.10288 -0.00147 -0.00219 0.00155 -0.00062 2.10226 A67 2.13522 0.00130 0.00101 -0.00027 0.00076 2.13597 A68 2.04468 0.00016 0.00092 -0.00107 -0.00015 2.04453 A69 2.09415 0.00006 0.00045 -0.00091 -0.00046 2.09368 A70 2.08822 -0.00006 -0.00169 0.00281 0.00113 2.08935 A71 2.10081 -0.00000 0.00121 -0.00187 -0.00066 2.10015 A72 2.06984 0.00006 0.00208 -0.00351 -0.00143 2.06841 A73 2.07765 -0.00015 -0.00036 0.00043 0.00006 2.07771 A74 2.13569 0.00009 -0.00171 0.00308 0.00137 2.13706 A75 2.06320 0.00001 0.00133 -0.00233 -0.00099 2.06221 A76 2.10137 -0.00011 -0.00288 0.00478 0.00190 2.10327 A77 2.11861 0.00010 0.00155 -0.00246 -0.00091 2.11770 A78 2.08210 0.00013 -0.00012 0.00041 0.00029 2.08239 A79 2.11852 0.00005 0.00156 -0.00253 -0.00098 2.11754 A80 2.08257 -0.00018 -0.00144 0.00212 0.00068 2.08325 A81 2.08146 0.00106 0.00179 -0.00180 -0.00001 2.08146 A82 2.05517 -0.00062 -0.00097 0.00100 0.00003 2.05520 A83 2.14653 -0.00045 -0.00085 0.00080 -0.00005 2.14647 A84 3.13606 0.00052 0.00465 -0.00093 0.00372 3.13978 A85 3.14382 -0.00013 -0.00228 0.00417 0.00189 3.14571 D1 0.00616 -0.00019 -0.00551 0.00894 0.00343 0.00959 D2 -3.13923 -0.00036 0.00239 -0.01395 -0.01159 3.13236 D3 0.00296 0.00017 0.00411 -0.00569 -0.00159 0.00138 D4 -3.11346 0.00009 0.00468 -0.00717 -0.00249 -3.11596 D5 1.28900 -0.00027 -0.04565 0.06124 0.01558 1.30458 D6 -0.81986 -0.00124 -0.04671 0.05906 0.01235 -0.80750 D7 -2.92848 -0.00110 -0.04648 0.06066 0.01418 -2.91430 D8 0.00792 0.00009 0.00205 -0.00241 -0.00035 0.00757 D9 3.05226 0.00013 -0.00258 0.00743 0.00484 3.05710 D10 -0.00930 -0.00014 -0.00232 0.00203 -0.00027 -0.00957 D11 -3.13758 -0.00015 -0.00747 0.01124 0.00378 -3.13380 D12 -3.04348 -0.00014 0.00350 -0.00987 -0.00638 -3.04986 D13 0.11142 -0.00015 -0.00165 -0.00066 -0.00232 0.10910 D14 -1.56688 -0.00010 -0.01016 0.01870 0.00854 -1.55834 D15 2.57418 0.00009 -0.00834 0.01555 0.00722 2.58140 D16 0.52741 0.00003 -0.01117 0.02010 0.00893 0.53635 D17 1.45656 0.00003 -0.01615 0.03137 0.01521 1.47177 D18 -0.68556 0.00022 -0.01433 0.02821 0.01389 -0.67167 D19 -2.73233 0.00016 -0.01715 0.03276 0.01560 -2.71673 D20 -0.00424 -0.00004 -0.00124 0.00211 0.00087 -0.00338 D21 3.12817 0.00001 -0.00023 0.00069 0.00045 3.12862 D22 -0.00108 -0.00004 -0.00008 -0.00094 -0.00101 -0.00209 D23 -3.13332 -0.00009 -0.00111 0.00052 -0.00059 -3.13391 D24 0.00617 0.00009 0.00141 -0.00068 0.00073 0.00689 D25 3.13376 0.00012 0.00683 -0.01036 -0.00351 3.13025 D26 -0.01356 0.00015 0.00530 -0.00958 -0.00428 -0.01784 D27 3.13183 0.00030 -0.00260 0.01330 0.01067 -3.14068 D28 0.01613 -0.00002 -0.00206 0.00511 0.00304 0.01917 D29 -3.13442 -0.00006 -0.00363 0.00632 0.00269 -3.13173 D30 0.95487 0.00038 -0.02407 0.02413 0.00006 0.95493 D31 3.07807 -0.00051 -0.02762 0.03156 0.00393 3.08200 D32 -1.09331 -0.00003 -0.02367 0.02512 0.00145 -1.09185 D33 3.07837 0.00037 -0.02183 0.02032 -0.00150 3.07687 D34 -1.08161 -0.00052 -0.02538 0.02775 0.00237 -1.07925 D35 1.03020 -0.00005 -0.02143 0.02132 -0.00011 1.03008 D36 -1.10854 0.00047 -0.02072 0.01962 -0.00110 -1.10964 D37 1.01466 -0.00043 -0.02427 0.02704 0.00277 1.01743 D38 3.12647 0.00005 -0.02032 0.02061 0.00029 3.12676 D39 -0.99917 -0.00091 -0.02188 -0.06948 -0.09136 -1.09052 D40 1.12785 -0.00202 -0.02896 -0.06178 -0.09074 1.03711 D41 -3.09361 -0.00103 -0.02631 -0.06041 -0.08672 3.10286 D42 -3.11372 -0.00052 -0.02227 -0.06907 -0.09134 3.07812 D43 -0.98671 -0.00163 -0.02934 -0.06137 -0.09072 -1.07743 D44 1.07502 -0.00065 -0.02669 -0.06000 -0.08670 0.98832 D45 1.07524 -0.00045 -0.02410 -0.06687 -0.09096 0.98429 D46 -3.08093 -0.00156 -0.03118 -0.05916 -0.09034 3.11191 D47 -1.01920 -0.00058 -0.02853 -0.05780 -0.08632 -1.10552 D48 -0.04889 0.00019 0.00764 0.00644 0.01408 -0.03481 D49 3.12454 0.00053 0.01584 -0.00142 0.01443 3.13897 D50 2.02699 -0.00037 0.00851 0.00214 0.01064 2.03763 D51 -1.08277 -0.00003 0.01670 -0.00571 0.01099 -1.07178 D52 -2.15830 0.00119 0.01259 -0.00093 0.01165 -2.14665 D53 1.01513 0.00153 0.02078 -0.00879 0.01200 1.02713 D54 1.01392 -0.00069 -0.01002 0.01876 0.00874 1.02266 D55 3.11003 -0.00060 -0.00870 0.01712 0.00843 3.11846 D56 -1.08120 -0.00056 -0.00562 0.01215 0.00654 -1.07466 D57 -1.11339 0.00082 0.00016 0.00355 0.00371 -1.10967 D58 0.98272 0.00092 0.00148 0.00192 0.00340 0.98613 D59 3.07467 0.00096 0.00457 -0.00305 0.00152 3.07619 D60 3.09778 -0.00024 -0.00585 0.01040 0.00454 3.10232 D61 -1.08929 -0.00014 -0.00454 0.00877 0.00423 -1.08506 D62 1.00265 -0.00010 -0.00145 0.00380 0.00235 1.00500 D63 2.36774 -0.00010 -0.00922 0.00307 -0.00614 2.36159 D64 -0.77802 -0.00027 -0.00057 -0.02203 -0.02258 -0.80060 D65 -1.77540 -0.00031 -0.01658 0.01290 -0.00369 -1.77909 D66 1.36203 -0.00048 -0.00793 -0.01220 -0.02013 1.34190 D67 0.30677 -0.00033 -0.01108 0.00353 -0.00757 0.29921 D68 -2.83898 -0.00050 -0.00243 -0.02157 -0.02400 -2.86299 D69 -0.01117 -0.00013 -0.00211 0.00169 -0.00042 -0.01159 D70 3.14013 -0.00009 -0.00040 0.00036 -0.00004 3.14009 D71 3.10267 -0.00003 -0.00266 0.00319 0.00054 3.10320 D72 -0.02921 0.00001 -0.00095 0.00187 0.00092 -0.02830 D73 2.84852 0.00005 0.00058 -0.00014 0.00044 2.84896 D74 -0.28981 0.00004 -0.00047 0.00121 0.00074 -0.28907 D75 -0.30324 0.00000 -0.00121 0.00124 0.00003 -0.30321 D76 2.84161 -0.00001 -0.00226 0.00259 0.00033 2.84195 D77 3.13451 -0.00002 -0.00272 0.00438 0.00167 3.13618 D78 -0.02504 -0.00005 -0.00524 0.00790 0.00266 -0.02238 D79 -0.01033 -0.00000 -0.00167 0.00303 0.00137 -0.00896 D80 3.11331 -0.00004 -0.00419 0.00655 0.00236 3.11567 D81 -3.13809 0.00002 0.00277 -0.00434 -0.00157 -3.13966 D82 -0.00679 0.00006 0.00470 -0.00724 -0.00253 -0.00933 D83 0.00669 0.00001 0.00174 -0.00301 -0.00127 0.00542 D84 3.13799 0.00005 0.00367 -0.00590 -0.00224 3.13576 D85 0.00725 -0.00001 -0.00004 -0.00021 -0.00025 0.00700 D86 3.13923 -0.00003 -0.00069 0.00063 -0.00006 3.13917 D87 -3.11661 0.00003 0.00250 -0.00373 -0.00124 -3.11785 D88 0.01537 0.00002 0.00184 -0.00289 -0.00104 0.01432 D89 3.13769 0.00001 0.00173 -0.00302 -0.00129 3.13640 D90 -0.00048 0.00002 0.00171 -0.00270 -0.00099 -0.00148 D91 0.00569 0.00002 0.00235 -0.00381 -0.00147 0.00422 D92 -3.13248 0.00003 0.00232 -0.00350 -0.00117 -3.13366 D93 -3.14126 0.00000 -0.00166 0.00304 0.00138 -3.13988 D94 0.00536 -0.00003 -0.00293 0.00464 0.00171 0.00707 D95 -0.00309 -0.00001 -0.00164 0.00273 0.00109 -0.00200 D96 -3.13966 -0.00005 -0.00291 0.00433 0.00142 -3.13824 D97 -0.00007 -0.00000 -0.00010 0.00015 0.00006 -0.00002 D98 -3.13133 -0.00004 -0.00201 0.00301 0.00100 -3.13032 D99 3.13648 0.00003 0.00117 -0.00144 -0.00027 3.13621 D100 0.00522 -0.00001 -0.00074 0.00142 0.00068 0.00590 D101 -3.10518 0.00007 0.00337 -0.00333 0.00005 -3.10513 D102 0.03206 0.00011 -0.00063 0.00351 0.00288 0.03494 D103 0.00619 -0.00023 -0.00440 0.00414 -0.00027 0.00592 D104 -3.13976 -0.00019 -0.00841 0.01097 0.00256 -3.13720 D105 -0.02983 0.00036 -0.00142 0.00565 0.00424 -0.02559 D106 3.10369 -0.00013 -0.00426 0.00465 0.00041 3.10410 D107 -3.14059 0.00071 0.00660 -0.00200 0.00459 -3.13601 D108 -0.00707 0.00022 0.00376 -0.00300 0.00076 -0.00632 D109 3.13683 0.00011 0.00254 -0.00284 -0.00030 3.13653 D110 -0.00128 0.00008 0.00224 -0.00281 -0.00057 -0.00185 D111 -0.00037 0.00007 0.00659 -0.00974 -0.00315 -0.00352 D112 -3.13849 0.00003 0.00629 -0.00971 -0.00342 3.14128 D113 -3.14123 0.00007 0.00056 0.00009 0.00065 -3.14059 D114 0.00234 -0.00008 -0.00176 0.00202 0.00025 0.00259 D115 -0.00314 0.00010 0.00086 0.00006 0.00092 -0.00222 D116 3.14044 -0.00004 -0.00146 0.00198 0.00052 3.14095 D117 0.00238 -0.00012 -0.00159 0.00117 -0.00043 0.00196 D118 -3.13906 -0.00023 -0.00196 0.00025 -0.00171 -3.14077 D119 -3.14121 0.00003 0.00076 -0.00077 -0.00002 -3.14123 D120 0.00053 -0.00008 0.00039 -0.00169 -0.00130 -0.00078 D121 3.13644 -0.00052 -0.00354 -0.00065 -0.00419 3.13225 D122 0.00280 -0.00005 -0.00076 0.00034 -0.00041 0.00239 D123 -0.00530 -0.00042 -0.00318 0.00025 -0.00293 -0.00823 D124 -3.13894 0.00006 -0.00040 0.00125 0.00085 -3.13809 Item Value Threshold Converged? Maximum Force 0.003614 0.000002 NO RMS Force 0.000723 0.000001 NO Maximum Displacement 0.469976 0.000006 NO RMS Displacement 0.120660 0.000004 NO Predicted change in Energy=-4.390743D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994933 7.967812 6.730336 2 9 0 -2.009865 10.773595 2.793622 3 9 0 2.498949 9.422201 0.089488 4 8 0 1.056804 8.438465 4.561138 5 7 0 1.075976 11.227146 5.067763 6 7 0 2.106425 10.976342 5.903284 7 7 0 2.686456 12.545584 4.383510 8 7 0 -0.525441 7.363369 6.496917 9 7 0 3.814225 4.205882 11.898785 10 6 0 3.045511 11.791117 5.454900 11 6 0 1.438800 12.155235 4.167862 12 6 0 -0.148139 10.461363 5.139524 13 6 0 -0.079328 9.201174 4.229968 14 6 0 -1.386676 8.359655 4.405599 15 6 0 -1.400502 7.153696 3.459275 16 6 0 -1.514805 7.890124 5.828507 17 6 0 -2.202930 7.261550 8.075852 18 6 0 -0.887905 7.011508 7.777824 19 6 0 3.015994 4.684935 11.199968 20 6 0 0.111153 6.415486 8.671162 21 6 0 -0.095830 6.362659 10.059269 22 6 0 0.851631 5.791590 10.893858 23 6 0 2.033390 5.268764 10.344452 24 6 0 2.256818 5.320441 8.960207 25 6 0 1.298966 5.890733 8.136061 26 6 0 0.076827 9.643262 2.783999 27 6 0 1.224069 9.310639 2.062815 28 6 0 1.375408 9.756085 0.757744 29 6 0 0.417807 10.532389 0.120216 30 6 0 -0.733354 10.866924 0.827112 31 6 0 -0.882883 10.420439 2.131638 32 1 0 4.019325 11.847833 5.923242 33 1 0 0.770325 12.519027 3.401134 34 1 0 0.835879 7.995832 5.407952 35 1 0 -2.238666 9.003659 4.176288 36 1 0 -2.744247 7.052008 8.988114 37 1 0 -0.995548 6.783860 10.495684 38 1 0 0.686083 5.756244 11.965561 39 1 0 3.170141 4.912400 8.539353 40 1 0 1.461814 5.923859 7.064294 41 1 0 1.993427 8.705988 2.527014 42 1 0 0.568851 10.864190 -0.901464 43 1 0 -1.515154 11.470532 0.378632 44 1 0 -0.983451 11.102125 4.858997 45 1 0 -0.275413 10.161121 6.179656 46 1 0 -0.533081 6.515895 3.645158 47 1 0 -2.307484 6.563673 3.610067 48 1 0 -1.374778 7.484605 2.417623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.933609 0.000000 3 F 8.740643 5.428444 0.000000 4 O 4.619904 4.240449 4.800331 0.000000 5 N 5.473547 3.860032 5.483239 2.834393 0.000000 6 N 5.979893 5.162843 6.030726 3.056776 1.350119 7 N 7.664318 5.265275 5.313126 4.422188 2.190919 8 N 2.553081 5.248576 7.378405 2.721501 4.419931 9 N 9.339679 12.647485 12.976880 8.908377 10.171480 10 C 7.261637 5.802981 5.890512 3.999255 2.084948 11 C 6.615042 3.961156 5.022601 3.756989 1.342689 12 C 4.105206 3.011108 5.795670 2.424569 1.445694 13 C 4.034077 2.874469 4.882616 1.407904 2.478143 14 C 2.853846 2.968828 5.903888 2.449694 3.837398 15 C 3.728918 3.730695 5.630923 2.983804 5.031220 16 C 1.734967 4.215450 7.168948 2.918917 4.292621 17 C 1.713619 6.346156 9.516202 4.936012 5.960351 18 C 2.539944 6.344633 8.740294 4.020593 5.382645 19 C 8.178394 11.532463 12.089326 7.874102 9.174320 20 C 3.977975 7.618222 9.401437 4.677498 6.088303 21 C 4.697138 8.712607 10.746637 5.988905 7.067638 22 C 6.071812 9.930879 11.516484 6.866686 7.971134 23 C 6.755051 10.181655 11.073936 6.666891 8.016383 24 C 6.289815 9.271906 9.776130 5.523939 7.171797 25 C 4.972714 7.958163 8.868966 4.396550 6.159665 26 C 5.274127 2.373189 3.629867 2.360110 2.953400 27 C 6.433422 3.623899 2.351975 2.651468 3.567162 28 C 7.613781 4.079240 1.349217 4.037752 4.563984 29 C 7.868770 3.619236 2.358943 4.951225 5.039256 30 C 6.954685 2.346348 3.616503 4.800524 4.624560 31 C 5.623537 1.353895 4.074756 3.686879 3.620599 32 H 8.056412 6.877474 6.498301 4.717589 3.127363 33 H 6.780436 3.338423 4.852368 4.251902 2.130735 34 H 4.052728 4.759091 5.752077 0.980727 3.258031 35 H 2.857985 2.257607 6.270734 3.365662 4.089679 36 H 2.449306 7.263694 10.596908 5.997363 6.884405 37 H 4.424605 8.733189 11.289875 6.493743 7.314119 38 H 6.771152 10.796593 12.560527 7.883985 8.812627 39 H 7.114508 9.705643 9.601512 5.720622 7.504231 40 H 4.914454 7.335607 7.871592 3.571143 5.679777 41 H 6.564797 4.513582 2.590375 2.255326 3.695046 42 H 8.906960 4.506844 2.605110 5.996855 6.001716 43 H 7.402902 2.561765 4.515781 5.770768 5.362942 44 H 4.167960 2.329642 6.139827 3.368449 2.073754 45 H 3.536897 3.853398 6.732996 2.713291 2.049138 46 H 4.205603 4.586286 5.502964 2.657636 5.177718 47 H 3.490024 4.298674 6.608135 3.967092 5.943119 48 H 4.632266 3.370781 4.917341 3.378920 5.199621 6 7 8 9 10 6 N 0.000000 7 N 2.260237 0.000000 8 N 4.509178 6.452761 0.000000 9 N 9.203355 11.282812 7.614631 0.000000 10 C 1.321662 1.358682 5.782944 9.982503 0.000000 11 C 2.201636 1.324961 5.678443 11.340283 2.090591 12 C 2.435486 3.598675 3.403298 10.025915 3.473775 13 C 3.275473 4.342605 2.952219 9.946026 4.239443 14 C 4.614311 5.840625 2.471421 10.022526 5.702653 15 C 5.734486 6.828608 3.168116 10.349314 6.727200 16 C 4.758533 6.435209 1.305022 8.878089 6.012804 17 C 6.090178 8.090767 2.305943 7.756163 7.411647 18 C 5.310350 7.411034 1.376921 6.853020 6.611535 19 C 8.274297 10.409731 6.467957 1.164048 9.138080 20 C 5.695934 7.911652 2.455825 5.386339 6.917529 21 C 6.588491 8.842167 3.725096 4.829496 7.780514 22 C 7.304929 9.558642 4.868255 3.507323 8.389857 23 C 7.232271 9.429286 5.073314 2.591726 8.214207 24 C 6.430911 8.563494 4.240556 3.507563 7.401274 25 C 5.612548 7.764909 2.860754 4.829425 6.712196 26 C 3.953013 4.218065 4.398454 11.252225 4.534323 27 C 4.278121 4.241353 5.149165 11.380411 4.580029 28 C 5.338539 4.758816 6.502032 12.683666 5.384596 29 C 6.040894 5.232150 7.182946 13.794746 6.078492 30 C 5.817545 5.211618 6.668194 13.697879 6.045690 31 C 4.844616 4.725183 5.341264 12.493226 5.324951 32 H 2.102161 2.152712 6.410492 9.703019 1.082069 33 H 3.228899 2.153445 6.151722 12.271258 3.150282 34 H 3.277664 5.017406 1.854466 8.084873 4.391909 35 H 5.074821 6.070008 3.318283 10.922138 6.109607 36 H 6.960286 8.993013 3.350538 7.719196 8.274301 37 H 6.949049 9.171330 4.067797 5.634587 8.173879 38 H 8.125146 10.372277 5.827239 3.491898 9.185603 39 H 6.697144 8.704624 4.882226 3.492820 7.539637 40 H 5.224084 7.248006 2.518589 5.644253 6.286729 41 H 4.070194 4.320806 4.889525 10.554447 4.381486 42 H 6.977199 5.936522 8.257679 14.788911 6.884505 43 H 6.624337 5.903246 7.435169 14.625025 6.831613 44 H 3.263999 3.972138 4.107414 10.960587 4.130660 45 H 2.532611 4.205291 2.826762 9.214035 3.769708 46 H 5.653469 6.875153 2.975029 9.610285 6.626421 47 H 6.649291 7.830767 3.485554 10.570588 7.706110 48 H 6.038280 6.780254 4.168538 11.294610 6.878230 11 12 13 14 15 11 C 0.000000 12 C 2.516288 0.000000 13 C 3.321904 1.555668 0.000000 14 C 4.737748 2.547508 1.564660 0.000000 15 C 5.794749 3.915649 2.555706 1.532989 0.000000 16 C 5.447265 2.992281 2.516897 1.503843 2.483677 17 C 7.244497 4.804477 4.802359 3.916997 4.687036 18 C 6.700993 4.405608 4.246848 3.665812 4.351188 19 C 10.379954 8.950299 8.863314 8.891037 9.247624 20 C 7.415327 5.376692 5.246002 4.921210 5.476661 21 C 8.403435 6.403593 6.483686 6.133373 6.774056 22 C 9.277918 7.477879 7.543167 7.328198 7.886726 23 C 9.269697 7.668991 7.570623 7.518007 7.921505 24 C 8.387499 6.841821 6.549261 6.576954 6.855440 25 C 7.416882 5.653672 5.302478 5.217719 5.545677 26 C 3.174910 2.503677 1.520083 2.533589 2.972614 27 C 3.545287 3.559952 2.531280 3.634418 3.672993 28 C 4.169993 4.692399 3.805329 4.783928 4.666517 29 C 4.478782 5.051612 4.348487 5.132391 5.086367 30 C 4.187912 4.370795 3.844724 4.418008 4.600155 31 C 3.542024 3.096595 2.556423 3.109909 3.564009 32 H 3.136075 4.461420 5.164391 6.610255 7.581594 33 H 1.080312 2.845972 3.523780 4.791866 5.788147 34 H 4.382005 2.668180 1.917837 2.465122 3.083494 35 H 4.843166 2.724523 2.169017 1.092342 2.153831 36 H 8.171636 5.759785 5.861796 4.955036 5.690698 37 H 8.649801 6.552144 6.778058 6.302798 7.057749 38 H 10.115225 8.332398 8.502517 8.259971 8.869251 39 H 8.635168 7.304848 6.893724 7.052381 7.191758 40 H 6.871673 5.185135 4.598838 4.595177 4.764610 41 H 3.859702 3.806948 2.727925 3.882541 3.846749 42 H 5.302987 6.096711 5.432988 6.185604 6.054929 43 H 4.853135 5.055022 4.695144 5.090239 5.304581 44 H 2.730203 1.089504 2.196983 2.808790 4.209898 45 H 3.310942 1.090054 2.182024 2.761786 4.208432 46 H 5.996973 4.236511 2.785430 2.169411 1.092595 47 H 6.753617 4.711050 3.507900 2.169402 1.092466 48 H 5.726634 4.215979 2.812365 2.172073 1.093253 16 17 18 19 20 16 C 0.000000 17 C 2.432937 0.000000 18 C 2.228185 1.371361 0.000000 19 C 7.723598 6.605771 5.688975 0.000000 20 C 3.591515 2.534797 1.466769 4.222295 0.000000 21 C 4.716565 3.030151 2.500675 3.714755 1.404449 22 C 5.971737 4.408205 3.771452 2.450073 2.424445 23 C 6.313079 5.202320 4.261302 1.427682 2.794614 24 C 5.534975 4.943615 3.761252 2.448826 2.426221 25 C 4.152069 3.761122 2.483319 3.713444 1.404492 26 C 3.856917 6.234866 5.726703 10.200601 6.714045 27 C 4.868237 7.218012 6.512125 10.396908 7.300050 28 C 6.127625 8.519503 7.869995 11.723828 8.682173 29 C 6.580360 8.992152 8.528801 12.794694 9.495346 30 C 5.872474 8.228160 7.949875 12.644000 9.058565 31 C 4.524231 6.859650 6.595473 11.416298 7.732601 32 H 6.804339 8.023975 7.135154 8.953079 7.234312 33 H 5.704446 7.637690 7.227580 11.279975 8.090792 34 H 2.390346 4.109893 3.091378 7.018717 3.697466 35 H 2.119849 4.271162 4.331776 9.777265 5.694223 36 H 3.492432 1.081273 2.216404 6.608760 2.942605 37 H 4.824520 2.746187 2.729501 4.581918 2.165495 38 H 6.860086 5.073675 4.646533 2.676251 3.408550 39 H 6.177722 5.882451 4.631838 2.674766 3.410872 40 H 3.775397 4.030262 2.685756 4.588487 2.155924 41 H 4.886019 7.105310 6.224496 9.614294 6.822016 42 H 7.647170 10.062505 9.607047 13.806389 10.565776 43 H 6.520772 8.799760 8.661662 13.552747 9.847051 44 H 3.396945 5.156094 5.026115 9.868324 6.139653 45 H 2.610905 3.964643 3.584599 8.125608 4.515176 46 H 2.760308 4.793271 4.177375 8.545379 5.068119 47 H 2.703569 4.521194 4.425603 9.459158 5.611278 48 H 3.437759 5.722862 5.403020 10.210124 6.515961 21 22 23 24 25 21 C 0.000000 22 C 1.385763 0.000000 23 C 2.410708 1.404189 0.000000 24 C 2.798055 2.436296 1.403113 0.000000 25 C 2.422168 2.795600 2.408986 1.386337 0.000000 26 C 7.982589 9.011410 8.951247 7.847591 6.649787 27 C 8.624152 9.513660 9.250798 8.035064 6.970343 28 C 10.009908 10.896438 10.605374 9.366548 8.329847 29 C 10.790517 11.778571 11.612530 10.425536 9.304578 30 C 10.292112 11.384663 11.383058 10.288432 9.072680 31 C 8.940491 10.060381 10.123967 9.082789 7.831462 32 H 8.008019 8.450999 8.171608 7.411912 6.912594 33 H 9.109438 10.070051 10.117870 9.215888 8.162920 34 H 5.016980 5.912198 5.765411 4.668543 3.476847 35 H 6.795299 8.061827 8.381297 7.527373 6.155074 36 H 2.938824 4.260381 5.276876 5.292424 4.292100 37 H 1.085062 2.134294 3.390110 3.882933 3.410321 38 H 2.147808 1.084990 2.163531 3.418960 3.880565 39 H 3.883293 3.419380 2.162772 1.085254 2.149669 40 H 3.404215 3.880126 3.393418 2.142576 1.084575 41 H 8.160335 8.933168 8.539815 7.274426 6.314218 42 H 11.867740 12.842930 12.646118 11.438310 10.341431 43 H 11.037192 12.182858 12.262612 11.211370 9.961483 44 H 7.091773 8.245535 8.556848 7.794045 6.565606 45 H 5.432491 6.525850 6.827243 6.129913 4.954029 46 H 6.430823 7.415233 7.281664 6.120652 4.890340 47 H 6.820852 7.976824 8.116151 7.141601 5.826143 48 H 7.828744 8.925791 8.908433 7.789576 6.510750 26 27 28 29 30 26 C 0.000000 27 C 1.395317 0.000000 28 C 2.409306 1.387277 0.000000 29 C 2.828879 2.432370 1.387836 0.000000 30 C 2.446047 2.789353 2.384460 1.391685 0.000000 31 C 1.396646 2.382360 2.725587 2.397945 1.386901 32 H 5.500752 5.399417 6.168312 6.955316 7.037093 33 H 3.021891 3.505815 3.871368 3.851678 3.408238 34 H 3.189877 3.615156 5.001402 5.879546 5.629365 35 H 2.776521 4.068358 5.031314 5.083856 4.117609 36 H 7.291371 8.295101 9.592840 10.037492 9.230342 37 H 8.294351 9.078799 10.453853 11.122022 10.498640 38 H 9.989053 10.535062 11.920112 12.774808 12.336892 39 H 8.066830 8.067047 9.340010 10.490066 10.496299 40 H 5.837214 6.044964 7.380108 8.399328 8.255609 41 H 2.148926 1.083049 2.148248 3.407491 3.872292 42 H 3.913489 3.410247 2.152070 1.084775 2.164190 43 H 3.414544 3.873623 3.382071 2.164077 1.084753 44 H 2.749198 3.987631 4.918976 4.974351 4.046476 45 H 3.452931 4.463199 5.682112 6.110254 5.418265 46 H 3.300607 3.660871 4.741131 5.427857 5.187769 47 H 3.981355 4.734097 5.647206 5.946173 5.361034 48 H 2.627011 3.195980 3.934252 4.216684 3.792259 31 32 33 34 35 31 C 0.000000 32 H 6.359666 0.000000 33 H 2.957836 4.167437 0.000000 34 H 4.423471 5.023720 4.948829 0.000000 35 H 2.833021 7.092505 4.691770 3.462013 0.000000 36 H 7.862714 8.839642 8.570581 5.150306 5.217108 37 H 9.121112 8.467585 9.292098 5.541482 6.812313 38 H 10.996473 9.204758 10.912916 6.931120 8.931552 39 H 9.371463 7.460923 9.487949 4.976144 8.064113 40 H 7.074456 6.552582 7.575826 2.725497 5.614204 41 H 3.371768 5.050724 4.098699 3.184972 4.551848 42 H 3.391777 7.710378 4.614264 6.935958 6.093217 43 H 2.139040 7.843182 3.931702 6.549425 4.585971 44 H 2.813059 5.168798 2.684904 3.641479 2.538743 45 H 4.101550 4.621204 3.791236 2.553227 3.034396 46 H 4.202210 7.371813 6.147846 2.678004 3.062693 47 H 4.369197 8.561637 6.706922 3.894123 2.505767 48 H 2.990463 7.773253 5.560051 3.753721 2.479260 36 37 38 39 40 36 H 0.000000 37 H 2.324354 0.000000 38 H 4.723490 2.458539 0.000000 39 H 6.305497 4.968155 4.315266 0.000000 40 H 4.760751 4.307281 4.965106 2.473304 0.000000 41 H 8.180893 8.725151 9.974784 7.205844 5.348810 42 H 11.104643 12.206205 13.844320 11.459474 9.415814 43 H 9.754856 11.161973 13.105551 11.469894 9.182919 44 H 6.045945 7.100690 9.048151 8.313245 6.136538 45 H 4.863040 5.527440 7.335129 6.707390 4.664218 46 H 5.807224 6.871345 8.443491 6.343358 4.002574 47 H 5.417805 7.012944 8.912220 7.551751 5.152538 48 H 6.725618 8.117262 9.919552 8.046621 5.663367 41 42 43 44 45 41 H 0.000000 42 H 4.294382 0.000000 43 H 4.956651 2.519796 0.000000 44 H 4.476765 5.970693 4.526821 0.000000 45 H 4.539476 7.165846 6.074817 1.769448 0.000000 46 H 3.525620 6.386995 6.015239 4.765475 4.447217 47 H 4.925480 6.864522 5.928510 4.889829 4.865565 48 H 3.584487 5.120120 4.479376 4.381769 4.746075 46 47 48 46 H 0.000000 47 H 1.775393 0.000000 48 H 1.775865 1.771999 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307836 0.0733011 0.0658996 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3130.2434501212 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3130.1891509801 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-109300.chk" B after Tr= -0.038659 0.000203 -0.004699 Rot= 0.999999 -0.000349 -0.000583 0.001068 Ang= -0.15 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 4.00D-15 for 2790. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2213 1095. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 970. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2407 2229. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26378760 A.U. after 11 cycles NFock= 11 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 -0.000548371 0.001069068 -0.000340824 2 9 -0.001028135 0.000621527 0.000472698 3 9 -0.001808896 0.000527224 0.000807235 4 8 -0.003242622 0.000456725 0.000763998 5 7 -0.000017229 -0.001621251 0.001697781 6 7 -0.000442273 -0.001472162 0.000919115 7 7 -0.001750126 -0.000170969 -0.000710826 8 7 -0.000358222 0.001298434 0.000392067 9 7 -0.000890001 0.000724248 -0.000936529 10 6 -0.002480537 0.000256753 -0.001394994 11 6 0.002998268 0.001923026 0.000233156 12 6 0.001916950 -0.000261378 -0.000438460 13 6 0.000825049 0.000018148 0.000524452 14 6 0.000939535 -0.000089598 0.000379377 15 6 -0.000073104 -0.000352934 0.000330566 16 6 0.000679544 -0.000544846 -0.000854493 17 6 -0.000020185 -0.000341519 -0.000056799 18 6 0.000580470 -0.000032376 -0.000203424 19 6 0.001392521 -0.001268825 0.001696074 20 6 0.000540756 -0.000117089 0.000208818 21 6 0.000646086 -0.000428116 -0.001102109 22 6 0.000469720 -0.000085862 -0.001301694 23 6 0.000064297 0.000153400 -0.000024317 24 6 -0.001305092 0.000461786 0.000946130 25 6 -0.000903445 0.000254737 0.000280900 26 6 0.000288267 -0.000092501 -0.000770241 27 6 -0.000312403 -0.000024489 0.000371579 28 6 0.001732595 -0.000349732 -0.000963818 29 6 0.000128142 -0.000168427 -0.000041376 30 6 0.000060503 -0.000142615 0.000283059 31 6 0.000995815 0.000168510 -0.000400798 32 1 -0.000323745 -0.000047488 -0.000178332 33 1 0.000203355 0.000021748 -0.000509285 34 1 0.001468608 -0.000677892 -0.001011602 35 1 -0.000275052 0.000380650 -0.000085722 36 1 0.000163721 -0.000131038 -0.000127833 37 1 -0.000206104 0.000295321 -0.000179378 38 1 0.000486555 -0.000201907 0.000082600 39 1 0.000075328 -0.000004421 0.000436415 40 1 -0.000350525 0.000391076 -0.000176591 41 1 -0.000011571 0.000224011 0.000220671 42 1 0.000226953 -0.000107697 0.000120289 43 1 -0.000191114 0.000012898 0.000130846 44 1 -0.000450427 0.000359716 -0.000698571 45 1 0.000034114 -0.000499729 0.000887050 46 1 0.000190765 0.000278132 0.000046494 47 1 -0.000188429 -0.000451729 0.000033987 48 1 0.000069690 -0.000210551 0.000242658 ------------------------------------------------------------------- Cartesian Forces: Max 0.003242622 RMS 0.000802613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003320667 RMS 0.000629647 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= -1.56D-04 DEPred=-4.39D-04 R= 3.56D-01 Trust test= 3.56D-01 RLast= 2.78D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 Eigenvalues --- 0.00245 0.00331 0.00508 0.00635 0.00821 Eigenvalues --- 0.01138 0.01204 0.01298 0.01494 0.01658 Eigenvalues --- 0.01702 0.01723 0.01759 0.01802 0.01899 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 0.02389 Eigenvalues --- 0.02472 0.02526 0.02558 0.04350 0.04549 Eigenvalues --- 0.04966 0.05389 0.05563 0.05595 0.05634 Eigenvalues --- 0.05905 0.06712 0.07485 0.09426 0.12425 Eigenvalues --- 0.15417 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16053 0.16349 0.16414 Eigenvalues --- 0.17518 0.18999 0.20848 0.21841 0.22043 Eigenvalues --- 0.22342 0.22633 0.23233 0.23497 0.23722 Eigenvalues --- 0.23726 0.24313 0.24617 0.24927 0.24984 Eigenvalues --- 0.24994 0.24999 0.25000 0.25000 0.25111 Eigenvalues --- 0.26326 0.27352 0.28634 0.29177 0.29834 Eigenvalues --- 0.30556 0.31505 0.33308 0.34360 0.34442 Eigenvalues --- 0.34461 0.34581 0.34692 0.34800 0.35283 Eigenvalues --- 0.35357 0.35362 0.35392 0.35423 0.35440 Eigenvalues --- 0.35634 0.35866 0.35889 0.35949 0.36117 Eigenvalues --- 0.38220 0.40868 0.41372 0.41766 0.42343 Eigenvalues --- 0.42815 0.43044 0.44681 0.45354 0.46280 Eigenvalues --- 0.46564 0.46742 0.46848 0.46890 0.47542 Eigenvalues --- 0.47748 0.47887 0.48210 0.49581 0.52136 Eigenvalues --- 0.52636 0.53547 0.54323 0.55951 0.59590 Eigenvalues --- 0.63331 0.64093 1.26156 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-5.03689664D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.39598 0.28499 0.24393 0.07510 Iteration 1 RMS(Cart)= 0.05947431 RMS(Int)= 0.00031665 Iteration 2 RMS(Cart)= 0.00098310 RMS(Int)= 0.00000582 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27861 0.00007 0.00279 -0.00108 0.00171 3.28032 R2 3.23827 0.00061 0.00130 0.00052 0.00182 3.24009 R3 2.55849 0.00125 0.00204 0.00033 0.00237 2.56086 R4 2.54965 -0.00204 -0.00412 -0.00020 -0.00432 2.54533 R5 2.66055 -0.00137 -0.00390 0.00002 -0.00387 2.65668 R6 1.85331 -0.00090 -0.00357 0.00047 -0.00310 1.85021 R7 2.55136 -0.00149 -0.00000 -0.00139 -0.00139 2.54997 R8 2.53731 0.00175 0.00232 0.00096 0.00328 2.54059 R9 2.73197 -0.00212 -0.00389 -0.00076 -0.00465 2.72732 R10 2.49758 -0.00013 -0.00030 -0.00005 -0.00035 2.49723 R11 2.56754 -0.00032 -0.00034 -0.00022 -0.00056 2.56698 R12 2.50381 -0.00332 -0.00288 -0.00177 -0.00466 2.49916 R13 2.46613 -0.00081 -0.00155 0.00003 -0.00152 2.46461 R14 2.60200 -0.00078 -0.00062 -0.00041 -0.00102 2.60098 R15 2.19973 -0.00147 -0.00067 -0.00028 -0.00095 2.19879 R16 2.04481 -0.00037 -0.00023 -0.00050 -0.00072 2.04409 R17 2.04149 0.00024 0.00036 0.00010 0.00046 2.04195 R18 2.93979 -0.00134 -0.00058 -0.00105 -0.00163 2.93816 R19 2.05886 0.00074 0.00077 0.00072 0.00148 2.06035 R20 2.05990 0.00098 0.00096 0.00041 0.00137 2.06127 R21 2.95678 -0.00158 -0.00190 -0.00037 -0.00227 2.95451 R22 2.87254 -0.00002 0.00098 -0.00102 -0.00005 2.87249 R23 2.89693 0.00017 -0.00017 0.00027 0.00010 2.89703 R24 2.84185 -0.00170 -0.00174 -0.00102 -0.00277 2.83909 R25 2.06423 0.00046 0.00073 0.00020 0.00093 2.06516 R26 2.06471 -0.00000 -0.00021 -0.00007 -0.00027 2.06443 R27 2.06446 0.00041 0.00030 0.00042 0.00072 2.06518 R28 2.06595 -0.00029 -0.00000 -0.00024 -0.00025 2.06570 R29 2.59150 0.00020 0.00011 0.00009 0.00021 2.59170 R30 2.04331 -0.00016 -0.00014 -0.00020 -0.00034 2.04297 R31 2.77179 -0.00010 -0.00009 0.00011 0.00002 2.77181 R32 2.69793 0.00102 0.00097 0.00076 0.00173 2.69966 R33 2.65402 -0.00117 -0.00099 -0.00080 -0.00178 2.65224 R34 2.65411 -0.00154 -0.00104 -0.00111 -0.00215 2.65195 R35 2.61871 0.00034 -0.00020 0.00041 0.00020 2.61892 R36 2.05047 0.00021 0.00042 0.00012 0.00054 2.05101 R37 2.65353 -0.00121 -0.00064 -0.00102 -0.00167 2.65187 R38 2.05033 0.00001 0.00021 -0.00007 0.00014 2.05048 R39 2.65150 -0.00085 -0.00072 -0.00062 -0.00134 2.65016 R40 2.61980 0.00049 -0.00009 0.00051 0.00043 2.62022 R41 2.05083 -0.00010 0.00013 -0.00019 -0.00006 2.05077 R42 2.04955 0.00013 0.00015 0.00003 0.00017 2.04972 R43 2.63677 -0.00058 -0.00012 -0.00061 -0.00073 2.63604 R44 2.63928 0.00013 -0.00022 0.00025 0.00003 2.63931 R45 2.62157 -0.00004 0.00053 -0.00030 0.00023 2.62180 R46 2.04667 -0.00004 -0.00010 0.00005 -0.00005 2.04662 R47 2.62263 -0.00031 0.00043 -0.00040 0.00003 2.62266 R48 2.62990 0.00025 -0.00011 0.00029 0.00018 2.63008 R49 2.04993 -0.00011 0.00000 -0.00014 -0.00014 2.04979 R50 2.62086 -0.00033 -0.00031 -0.00016 -0.00048 2.62039 R51 2.04989 0.00009 0.00014 0.00006 0.00020 2.05008 A1 1.56619 -0.00069 -0.00106 -0.00060 -0.00168 1.56450 A2 1.83985 0.00299 0.00518 0.00398 0.00916 1.84901 A3 1.91445 0.00077 -0.00096 0.00236 0.00141 1.91586 A4 2.11429 -0.00065 -0.00294 -0.00106 -0.00400 2.11030 A5 2.25005 -0.00012 0.00335 -0.00106 0.00230 2.25235 A6 1.79039 -0.00207 0.00044 -0.00473 -0.00430 1.78609 A7 1.78605 -0.00082 0.00123 -0.00338 -0.00215 1.78390 A8 1.96064 0.00020 0.00005 0.00052 0.00056 1.96120 A9 2.00653 0.00198 -0.00056 0.00519 0.00463 2.01116 A10 2.12342 -0.00099 0.00057 -0.00275 -0.00218 2.12125 A11 2.15319 -0.00098 -0.00000 -0.00244 -0.00244 2.15075 A12 1.92731 0.00015 -0.00016 0.00055 0.00039 1.92770 A13 2.14270 0.00027 -0.00033 0.00114 0.00082 2.14352 A14 2.21302 -0.00041 0.00055 -0.00169 -0.00113 2.21189 A15 1.94187 0.00040 -0.00174 0.00208 0.00035 1.94222 A16 1.90167 -0.00003 0.00357 -0.00110 0.00247 1.90414 A17 1.86725 -0.00012 -0.00109 -0.00120 -0.00228 1.86496 A18 1.93884 -0.00031 -0.00247 -0.00018 -0.00266 1.93618 A19 1.91765 -0.00023 0.00101 -0.00103 -0.00002 1.91762 A20 1.89459 0.00030 0.00086 0.00138 0.00224 1.89683 A21 1.91453 0.00087 0.00234 -0.00049 0.00186 1.91639 A22 1.93531 -0.00050 -0.00528 0.00145 -0.00383 1.93148 A23 1.87382 -0.00054 0.00023 -0.00149 -0.00126 1.87256 A24 1.91037 -0.00110 -0.00054 0.00047 -0.00006 1.91031 A25 1.90193 -0.00008 -0.00048 0.00020 -0.00027 1.90166 A26 1.92733 0.00139 0.00381 -0.00020 0.00361 1.93094 A27 1.94050 0.00083 -0.00126 0.00105 -0.00020 1.94030 A28 1.92337 -0.00181 -0.00722 0.00034 -0.00687 1.91650 A29 1.88710 0.00038 0.00314 -0.00057 0.00256 1.88966 A30 1.91527 0.00054 0.00104 -0.00158 -0.00052 1.91475 A31 1.90410 -0.00005 0.00339 0.00072 0.00412 1.90822 A32 1.89257 0.00011 0.00103 0.00004 0.00107 1.89364 A33 1.92521 -0.00052 -0.00263 -0.00023 -0.00287 1.92234 A34 1.92533 0.00039 0.00194 0.00078 0.00272 1.92804 A35 1.92820 0.00020 0.00004 -0.00006 -0.00001 1.92819 A36 1.89691 0.00004 0.00091 -0.00025 0.00066 1.89757 A37 1.89664 0.00000 -0.00110 -0.00044 -0.00153 1.89511 A38 1.89075 -0.00011 0.00086 0.00018 0.00104 1.89180 A39 1.98079 0.00053 0.00048 0.00043 0.00092 1.98172 A40 2.15379 0.00008 -0.00178 0.00091 -0.00082 2.15297 A41 2.14844 -0.00060 0.00137 -0.00136 0.00005 2.14848 A42 1.92592 0.00021 -0.00007 0.00079 0.00073 1.92664 A43 2.10708 0.00003 0.00153 -0.00042 0.00111 2.10819 A44 2.24988 -0.00024 -0.00148 -0.00031 -0.00179 2.24809 A45 1.99106 -0.00026 0.00065 -0.00113 -0.00048 1.99058 A46 2.08417 -0.00021 -0.00091 0.00054 -0.00037 2.08380 A47 2.20791 0.00047 0.00026 0.00057 0.00083 2.20874 A48 2.11398 0.00049 0.00098 0.00035 0.00133 2.11531 A49 2.08958 -0.00012 -0.00051 0.00037 -0.00014 2.08944 A50 2.07962 -0.00036 -0.00047 -0.00072 -0.00118 2.07843 A51 2.10597 0.00029 0.00028 0.00048 0.00077 2.10673 A52 2.10032 -0.00046 -0.00116 -0.00076 -0.00191 2.09841 A53 2.07677 0.00017 0.00085 0.00027 0.00111 2.07789 A54 2.08657 0.00048 0.00101 0.00056 0.00157 2.08813 A55 2.09901 0.00031 0.00137 0.00062 0.00199 2.10099 A56 2.09758 -0.00078 -0.00238 -0.00117 -0.00356 2.09402 A57 2.09097 0.00037 0.00052 0.00051 0.00103 2.09200 A58 2.09052 0.00073 0.00159 0.00078 0.00237 2.09290 A59 2.10169 -0.00110 -0.00211 -0.00129 -0.00340 2.09828 A60 2.08474 0.00078 0.00170 0.00094 0.00264 2.08738 A61 2.09756 -0.00082 -0.00230 -0.00118 -0.00348 2.09408 A62 2.10087 0.00005 0.00060 0.00024 0.00085 2.10172 A63 2.10777 -0.00008 -0.00043 0.00003 -0.00040 2.10737 A64 2.08526 -0.00048 -0.00162 -0.00064 -0.00226 2.08300 A65 2.09010 0.00056 0.00207 0.00061 0.00268 2.09278 A66 2.10226 -0.00069 -0.00047 -0.00157 -0.00205 2.10021 A67 2.13597 0.00037 0.00000 0.00087 0.00087 2.13684 A68 2.04453 0.00032 0.00036 0.00059 0.00094 2.04548 A69 2.09368 -0.00002 0.00052 -0.00030 0.00022 2.09390 A70 2.08935 -0.00018 -0.00136 -0.00002 -0.00138 2.08798 A71 2.10015 0.00020 0.00082 0.00032 0.00115 2.10129 A72 2.06841 0.00031 0.00171 -0.00003 0.00168 2.07009 A73 2.07771 -0.00022 -0.00017 -0.00028 -0.00045 2.07726 A74 2.13706 -0.00009 -0.00153 0.00031 -0.00123 2.13583 A75 2.06221 0.00007 0.00113 -0.00016 0.00097 2.06318 A76 2.10327 -0.00029 -0.00231 -0.00002 -0.00233 2.10095 A77 2.11770 0.00022 0.00118 0.00018 0.00136 2.11906 A78 2.08239 0.00002 -0.00021 0.00016 -0.00005 2.08234 A79 2.11754 0.00020 0.00120 0.00014 0.00134 2.11888 A80 2.08325 -0.00023 -0.00099 -0.00030 -0.00129 2.08196 A81 2.08146 0.00047 0.00074 0.00081 0.00155 2.08301 A82 2.05520 -0.00018 -0.00048 -0.00025 -0.00073 2.05447 A83 2.14647 -0.00030 -0.00026 -0.00058 -0.00084 2.14564 A84 3.13978 0.00019 0.00058 0.00394 0.00452 3.14430 A85 3.14571 -0.00027 -0.00292 -0.00157 -0.00449 3.14122 D1 0.00959 -0.00048 -0.00505 -0.00485 -0.00990 -0.00031 D2 3.13236 0.00002 0.00895 -0.00573 0.00324 3.13560 D3 0.00138 0.00039 0.00314 0.00464 0.00778 0.00916 D4 -3.11596 0.00021 0.00360 0.00227 0.00587 -3.11009 D5 1.30458 -0.00011 -0.02790 0.00379 -0.02411 1.28047 D6 -0.80750 0.00102 -0.02537 0.00258 -0.02279 -0.83029 D7 -2.91430 -0.00004 -0.02706 0.00291 -0.02415 -2.93845 D8 0.00757 0.00008 0.00105 0.00099 0.00204 0.00961 D9 3.05710 0.00007 -0.00418 0.00345 -0.00076 3.05634 D10 -0.00957 -0.00007 -0.00066 -0.00133 -0.00199 -0.01156 D11 -3.13380 -0.00024 -0.00533 -0.00141 -0.00674 -3.14053 D12 -3.04986 -0.00002 0.00562 -0.00407 0.00154 -3.04832 D13 0.10910 -0.00019 0.00095 -0.00414 -0.00321 0.10590 D14 -1.55834 0.00003 -0.00955 0.00475 -0.00480 -1.56314 D15 2.58140 0.00018 -0.00772 0.00435 -0.00337 2.57803 D16 0.53635 -0.00010 -0.01000 0.00395 -0.00605 0.53030 D17 1.47177 0.00005 -0.01627 0.00792 -0.00835 1.46342 D18 -0.67167 0.00020 -0.01445 0.00753 -0.00692 -0.67860 D19 -2.71673 -0.00008 -0.01672 0.00712 -0.00960 -2.72633 D20 -0.00338 -0.00009 -0.00116 -0.00038 -0.00154 -0.00492 D21 3.12862 0.00002 -0.00039 0.00044 0.00005 3.12868 D22 -0.00209 0.00005 0.00078 -0.00036 0.00042 -0.00167 D23 -3.13391 -0.00006 -0.00001 -0.00120 -0.00121 -3.13512 D24 0.00689 0.00000 -0.00005 0.00098 0.00093 0.00783 D25 3.13025 0.00019 0.00485 0.00110 0.00593 3.13618 D26 -0.01784 0.00042 0.00549 0.00363 0.00912 -0.00872 D27 -3.14068 -0.00008 -0.00847 0.00448 -0.00397 3.13854 D28 0.01917 -0.00012 -0.00302 0.00005 -0.00297 0.01620 D29 -3.13173 -0.00019 -0.00337 -0.00169 -0.00506 -3.13679 D30 0.95493 0.00010 -0.00672 -0.00921 -0.01593 0.93900 D31 3.08200 -0.00068 -0.01210 -0.00743 -0.01953 3.06248 D32 -1.09185 0.00030 -0.00806 -0.00725 -0.01531 -1.10716 D33 3.07687 0.00012 -0.00508 -0.00930 -0.01438 3.06249 D34 -1.07925 -0.00066 -0.01046 -0.00752 -0.01798 -1.09723 D35 1.03008 0.00032 -0.00642 -0.00734 -0.01376 1.01632 D36 -1.10964 0.00014 -0.00494 -0.00836 -0.01330 -1.12294 D37 1.01743 -0.00063 -0.01032 -0.00658 -0.01690 1.00053 D38 3.12676 0.00035 -0.00628 -0.00641 -0.01268 3.11408 D39 -1.09052 0.00087 0.04246 0.00369 0.04615 -1.04438 D40 1.03711 0.00088 0.03807 0.00263 0.04068 1.07779 D41 3.10286 0.00020 0.03704 0.00254 0.03957 -3.14076 D42 3.07812 0.00083 0.04325 0.00306 0.04632 3.12445 D43 -1.07743 0.00084 0.03887 0.00199 0.04086 -1.03658 D44 0.98832 0.00016 0.03784 0.00190 0.03975 1.02806 D45 0.98429 0.00076 0.04180 0.00263 0.04445 1.02873 D46 3.11191 0.00077 0.03742 0.00157 0.03898 -3.13229 D47 -1.10552 0.00009 0.03639 0.00148 0.03787 -1.06765 D48 -0.03481 -0.00021 -0.00294 0.00961 0.00666 -0.02815 D49 3.13897 0.00001 0.00061 0.01397 0.01458 -3.12964 D50 2.03763 0.00047 -0.00028 0.00829 0.00802 2.04564 D51 -1.07178 0.00069 0.00327 0.01266 0.01593 -1.05585 D52 -2.14665 -0.00007 0.00111 0.00889 0.01000 -2.13665 D53 1.02713 0.00014 0.00466 0.01325 0.01791 1.04505 D54 1.02266 -0.00089 -0.01022 -0.00201 -0.01223 1.01043 D55 3.11846 -0.00093 -0.00954 -0.00197 -0.01150 3.10696 D56 -1.07466 -0.00069 -0.00719 -0.00128 -0.00846 -1.08312 D57 -1.10967 0.00047 -0.00101 -0.00206 -0.00307 -1.11275 D58 0.98613 0.00043 -0.00032 -0.00202 -0.00235 0.98378 D59 3.07619 0.00067 0.00203 -0.00133 0.00069 3.07688 D60 3.10232 0.00005 -0.00494 -0.00161 -0.00655 3.09578 D61 -1.08506 0.00002 -0.00425 -0.00157 -0.00582 -1.09088 D62 1.00500 0.00025 -0.00190 -0.00088 -0.00278 1.00222 D63 2.36159 -0.00029 0.00121 -0.00498 -0.00377 2.35782 D64 -0.80060 0.00026 0.01653 -0.00592 0.01061 -0.78999 D65 -1.77909 -0.00009 -0.00440 -0.00449 -0.00889 -1.78798 D66 1.34190 0.00047 0.01093 -0.00544 0.00549 1.34739 D67 0.29921 0.00022 0.00095 -0.00451 -0.00356 0.29565 D68 -2.86299 0.00078 0.01628 -0.00546 0.01082 -2.85217 D69 -0.01159 -0.00024 -0.00082 -0.00368 -0.00450 -0.01610 D70 3.14009 -0.00016 -0.00044 -0.00180 -0.00223 3.13786 D71 3.10320 -0.00004 -0.00128 -0.00106 -0.00234 3.10086 D72 -0.02830 0.00004 -0.00089 0.00082 -0.00007 -0.02837 D73 2.84896 0.00009 0.00012 0.00168 0.00180 2.85076 D74 -0.28907 0.00008 -0.00043 0.00137 0.00094 -0.28813 D75 -0.30321 0.00001 -0.00028 -0.00030 -0.00058 -0.30379 D76 2.84195 -0.00000 -0.00083 -0.00061 -0.00144 2.84051 D77 3.13618 -0.00004 -0.00211 -0.00007 -0.00219 3.13399 D78 -0.02238 -0.00010 -0.00367 -0.00070 -0.00438 -0.02676 D79 -0.00896 -0.00003 -0.00157 0.00024 -0.00133 -0.01029 D80 3.11567 -0.00008 -0.00313 -0.00039 -0.00352 3.11215 D81 -3.13966 0.00005 0.00207 0.00021 0.00228 -3.13738 D82 -0.00933 0.00012 0.00349 0.00065 0.00414 -0.00519 D83 0.00542 0.00003 0.00153 -0.00009 0.00143 0.00685 D84 3.13576 0.00010 0.00295 0.00035 0.00329 3.13905 D85 0.00700 -0.00001 0.00016 -0.00027 -0.00011 0.00689 D86 3.13917 -0.00002 -0.00019 -0.00048 -0.00067 3.13850 D87 -3.11785 0.00005 0.00172 0.00036 0.00208 -3.11576 D88 0.01432 0.00004 0.00137 0.00015 0.00152 0.01584 D89 3.13640 0.00003 0.00152 -0.00014 0.00138 3.13778 D90 -0.00148 0.00004 0.00132 0.00017 0.00149 0.00002 D91 0.00422 0.00004 0.00185 0.00006 0.00191 0.00613 D92 -3.13366 0.00005 0.00165 0.00037 0.00202 -3.13163 D93 -3.13988 -0.00002 -0.00156 0.00028 -0.00128 -3.14116 D94 0.00707 -0.00006 -0.00225 -0.00020 -0.00245 0.00462 D95 -0.00200 -0.00004 -0.00136 -0.00003 -0.00139 -0.00339 D96 -3.13824 -0.00007 -0.00205 -0.00051 -0.00256 -3.14080 D97 -0.00002 -0.00000 -0.00007 -0.00001 -0.00008 -0.00010 D98 -3.13032 -0.00006 -0.00148 -0.00044 -0.00192 -3.13224 D99 3.13621 0.00003 0.00061 0.00047 0.00108 3.13729 D100 0.00590 -0.00003 -0.00079 0.00003 -0.00076 0.00515 D101 -3.10513 0.00004 0.00136 0.00164 0.00300 -3.10212 D102 0.03494 -0.00001 -0.00172 0.00157 -0.00016 0.03478 D103 0.00592 -0.00016 -0.00202 -0.00249 -0.00451 0.00141 D104 -3.13720 -0.00021 -0.00510 -0.00257 -0.00767 3.13832 D105 -0.02559 0.00001 -0.00284 0.00115 -0.00169 -0.02729 D106 3.10410 -0.00006 -0.00207 -0.00141 -0.00349 3.10060 D107 -3.13601 0.00024 0.00063 0.00541 0.00604 -3.12996 D108 -0.00632 0.00017 0.00139 0.00286 0.00424 -0.00207 D109 3.13653 0.00008 0.00135 0.00106 0.00241 3.13894 D110 -0.00185 0.00005 0.00145 0.00046 0.00191 0.00006 D111 -0.00352 0.00013 0.00446 0.00114 0.00560 0.00208 D112 3.14128 0.00010 0.00456 0.00054 0.00510 -3.13681 D113 -3.14059 0.00004 -0.00002 0.00076 0.00075 -3.13984 D114 0.00259 -0.00005 -0.00087 -0.00068 -0.00155 0.00103 D115 -0.00222 0.00007 -0.00012 0.00137 0.00125 -0.00097 D116 3.14095 -0.00002 -0.00097 -0.00008 -0.00105 3.13991 D117 0.00196 -0.00007 -0.00055 -0.00106 -0.00161 0.00035 D118 -3.14077 -0.00009 -0.00001 -0.00196 -0.00197 3.14044 D119 -3.14123 0.00002 0.00031 0.00040 0.00071 -3.14052 D120 -0.00078 0.00000 0.00085 -0.00050 0.00035 -0.00042 D121 3.13225 -0.00012 0.00066 -0.00360 -0.00294 3.12930 D122 0.00239 -0.00006 -0.00010 -0.00108 -0.00119 0.00120 D123 -0.00823 -0.00010 0.00012 -0.00272 -0.00259 -0.01083 D124 -3.13809 -0.00004 -0.00064 -0.00020 -0.00083 -3.13893 Item Value Threshold Converged? Maximum Force 0.003321 0.000002 NO RMS Force 0.000630 0.000001 NO Maximum Displacement 0.263135 0.000006 NO RMS Displacement 0.059667 0.000004 NO Predicted change in Energy=-2.544847D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003143 7.953014 6.695283 2 9 0 -2.008077 10.815220 2.836468 3 9 0 2.447741 9.473262 0.041281 4 8 0 1.049834 8.390315 4.497737 5 7 0 1.091827 11.151232 5.097646 6 7 0 2.111240 10.864138 5.933834 7 7 0 2.724500 12.461707 4.452763 8 7 0 -0.527626 7.363513 6.477948 9 7 0 3.825100 4.303512 11.926764 10 6 0 3.062533 11.676938 5.508737 11 6 0 1.475401 12.094790 4.220125 12 6 0 -0.139830 10.400428 5.144981 13 6 0 -0.084734 9.165834 4.201497 14 6 0 -1.389769 8.321833 4.371647 15 6 0 -1.387558 7.104850 3.439361 16 6 0 -1.519809 7.867337 5.797715 17 6 0 -2.209658 7.266388 8.051279 18 6 0 -0.890885 7.025614 7.761804 19 6 0 3.021734 4.766911 11.224121 20 6 0 0.110767 6.449774 8.665431 21 6 0 -0.098638 6.410556 10.052672 22 6 0 0.850761 5.855953 10.896294 23 6 0 2.037791 5.335479 10.358393 24 6 0 2.263066 5.375878 8.974792 25 6 0 1.303869 5.929676 8.140643 26 6 0 0.058881 9.646832 2.766718 27 6 0 1.194164 9.320727 2.024681 28 6 0 1.339195 9.802704 0.731801 29 6 0 0.386346 10.612069 0.129191 30 6 0 -0.751561 10.943778 0.858704 31 6 0 -0.894610 10.460291 2.150436 32 1 0 4.033776 11.708587 5.983850 33 1 0 0.820003 12.482673 3.453575 34 1 0 0.853655 7.939234 5.344290 35 1 0 -2.244042 8.959778 4.131794 36 1 0 -2.751261 7.061472 8.964208 37 1 0 -1.002378 6.832163 10.481021 38 1 0 0.684633 5.831014 11.968276 39 1 0 3.182101 4.971581 8.562936 40 1 0 1.469072 5.955648 7.068946 41 1 0 1.960263 8.694695 2.465270 42 1 0 0.533663 10.972147 -0.883338 43 1 0 -1.528527 11.573766 0.438758 44 1 0 -0.968466 11.057242 4.879107 45 1 0 -0.271025 10.072775 6.177082 46 1 0 -0.512421 6.481426 3.636652 47 1 0 -2.287732 6.504418 3.592590 48 1 0 -1.359524 7.423842 2.394194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.906407 0.000000 3 F 8.734932 5.428466 0.000000 4 O 4.631097 4.241556 4.794468 0.000000 5 N 5.435975 3.851654 5.497355 2.825654 0.000000 6 N 5.933917 5.154110 6.063823 3.051026 1.349384 7 N 7.626474 5.265037 5.335595 4.402586 2.190625 8 N 2.554003 5.231289 7.398279 2.732020 4.344500 9 N 9.344097 12.611970 13.034115 8.921576 10.049822 10 C 7.215810 5.796090 5.926823 3.984340 2.080635 11 C 6.583165 3.960609 5.027981 3.739158 1.344422 12 C 4.073307 2.998605 5.796803 2.423794 1.443236 13 C 4.025793 2.878025 4.880096 1.405856 2.475719 14 C 2.852768 2.992667 5.899521 2.443818 3.832870 15 C 3.732362 3.809904 5.644984 2.951857 5.026975 16 C 1.735871 4.206828 7.173352 2.926860 4.253787 17 C 1.714583 6.311029 9.524796 4.951279 5.892009 18 C 2.541489 6.314124 8.760359 4.035212 5.296188 19 C 8.182955 11.499294 12.146403 7.890608 9.056367 20 C 3.979654 7.584420 9.432863 4.692251 5.982916 21 C 4.699722 8.667216 10.774608 6.007973 6.960137 22 C 6.074433 9.885751 11.552774 6.885068 7.856361 23 C 6.758763 10.147707 11.123494 6.682468 7.898943 24 C 6.290528 9.247060 9.830070 5.531978 7.053990 25 C 4.973259 7.935477 8.914321 4.403413 6.047268 26 C 5.261049 2.375355 3.628331 2.357382 2.960308 27 C 6.426706 3.625860 2.351297 2.646224 3.578315 28 C 7.605285 4.081550 1.346931 4.032474 4.576060 29 C 7.853201 3.619929 2.356683 4.945765 5.047172 30 C 6.933970 2.346681 3.614710 4.796640 4.627066 31 C 5.602498 1.355147 4.073582 3.684492 3.620688 32 H 8.008040 6.870816 6.544182 4.703549 3.122670 33 H 6.755955 3.340548 4.832167 4.229715 2.132977 34 H 4.086595 4.769694 5.745978 0.979088 3.230246 35 H 2.856796 2.275129 6.245702 3.362710 4.106503 36 H 2.450778 7.224413 10.604951 6.013610 6.815113 37 H 4.426192 8.678442 11.307824 6.514530 7.212543 38 H 6.775472 10.746298 12.594751 7.905211 8.699200 39 H 7.115778 9.689091 9.665558 5.723648 7.386851 40 H 4.912209 7.322559 7.919563 3.565737 5.569778 41 H 6.563421 4.514658 2.592204 2.247766 3.703804 42 H 8.891550 4.507996 2.601013 5.990681 6.009641 43 H 7.377563 2.560151 4.514511 5.766941 5.361905 44 H 4.132147 2.304721 6.130581 3.366225 2.073982 45 H 3.496625 3.837744 6.737890 2.719474 2.045879 46 H 4.210046 4.653929 5.535372 2.612655 5.149293 47 H 3.498135 4.385538 6.621974 3.938940 5.939655 48 H 4.634746 3.481044 4.922559 3.341252 5.216437 6 7 8 9 10 6 N 0.000000 7 N 2.263158 0.000000 8 N 4.417471 6.377247 0.000000 9 N 9.049550 11.118820 7.615736 0.000000 10 C 1.321479 1.358385 5.695107 9.805101 0.000000 11 C 2.203541 1.322497 5.612028 11.207916 2.086650 12 C 2.429946 3.596169 3.339167 9.944126 3.466544 13 C 3.272236 4.337938 2.937131 9.930193 4.233179 14 C 4.600088 5.837152 2.469447 10.021055 5.689700 15 C 5.709312 6.828757 3.168501 10.346754 6.707430 16 C 4.709975 6.397757 1.304217 8.878860 5.966106 17 C 6.008123 8.017891 2.305220 7.759918 7.328947 18 C 5.204662 7.319281 1.376379 6.855454 6.506968 19 C 8.123565 10.254244 6.470429 1.163548 8.967483 20 C 5.563284 7.792401 2.455107 5.388785 6.782395 21 C 6.456221 8.714673 3.724354 4.831933 7.640362 22 C 7.162174 9.416261 4.867697 3.509791 8.234171 23 C 7.081539 9.280688 5.074657 2.592145 8.048812 24 C 6.276263 8.418470 4.239444 3.507715 7.235747 25 C 5.465417 7.634533 2.859164 4.830707 6.561315 26 C 3.965431 4.227504 4.396677 11.253530 4.545539 27 C 4.301700 4.254793 5.160119 11.408134 4.602301 28 C 5.365058 4.778590 6.515587 12.718020 5.413110 29 C 6.060749 5.251799 7.189935 13.813242 6.102084 30 C 5.827428 5.225358 6.666659 13.694558 6.058682 31 C 4.848952 4.733322 5.334048 12.480312 5.330796 32 H 2.100414 2.150726 6.319034 9.497206 1.081688 33 H 3.230887 2.150796 6.096617 12.154185 3.146718 34 H 3.237923 4.974700 1.877384 8.085600 4.344722 35 H 5.083544 6.087113 3.316411 10.921395 6.118714 36 H 6.876581 8.916257 3.349220 7.722151 8.187979 37 H 6.828495 9.051037 4.065995 5.638155 8.044809 38 H 7.986366 10.227907 5.827678 3.492495 9.030774 39 H 6.540730 8.555986 4.881658 3.489284 7.369141 40 H 5.078793 7.123855 2.513596 5.646133 6.140564 41 H 4.093924 4.327189 4.905428 10.596225 4.401302 42 H 6.998160 5.957560 8.266626 14.812258 6.910176 43 H 6.629278 5.915142 7.429659 14.611372 6.840552 44 H 3.261032 3.973951 4.048983 10.874770 4.126670 45 H 2.522026 4.201601 2.737967 9.117098 3.759339 46 H 5.600787 6.848902 2.975109 9.606423 6.578628 47 H 6.621144 7.832730 3.487307 10.567364 7.684525 48 H 6.034144 6.804193 4.168061 11.291000 6.880682 11 12 13 14 15 11 C 0.000000 12 C 2.516981 0.000000 13 C 3.318606 1.554805 0.000000 14 C 4.739974 2.545770 1.563459 0.000000 15 C 5.805655 3.914946 2.554576 1.533040 0.000000 16 C 5.415849 2.957524 2.508674 1.502380 2.482078 17 C 7.181285 4.748995 4.789991 3.914827 4.687401 18 C 6.621128 4.336036 4.231572 3.663636 4.351606 19 C 10.254019 8.870622 8.849740 8.891300 9.247178 20 C 7.313629 5.297550 5.228949 4.918617 5.475940 21 C 8.294982 6.325046 6.467457 6.131398 6.773422 22 C 9.158847 7.396697 7.526670 7.326087 7.885155 23 C 9.147836 7.587846 7.555402 7.517154 7.920650 24 C 8.268678 6.759250 6.531483 6.573491 6.852547 25 C 7.308113 5.571883 5.283730 5.213773 5.543182 26 C 3.179845 2.502705 1.520058 2.535746 3.001052 27 C 3.548872 3.561119 2.529447 3.630805 3.684660 28 C 4.176196 4.692649 3.804204 4.784214 4.695155 29 C 4.485559 5.047752 4.347089 5.137918 5.138536 30 C 4.193249 4.363670 3.844478 4.429749 4.669224 31 C 3.545723 3.088783 2.557024 3.122814 3.628128 32 H 3.131320 4.453535 5.157955 6.594251 7.553787 33 H 1.080555 2.849190 3.518431 4.799848 5.813305 34 H 4.349592 2.661618 1.921223 2.474948 3.057449 35 H 4.865219 2.744035 2.170238 1.092834 2.157264 36 H 8.105879 5.705671 5.849968 4.953159 5.690826 37 H 8.545960 6.476868 6.761694 6.300288 7.057457 38 H 9.994701 8.253280 8.487391 8.259303 8.868993 39 H 8.515452 7.224266 6.876490 7.049332 7.189133 40 H 6.767930 5.103555 4.576228 4.587725 4.759715 41 H 3.856845 3.807988 2.723687 3.872469 3.832019 42 H 5.309664 6.092708 5.431457 6.191819 6.110058 43 H 4.857343 5.045169 4.694771 5.105089 5.384673 44 H 2.735552 1.090289 2.194894 2.813801 4.227282 45 H 3.311831 1.090780 2.181784 2.752631 4.189313 46 H 5.983455 4.215740 2.776331 2.167269 1.092450 47 H 6.768104 4.711931 3.508149 2.171697 1.092845 48 H 5.760952 4.232558 2.815310 2.172009 1.093122 16 17 18 19 20 16 C 0.000000 17 C 2.432197 0.000000 18 C 2.227485 1.371470 0.000000 19 C 7.725551 6.609219 5.691921 0.000000 20 C 3.590552 2.535432 1.466779 4.225240 0.000000 21 C 4.716630 3.032232 2.500806 3.716259 1.403505 22 C 5.971665 4.410171 3.771799 2.450838 2.424245 23 C 6.314001 5.204999 4.263330 1.428600 2.796640 24 C 5.532750 4.942890 3.760369 2.450694 2.425149 25 C 4.149337 3.760274 2.482246 3.716304 1.403352 26 C 3.853026 6.224096 5.720466 10.203911 6.709597 27 C 4.869679 7.219847 6.521468 10.426262 7.315441 28 C 6.130500 8.520681 7.880763 11.759205 8.700210 29 C 6.580208 8.982889 8.529405 12.814390 9.500949 30 C 5.869286 8.208677 7.938778 12.642519 9.049015 31 C 4.518509 6.837420 6.579093 11.405441 7.716229 32 H 6.755158 7.936490 7.024504 8.756228 7.087736 33 H 5.680760 7.584679 7.160131 11.169690 8.003895 34 H 2.417456 4.142994 3.118092 7.024002 3.714882 35 H 2.119725 4.269790 4.330011 9.778018 5.692022 36 H 3.491786 1.081094 2.215414 6.610574 2.941878 37 H 4.824176 2.747676 2.728368 4.583769 2.163719 38 H 6.861633 5.077410 4.647982 2.673598 3.408955 39 H 6.175743 5.882091 4.631423 2.673857 3.410081 40 H 3.768819 4.026919 2.682216 4.592313 2.153583 41 H 4.888825 7.115603 6.242448 9.657726 6.848526 42 H 7.648075 10.054145 9.609523 13.830618 10.574010 43 H 6.515835 8.773136 8.644031 13.541129 9.829584 44 H 3.365013 5.096451 4.956812 9.785150 6.060508 45 H 2.562681 3.891878 3.490094 8.029138 4.411778 46 H 2.757857 4.794342 4.178068 8.543974 5.067345 47 H 2.703670 4.524003 4.427773 9.457781 5.611551 48 H 3.436034 5.722773 5.402725 10.208933 6.514521 21 22 23 24 25 21 C 0.000000 22 C 1.385872 0.000000 23 C 2.411137 1.403307 0.000000 24 C 2.794643 2.432539 1.402403 0.000000 25 C 2.419530 2.793628 2.410421 1.386562 0.000000 26 C 7.973922 9.004880 8.951949 7.851093 6.651791 27 C 8.636497 9.530378 9.276027 8.062780 6.994015 28 C 10.022608 10.914776 10.635573 9.401979 8.360175 29 C 10.787187 11.779933 11.627822 10.449135 9.324699 30 C 10.271585 11.366909 11.378822 10.293705 9.077039 31 C 8.915115 10.036747 10.111045 9.077114 7.825750 32 H 7.855018 8.277501 7.983552 7.223874 6.745367 33 H 9.014577 9.965362 10.012088 9.114428 8.071215 34 H 5.041089 5.929993 5.772603 4.662378 3.472838 35 H 6.793975 8.060397 8.380941 7.524160 6.151427 36 H 2.940214 4.261549 5.278051 5.290068 4.289907 37 H 1.085348 2.135313 3.390830 3.879770 3.407437 38 H 2.149167 1.085065 2.160629 3.414608 3.878655 39 H 3.879846 3.414941 2.159985 1.085222 2.150356 40 H 3.401071 3.878253 3.395367 2.144483 1.084667 41 H 8.186883 8.965022 8.578563 7.313010 6.347129 42 H 11.866096 12.846623 12.665345 11.466987 10.365904 43 H 11.005938 12.153783 12.248837 11.209543 9.959781 44 H 7.008144 8.159016 8.473414 7.713321 6.487916 45 H 5.334957 6.427360 6.727256 6.025748 4.847797 46 H 6.429740 7.412954 7.280013 6.117295 4.887665 47 H 6.821555 7.975885 8.114966 7.138029 5.823634 48 H 7.827443 8.923527 8.906822 7.785986 6.507524 26 27 28 29 30 26 C 0.000000 27 C 1.394931 0.000000 28 C 2.409229 1.387398 0.000000 29 C 2.827624 2.431669 1.387851 0.000000 30 C 2.445281 2.789201 2.385250 1.391781 0.000000 31 C 1.396661 2.382729 2.726689 2.397773 1.386648 32 H 5.513671 5.425891 6.202998 6.984492 7.053474 33 H 3.015473 3.489934 3.854848 3.839108 3.401671 34 H 3.192403 3.611686 4.998332 5.878748 5.632449 35 H 2.763862 4.048639 5.010995 5.066541 4.108148 36 H 7.279414 8.296243 9.592638 10.025410 9.207078 37 H 8.280043 9.084461 10.457263 11.107503 10.466960 38 H 9.981018 10.550488 11.935709 12.771507 12.313635 39 H 8.075186 8.100354 9.384174 10.524229 10.511708 40 H 5.841459 6.069920 7.414587 8.427024 8.269205 41 H 2.147718 1.083024 2.149028 3.407462 3.872133 42 H 3.912133 3.408816 2.150617 1.084700 2.165021 43 H 3.413551 3.873549 3.383248 2.165048 1.084857 44 H 2.739869 3.979975 4.909105 4.959374 4.027848 45 H 3.452659 4.467079 5.684790 6.107369 5.410610 46 H 3.332112 3.684090 4.785136 5.492930 5.261822 47 H 4.007920 4.744843 5.676038 6.001552 5.435244 48 H 2.663143 3.202504 3.963031 4.282884 3.888097 31 32 33 34 35 31 C 0.000000 32 H 6.367284 0.000000 33 H 2.954336 4.162912 0.000000 34 H 4.428641 4.972950 4.921258 0.000000 35 H 2.828125 7.099090 4.717960 3.479567 0.000000 36 H 7.837513 8.747282 8.515305 5.183598 5.216614 37 H 9.087000 8.328680 9.199692 5.572833 6.810371 38 H 10.968783 9.031943 10.805694 6.953442 8.931783 39 H 9.373668 7.263903 9.386244 4.958659 8.061250 40 H 7.076054 6.391514 7.489610 2.699590 5.607038 41 H 3.371461 5.075767 4.077465 3.175541 4.530316 42 H 3.392012 7.742829 4.601358 6.934285 6.075922 43 H 2.138110 7.855281 3.928209 6.553538 4.580765 44 H 2.794181 5.164023 2.694924 3.641221 2.566111 45 H 4.093032 4.609180 3.796767 2.551557 3.052009 46 H 4.264537 7.314402 6.150110 2.628193 3.063643 47 H 4.435034 8.530122 6.739205 3.872398 2.514248 48 H 3.081491 7.767391 5.609314 3.723823 2.482081 36 37 38 39 40 36 H 0.000000 37 H 2.326349 0.000000 38 H 4.726925 2.461754 0.000000 39 H 6.303447 4.964944 4.309561 0.000000 40 H 4.756688 4.303324 4.963297 2.476865 0.000000 41 H 8.191586 8.746344 10.006750 7.248172 5.379357 42 H 11.093163 12.192110 13.842616 11.500135 9.448760 43 H 9.723125 11.117853 13.069317 11.479595 9.192836 44 H 5.986033 7.016686 8.961167 8.236083 6.063270 45 H 4.794537 5.436941 7.241805 6.605948 4.557861 46 H 5.807901 6.870841 8.442271 6.340142 3.997924 47 H 5.420282 7.014987 8.912943 7.548046 5.147794 48 H 6.725573 8.116305 9.918605 8.043215 5.657725 41 42 43 44 45 41 H 0.000000 42 H 4.293617 0.000000 43 H 4.956556 2.522402 0.000000 44 H 4.470536 5.955619 4.505237 0.000000 45 H 4.544811 7.162815 6.063221 1.772100 0.000000 46 H 3.519214 6.456871 6.098436 4.763378 4.405661 47 H 4.910563 6.924941 6.018416 4.911599 4.845604 48 H 3.555433 5.188145 4.590660 4.419198 4.744672 46 47 48 46 H 0.000000 47 H 1.776007 0.000000 48 H 1.774664 1.772869 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327306 0.0738339 0.0660887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4030273547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.3486393236 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.002848 0.001081 0.003291 Rot= 1.000000 0.000166 -0.000106 -0.000121 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1353 728. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2418 614. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26404602 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 0.000019875 -0.000044180 -0.000166180 2 9 -0.000360111 -0.000101132 0.000083751 3 9 -0.000319078 0.000106855 0.000141405 4 8 -0.000722852 -0.000128957 0.000494461 5 7 -0.000358785 -0.000729454 0.000123361 6 7 -0.000028069 0.000141178 -0.000232449 7 7 -0.000320481 -0.000320344 0.000147891 8 7 0.000091892 0.000059953 -0.000276558 9 7 -0.000340278 0.000153149 -0.000149878 10 6 0.000251684 0.000176941 -0.000040852 11 6 0.000118107 0.000409564 0.000189520 12 6 0.000351430 0.000027058 -0.000004955 13 6 0.000050308 0.000058823 0.000261820 14 6 0.000561595 0.000141045 0.000067273 15 6 0.000009933 -0.000009839 0.000079213 16 6 -0.000145643 0.000062196 0.000005942 17 6 0.000048449 0.000117708 0.000136264 18 6 0.000127086 -0.000119115 -0.000125802 19 6 0.000573497 -0.000256017 0.000215900 20 6 0.000116323 -0.000046144 0.000046485 21 6 0.000142336 -0.000097961 -0.000231703 22 6 0.000073406 -0.000007629 -0.000341437 23 6 -0.000113879 0.000028536 0.000104012 24 6 -0.000289703 0.000103250 0.000190394 25 6 -0.000189533 0.000064416 0.000087519 26 6 0.000075297 -0.000060650 -0.000183791 27 6 -0.000060391 -0.000102926 -0.000007992 28 6 0.000215440 -0.000034337 -0.000191859 29 6 0.000118138 -0.000041213 -0.000057782 30 6 0.000005075 -0.000066502 0.000094245 31 6 0.000195148 0.000074748 -0.000119708 32 1 0.000007671 0.000011246 -0.000002162 33 1 0.000038442 -0.000030529 -0.000140204 34 1 0.000063813 0.000145812 -0.000213791 35 1 -0.000091921 0.000252940 -0.000193964 36 1 0.000023211 0.000012014 -0.000012290 37 1 -0.000054523 0.000071843 -0.000036442 38 1 0.000098417 -0.000044684 0.000026235 39 1 0.000025286 -0.000004419 0.000089584 40 1 -0.000053561 0.000055536 -0.000022433 41 1 -0.000027347 0.000074637 0.000041648 42 1 0.000037751 -0.000026660 0.000029898 43 1 -0.000049867 0.000001824 0.000024507 44 1 0.000032239 0.000046265 -0.000146268 45 1 0.000000303 -0.000085492 0.000175342 46 1 0.000031009 0.000061332 0.000007057 47 1 -0.000031018 -0.000093501 0.000014599 48 1 0.000053880 -0.000007185 0.000020174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729454 RMS 0.000181100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000864546 RMS 0.000147470 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= -2.58D-04 DEPred=-2.54D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 2.5227D-01 4.5636D-01 Trust test= 1.02D+00 RLast= 1.52D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00245 0.00331 0.00621 0.00749 0.00881 Eigenvalues --- 0.01127 0.01204 0.01310 0.01509 0.01686 Eigenvalues --- 0.01704 0.01713 0.01802 0.01813 0.02016 Eigenvalues --- 0.02048 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 0.02281 0.02354 0.02457 Eigenvalues --- 0.02483 0.02519 0.02565 0.04355 0.04558 Eigenvalues --- 0.05017 0.05387 0.05552 0.05608 0.05622 Eigenvalues --- 0.05903 0.06755 0.07505 0.09421 0.12549 Eigenvalues --- 0.15638 0.15922 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16022 0.16128 0.16531 Eigenvalues --- 0.17261 0.19123 0.21027 0.21924 0.21997 Eigenvalues --- 0.22399 0.22827 0.23301 0.23501 0.23707 Eigenvalues --- 0.23807 0.24193 0.24589 0.24856 0.24978 Eigenvalues --- 0.24988 0.24995 0.25000 0.25000 0.25176 Eigenvalues --- 0.26231 0.27352 0.28991 0.29286 0.29977 Eigenvalues --- 0.30641 0.32005 0.33193 0.34302 0.34439 Eigenvalues --- 0.34459 0.34579 0.34665 0.34854 0.35281 Eigenvalues --- 0.35359 0.35362 0.35390 0.35424 0.35437 Eigenvalues --- 0.35637 0.35871 0.35893 0.35938 0.36110 Eigenvalues --- 0.39082 0.39780 0.40994 0.41575 0.42328 Eigenvalues --- 0.42975 0.43119 0.44348 0.45341 0.45599 Eigenvalues --- 0.46555 0.46684 0.46855 0.46890 0.47476 Eigenvalues --- 0.47758 0.47862 0.48050 0.49373 0.52013 Eigenvalues --- 0.52246 0.53497 0.54252 0.56104 0.59445 Eigenvalues --- 0.63193 0.64301 1.25933 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-5.71783937D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.40382 0.30514 0.16110 -0.06888 0.19882 Iteration 1 RMS(Cart)= 0.01500292 RMS(Int)= 0.00005042 Iteration 2 RMS(Cart)= 0.00008731 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28032 -0.00016 0.00056 -0.00121 -0.00065 3.27967 R2 3.24009 0.00015 -0.00003 0.00056 0.00053 3.24062 R3 2.56086 0.00031 0.00009 0.00048 0.00057 2.56143 R4 2.54533 -0.00036 -0.00034 -0.00027 -0.00061 2.54472 R5 2.65668 -0.00048 -0.00036 -0.00047 -0.00083 2.65585 R6 1.85021 -0.00026 -0.00026 -0.00001 -0.00027 1.84994 R7 2.54997 -0.00001 0.00038 -0.00082 -0.00044 2.54953 R8 2.54059 0.00014 0.00000 0.00052 0.00053 2.54112 R9 2.72732 -0.00042 0.00001 -0.00109 -0.00108 2.72624 R10 2.49723 0.00007 -0.00003 0.00009 0.00006 2.49730 R11 2.56698 -0.00020 0.00005 -0.00041 -0.00035 2.56662 R12 2.49916 -0.00023 0.00021 -0.00111 -0.00090 2.49826 R13 2.46461 -0.00014 -0.00002 -0.00017 -0.00018 2.46443 R14 2.60098 -0.00014 0.00017 -0.00052 -0.00035 2.60063 R15 2.19879 -0.00039 0.00004 -0.00036 -0.00032 2.19847 R16 2.04409 0.00001 0.00011 -0.00025 -0.00015 2.04395 R17 2.04195 0.00006 -0.00004 0.00020 0.00017 2.04212 R18 2.93816 -0.00026 0.00075 -0.00177 -0.00102 2.93714 R19 2.06035 0.00004 -0.00021 0.00053 0.00032 2.06067 R20 2.06127 0.00019 -0.00021 0.00077 0.00056 2.06183 R21 2.95451 -0.00086 0.00118 -0.00360 -0.00242 2.95209 R22 2.87249 0.00007 0.00006 -0.00021 -0.00015 2.87234 R23 2.89703 -0.00004 -0.00012 0.00011 -0.00001 2.89701 R24 2.83909 -0.00048 0.00103 -0.00240 -0.00137 2.83772 R25 2.06516 0.00026 0.00006 0.00058 0.00063 2.06579 R26 2.06443 -0.00001 -0.00004 -0.00001 -0.00004 2.06439 R27 2.06518 0.00008 -0.00011 0.00042 0.00031 2.06548 R28 2.06570 -0.00002 0.00011 -0.00024 -0.00012 2.06558 R29 2.59170 0.00009 -0.00017 0.00033 0.00016 2.59186 R30 2.04297 -0.00002 0.00004 -0.00015 -0.00011 2.04286 R31 2.77181 -0.00003 0.00003 -0.00006 -0.00003 2.77178 R32 2.69966 0.00024 -0.00018 0.00086 0.00068 2.70034 R33 2.65224 -0.00027 0.00019 -0.00089 -0.00070 2.65154 R34 2.65195 -0.00032 0.00032 -0.00121 -0.00088 2.65107 R35 2.61892 0.00004 -0.00016 0.00034 0.00018 2.61910 R36 2.05101 0.00006 -0.00001 0.00017 0.00017 2.05118 R37 2.65187 -0.00026 0.00028 -0.00102 -0.00073 2.65113 R38 2.05048 0.00001 0.00004 -0.00003 0.00001 2.05048 R39 2.65016 -0.00019 0.00013 -0.00064 -0.00051 2.64964 R40 2.62022 0.00007 -0.00018 0.00045 0.00027 2.62049 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 2.63604 -0.00009 0.00012 -0.00046 -0.00034 2.63570 R44 2.63931 0.00002 -0.00019 0.00028 0.00009 2.63940 R45 2.62180 0.00003 0.00015 -0.00019 -0.00004 2.62176 R46 2.04662 -0.00005 0.00000 -0.00008 -0.00008 2.04654 R47 2.62266 -0.00010 0.00023 -0.00049 -0.00026 2.62240 R48 2.63008 0.00009 -0.00009 0.00031 0.00022 2.63031 R49 2.04979 -0.00003 0.00005 -0.00016 -0.00011 2.04968 R50 2.62039 -0.00009 0.00003 -0.00022 -0.00019 2.62020 R51 2.05008 0.00003 -0.00001 0.00009 0.00008 2.05016 A1 1.56450 -0.00016 0.00044 -0.00104 -0.00059 1.56391 A2 1.84901 -0.00000 -0.00135 0.00285 0.00150 1.85051 A3 1.91586 -0.00016 -0.00077 0.00113 0.00036 1.91622 A4 2.11030 0.00025 -0.00024 0.00056 0.00033 2.11063 A5 2.25235 -0.00008 0.00088 -0.00132 -0.00044 2.25190 A6 1.78609 0.00014 0.00131 -0.00229 -0.00098 1.78511 A7 1.78390 0.00021 0.00094 -0.00145 -0.00051 1.78339 A8 1.96120 -0.00005 0.00036 -0.00038 -0.00002 1.96117 A9 2.01116 -0.00018 -0.00138 0.00242 0.00104 2.01220 A10 2.12125 0.00010 0.00075 -0.00126 -0.00051 2.12074 A11 2.15075 0.00008 0.00062 -0.00115 -0.00053 2.15022 A12 1.92770 -0.00001 -0.00009 0.00019 0.00010 1.92780 A13 2.14352 0.00006 -0.00037 0.00101 0.00064 2.14416 A14 2.21189 -0.00005 0.00046 -0.00118 -0.00072 2.21117 A15 1.94222 0.00005 -0.00047 0.00112 0.00065 1.94287 A16 1.90414 -0.00005 0.00079 -0.00137 -0.00058 1.90356 A17 1.86496 0.00000 -0.00034 -0.00006 -0.00040 1.86457 A18 1.93618 -0.00001 0.00006 -0.00022 -0.00016 1.93602 A19 1.91762 -0.00006 0.00033 -0.00092 -0.00059 1.91703 A20 1.89683 0.00007 -0.00039 0.00148 0.00108 1.89791 A21 1.91639 -0.00016 0.00050 -0.00140 -0.00091 1.91548 A22 1.93148 -0.00015 0.00153 -0.00300 -0.00147 1.93001 A23 1.87256 0.00025 -0.00052 0.00188 0.00136 1.87392 A24 1.91031 0.00009 0.00059 -0.00080 -0.00022 1.91010 A25 1.90166 0.00022 -0.00037 0.00252 0.00214 1.90380 A26 1.93094 -0.00024 -0.00176 0.00092 -0.00084 1.93010 A27 1.94030 0.00022 -0.00063 0.00075 0.00011 1.94041 A28 1.91650 -0.00045 0.00309 -0.00617 -0.00309 1.91341 A29 1.88966 0.00001 -0.00120 0.00141 0.00022 1.88987 A30 1.91475 -0.00000 0.00069 -0.00199 -0.00131 1.91345 A31 1.90822 -0.00004 -0.00104 0.00269 0.00165 1.90987 A32 1.89364 0.00027 -0.00097 0.00349 0.00252 1.89616 A33 1.92234 -0.00010 -0.00011 -0.00069 -0.00080 1.92154 A34 1.92804 0.00008 -0.00001 0.00084 0.00082 1.92887 A35 1.92819 0.00000 -0.00016 0.00019 0.00003 1.92822 A36 1.89757 0.00001 0.00024 -0.00028 -0.00004 1.89753 A37 1.89511 0.00000 0.00001 -0.00046 -0.00044 1.89467 A38 1.89180 0.00001 0.00003 0.00039 0.00042 1.89222 A39 1.98172 0.00022 -0.00069 0.00136 0.00068 1.98240 A40 2.15297 0.00052 -0.00115 0.00281 0.00166 2.15463 A41 2.14848 -0.00075 0.00181 -0.00415 -0.00233 2.14615 A42 1.92664 0.00003 -0.00032 0.00071 0.00040 1.92704 A43 2.10819 -0.00000 0.00035 -0.00050 -0.00015 2.10804 A44 2.24809 -0.00003 -0.00009 -0.00020 -0.00028 2.24781 A45 1.99058 -0.00004 0.00020 -0.00064 -0.00043 1.99015 A46 2.08380 0.00004 -0.00000 0.00024 0.00024 2.08404 A47 2.20874 0.00001 -0.00020 0.00040 0.00020 2.20894 A48 2.11531 0.00003 -0.00014 0.00036 0.00022 2.11554 A49 2.08944 0.00005 -0.00001 0.00027 0.00025 2.08969 A50 2.07843 -0.00008 0.00015 -0.00062 -0.00047 2.07796 A51 2.10673 0.00006 -0.00012 0.00043 0.00031 2.10704 A52 2.09841 -0.00010 0.00014 -0.00080 -0.00065 2.09776 A53 2.07789 0.00004 -0.00003 0.00036 0.00033 2.07822 A54 2.08813 0.00011 -0.00009 0.00062 0.00053 2.08866 A55 2.10099 0.00006 -0.00008 0.00065 0.00056 2.10156 A56 2.09402 -0.00017 0.00017 -0.00126 -0.00109 2.09292 A57 2.09200 0.00014 -0.00010 0.00068 0.00059 2.09259 A58 2.09290 0.00010 -0.00015 0.00072 0.00056 2.09346 A59 2.09828 -0.00024 0.00025 -0.00140 -0.00115 2.09713 A60 2.08738 0.00017 -0.00017 0.00103 0.00086 2.08823 A61 2.09408 -0.00018 0.00019 -0.00129 -0.00110 2.09298 A62 2.10172 0.00001 -0.00002 0.00026 0.00024 2.10196 A63 2.10737 -0.00002 -0.00002 -0.00005 -0.00007 2.10730 A64 2.08300 -0.00007 0.00015 -0.00071 -0.00055 2.08245 A65 2.09278 0.00009 -0.00014 0.00076 0.00062 2.09340 A66 2.10021 0.00010 0.00053 -0.00069 -0.00015 2.10006 A67 2.13684 -0.00015 -0.00046 0.00031 -0.00015 2.13669 A68 2.04548 0.00005 -0.00000 0.00036 0.00036 2.04584 A69 2.09390 -0.00003 0.00006 -0.00026 -0.00020 2.09370 A70 2.08798 -0.00003 -0.00015 -0.00005 -0.00019 2.08778 A71 2.10129 0.00006 0.00007 0.00031 0.00039 2.10168 A72 2.07009 0.00006 0.00017 0.00001 0.00019 2.07027 A73 2.07726 -0.00007 0.00009 -0.00040 -0.00030 2.07696 A74 2.13583 0.00002 -0.00027 0.00039 0.00012 2.13595 A75 2.06318 -0.00001 0.00022 -0.00026 -0.00005 2.06314 A76 2.10095 -0.00004 -0.00024 -0.00001 -0.00025 2.10069 A77 2.11906 0.00005 0.00003 0.00027 0.00030 2.11936 A78 2.08234 0.00001 -0.00013 0.00020 0.00008 2.08241 A79 2.11888 0.00004 0.00009 0.00018 0.00027 2.11915 A80 2.08196 -0.00005 0.00003 -0.00038 -0.00035 2.08162 A81 2.08301 0.00002 -0.00029 0.00061 0.00032 2.08332 A82 2.05447 0.00003 0.00019 -0.00017 0.00003 2.05450 A83 2.14564 -0.00004 0.00012 -0.00042 -0.00031 2.14533 A84 3.14430 -0.00024 -0.00377 -0.00494 -0.00871 3.13559 A85 3.14122 0.00005 0.00283 -0.00143 0.00140 3.14262 D1 -0.00031 0.00007 0.00421 -0.00363 0.00058 0.00027 D2 3.13560 0.00008 0.00057 0.00145 0.00202 3.13762 D3 0.00916 -0.00008 -0.00360 0.00218 -0.00142 0.00774 D4 -3.11009 -0.00002 -0.00142 0.00153 0.00010 -3.10998 D5 1.28047 -0.00016 -0.00688 0.00545 -0.00142 1.27905 D6 -0.83029 -0.00006 -0.00892 0.00931 0.00039 -0.82990 D7 -2.93845 0.00016 -0.00736 0.00878 0.00143 -2.93702 D8 0.00961 -0.00002 -0.00038 0.00009 -0.00029 0.00932 D9 3.05634 0.00002 -0.00153 0.00371 0.00217 3.05851 D10 -0.01156 0.00003 0.00021 0.00045 0.00066 -0.01090 D11 -3.14053 -0.00005 0.00021 -0.00203 -0.00182 3.14083 D12 -3.04832 -0.00003 0.00160 -0.00370 -0.00212 -3.05043 D13 0.10590 -0.00011 0.00160 -0.00619 -0.00460 0.10130 D14 -1.56314 0.00003 -0.00287 0.00601 0.00314 -1.56000 D15 2.57803 0.00005 -0.00318 0.00648 0.00331 2.58133 D16 0.53030 -0.00000 -0.00294 0.00549 0.00255 0.53284 D17 1.46342 0.00008 -0.00439 0.01057 0.00618 1.46960 D18 -0.67860 0.00009 -0.00470 0.01105 0.00635 -0.67225 D19 -2.72633 0.00004 -0.00446 0.01005 0.00559 -2.72074 D20 -0.00492 -0.00001 0.00045 -0.00062 -0.00017 -0.00509 D21 3.12868 0.00001 -0.00022 0.00063 0.00041 3.12909 D22 -0.00167 0.00002 -0.00034 0.00088 0.00055 -0.00112 D23 -3.13512 0.00001 0.00034 -0.00039 -0.00004 -3.13516 D24 0.00783 -0.00003 0.00007 -0.00077 -0.00071 0.00712 D25 3.13618 0.00005 0.00006 0.00185 0.00191 3.13809 D26 -0.00872 -0.00003 -0.00360 0.00404 0.00044 -0.00828 D27 3.13854 -0.00005 0.00004 -0.00105 -0.00101 3.13753 D28 0.01620 -0.00004 0.00075 -0.00235 -0.00160 0.01461 D29 -3.13679 -0.00002 0.00140 -0.00256 -0.00117 -3.13795 D30 0.93900 0.00019 -0.00482 0.00056 -0.00426 0.93475 D31 3.06248 -0.00004 -0.00223 -0.00456 -0.00679 3.05569 D32 -1.10716 -0.00014 -0.00426 -0.00236 -0.00662 -1.11379 D33 3.06249 0.00016 -0.00409 -0.00057 -0.00466 3.05783 D34 -1.09723 -0.00007 -0.00150 -0.00569 -0.00719 -1.10442 D35 1.01632 -0.00018 -0.00353 -0.00350 -0.00702 1.00930 D36 -1.12294 0.00019 -0.00433 0.00053 -0.00379 -1.12674 D37 1.00053 -0.00004 -0.00173 -0.00459 -0.00633 0.99420 D38 3.11408 -0.00014 -0.00376 -0.00240 -0.00616 3.10791 D39 -1.04438 -0.00005 -0.00203 0.00153 -0.00050 -1.04487 D40 1.07779 -0.00021 0.00051 -0.00466 -0.00414 1.07364 D41 -3.14076 -0.00014 0.00039 -0.00313 -0.00274 3.13969 D42 3.12445 0.00019 -0.00401 0.00573 0.00172 3.12616 D43 -1.03658 0.00003 -0.00147 -0.00046 -0.00193 -1.03851 D44 1.02806 0.00010 -0.00159 0.00106 -0.00052 1.02754 D45 1.02873 0.00001 -0.00282 0.00255 -0.00027 1.02846 D46 -3.13229 -0.00015 -0.00028 -0.00364 -0.00392 -3.13622 D47 -1.06765 -0.00008 -0.00040 -0.00212 -0.00251 -1.07017 D48 -0.02815 -0.00017 -0.00969 -0.00482 -0.01451 -0.04266 D49 -3.12964 -0.00024 -0.01230 -0.00420 -0.01650 3.13705 D50 2.04564 -0.00010 -0.00959 -0.00406 -0.01366 2.03199 D51 -1.05585 -0.00018 -0.01220 -0.00344 -0.01564 -1.07149 D52 -2.13665 -0.00000 -0.01019 -0.00288 -0.01308 -2.14973 D53 1.04505 -0.00007 -0.01281 -0.00226 -0.01506 1.02998 D54 1.01043 -0.00021 0.00266 -0.00749 -0.00484 1.00559 D55 3.10696 -0.00021 0.00287 -0.00774 -0.00488 3.10208 D56 -1.08312 -0.00015 0.00280 -0.00660 -0.00379 -1.08692 D57 -1.11275 0.00021 -0.00128 0.00113 -0.00015 -1.11290 D58 0.98378 0.00021 -0.00107 0.00088 -0.00019 0.98359 D59 3.07688 0.00027 -0.00114 0.00203 0.00089 3.07778 D60 3.09578 -0.00009 0.00012 -0.00355 -0.00343 3.09234 D61 -1.09088 -0.00009 0.00032 -0.00380 -0.00347 -1.09436 D62 1.00222 -0.00003 0.00026 -0.00265 -0.00239 0.99983 D63 2.35782 -0.00007 -0.00154 -0.00238 -0.00393 2.35389 D64 -0.78999 -0.00004 -0.00554 0.00320 -0.00234 -0.79233 D65 -1.78798 -0.00009 0.00015 -0.00679 -0.00665 -1.79463 D66 1.34739 -0.00006 -0.00385 -0.00121 -0.00506 1.34233 D67 0.29565 0.00002 -0.00130 -0.00261 -0.00390 0.29175 D68 -2.85217 0.00005 -0.00529 0.00298 -0.00231 -2.85448 D69 -0.01610 0.00009 0.00243 -0.00043 0.00199 -0.01410 D70 3.13786 0.00006 0.00173 -0.00020 0.00152 3.13938 D71 3.10086 0.00001 0.00004 0.00028 0.00032 3.10118 D72 -0.02837 -0.00001 -0.00066 0.00051 -0.00015 -0.02852 D73 2.85076 -0.00001 -0.00125 0.00144 0.00019 2.85095 D74 -0.28813 -0.00001 -0.00132 0.00112 -0.00020 -0.28833 D75 -0.30379 0.00002 -0.00052 0.00119 0.00067 -0.30311 D76 2.84051 0.00001 -0.00059 0.00087 0.00028 2.84079 D77 3.13399 -0.00001 -0.00016 -0.00039 -0.00055 3.13344 D78 -0.02676 -0.00003 -0.00018 -0.00104 -0.00121 -0.02798 D79 -0.01029 -0.00001 -0.00010 -0.00007 -0.00016 -0.01045 D80 3.11215 -0.00002 -0.00011 -0.00072 -0.00083 3.11132 D81 -3.13738 0.00001 0.00012 0.00048 0.00060 -3.13678 D82 -0.00519 0.00002 -0.00010 0.00109 0.00099 -0.00419 D83 0.00685 0.00001 0.00005 0.00017 0.00022 0.00707 D84 3.13905 0.00001 -0.00017 0.00078 0.00061 3.13966 D85 0.00689 0.00000 0.00008 -0.00016 -0.00008 0.00681 D86 3.13850 -0.00000 0.00007 -0.00036 -0.00029 3.13821 D87 -3.11576 0.00001 0.00010 0.00049 0.00058 -3.11518 D88 0.01584 0.00001 0.00009 0.00029 0.00037 0.01622 D89 3.13778 0.00000 0.00012 -0.00001 0.00010 3.13788 D90 0.00002 0.00001 -0.00003 0.00031 0.00029 0.00030 D91 0.00613 0.00001 0.00012 0.00018 0.00030 0.00643 D92 -3.13163 0.00001 -0.00002 0.00050 0.00048 -3.13115 D93 -3.14116 -0.00000 -0.00016 0.00011 -0.00005 -3.14120 D94 0.00462 -0.00001 -0.00006 -0.00035 -0.00041 0.00421 D95 -0.00339 -0.00001 -0.00001 -0.00022 -0.00023 -0.00363 D96 -3.14080 -0.00001 0.00008 -0.00068 -0.00059 -3.14140 D97 -0.00010 -0.00000 0.00000 -0.00002 -0.00002 -0.00012 D98 -3.13224 -0.00001 0.00022 -0.00063 -0.00041 -3.13265 D99 3.13729 0.00000 -0.00010 0.00043 0.00034 3.13763 D100 0.00515 -0.00000 0.00012 -0.00017 -0.00005 0.00510 D101 -3.10212 -0.00002 -0.00061 -0.00021 -0.00081 -3.10294 D102 0.03478 -0.00006 -0.00146 -0.00086 -0.00232 0.03246 D103 0.00141 0.00004 0.00185 -0.00080 0.00106 0.00247 D104 3.13832 0.00000 0.00101 -0.00145 -0.00044 3.13787 D105 -0.02729 -0.00010 -0.00128 -0.00106 -0.00233 -0.02962 D106 3.10060 0.00005 0.00059 0.00089 0.00148 3.10208 D107 -3.12996 -0.00017 -0.00382 -0.00043 -0.00425 -3.13421 D108 -0.00207 -0.00003 -0.00195 0.00152 -0.00044 -0.00251 D109 3.13894 -0.00001 -0.00067 0.00043 -0.00024 3.13870 D110 0.00006 -0.00002 -0.00051 -0.00029 -0.00080 -0.00074 D111 0.00208 0.00003 0.00019 0.00109 0.00128 0.00335 D112 -3.13681 0.00002 0.00035 0.00037 0.00071 -3.13609 D113 -3.13984 -0.00002 -0.00070 -0.00000 -0.00070 -3.14054 D114 0.00103 0.00001 0.00022 -0.00030 -0.00008 0.00095 D115 -0.00097 -0.00001 -0.00085 0.00072 -0.00014 -0.00110 D116 3.13991 0.00001 0.00006 0.00043 0.00048 3.14039 D117 0.00035 0.00003 0.00079 -0.00003 0.00076 0.00111 D118 3.14044 0.00006 0.00140 0.00007 0.00146 -3.14128 D119 -3.14052 0.00000 -0.00013 0.00026 0.00014 -3.14038 D120 -0.00042 0.00003 0.00048 0.00036 0.00084 0.00041 D121 3.12930 0.00013 0.00246 0.00081 0.00327 3.13257 D122 0.00120 -0.00001 0.00063 -0.00111 -0.00048 0.00072 D123 -0.01083 0.00010 0.00187 0.00071 0.00258 -0.00824 D124 -3.13893 -0.00004 0.00004 -0.00121 -0.00117 -3.14010 Item Value Threshold Converged? Maximum Force 0.000865 0.000002 NO RMS Force 0.000147 0.000001 NO Maximum Displacement 0.069539 0.000006 NO RMS Displacement 0.015008 0.000004 NO Predicted change in Energy=-2.657155D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003612 7.967740 6.700181 2 9 0 -2.026759 10.784047 2.814569 3 9 0 2.466386 9.485654 0.058741 4 8 0 1.040745 8.391935 4.505977 5 7 0 1.088808 11.149082 5.106588 6 7 0 2.101289 10.855797 5.948657 7 7 0 2.729484 12.456565 4.476387 8 7 0 -0.530801 7.369745 6.473463 9 7 0 3.826925 4.295899 11.914455 10 6 0 3.057422 11.667324 5.531969 11 6 0 1.481097 12.094762 4.234795 12 6 0 -0.146309 10.404542 5.144300 13 6 0 -0.090321 9.169108 4.202859 14 6 0 -1.395822 8.327777 4.370892 15 6 0 -1.392079 7.108139 3.442098 16 6 0 -1.524466 7.875509 5.797032 17 6 0 -2.205766 7.281670 8.054251 18 6 0 -0.889304 7.034631 7.759188 19 6 0 3.029132 4.761410 11.207154 20 6 0 0.114042 6.455696 8.658924 21 6 0 -0.089056 6.418474 10.046784 22 6 0 0.861572 5.860322 10.886828 23 6 0 2.043751 5.333901 10.345061 24 6 0 2.262467 5.372654 8.960636 25 6 0 1.302260 5.930069 8.129830 26 6 0 0.057716 9.644978 2.766903 27 6 0 1.201679 9.328340 2.034494 28 6 0 1.349642 9.805120 0.740042 29 6 0 0.391088 10.599049 0.126365 30 6 0 -0.756175 10.920231 0.846097 31 6 0 -0.901955 10.442702 2.139633 32 1 0 4.025671 11.694210 6.013273 33 1 0 0.832974 12.486522 3.463918 34 1 0 0.841246 7.943136 5.352804 35 1 0 -2.249104 8.966703 4.128605 36 1 0 -2.743903 7.080251 8.969933 37 1 0 -0.988920 6.845209 10.478427 38 1 0 0.700668 5.837055 11.959649 39 1 0 3.178204 4.964173 8.545686 40 1 0 1.462794 5.955047 7.057376 41 1 0 1.972552 8.714965 2.484360 42 1 0 0.541057 10.954914 -0.887203 43 1 0 -1.538826 11.536967 0.417031 44 1 0 -0.969245 11.065653 4.870788 45 1 0 -0.286970 10.077953 6.175803 46 1 0 -0.515532 6.487344 3.641282 47 1 0 -2.290975 6.505928 3.596991 48 1 0 -1.364126 7.424114 2.396082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.897326 0.000000 3 F 8.736914 5.428514 0.000000 4 O 4.620746 4.241774 4.796518 0.000000 5 N 5.422949 3.885018 5.490490 2.822216 0.000000 6 N 5.913178 5.183478 6.058192 3.045767 1.349153 7 N 7.613357 5.308560 5.330209 4.401584 2.190544 8 N 2.554172 5.223300 7.389781 2.717652 4.332998 9 N 9.344908 12.616244 13.013169 8.912118 10.040441 10 C 7.196372 5.832096 5.921590 3.980932 2.079655 11 C 6.574424 4.005006 5.021720 3.738767 1.344702 12 C 4.064843 3.017907 5.790807 2.422219 1.442663 13 C 4.020841 2.878397 4.879618 1.405415 2.475353 14 C 2.853103 2.975481 5.903557 2.441152 3.830718 15 C 3.735111 3.782712 5.655744 2.949340 5.025391 16 C 1.735528 4.196067 7.172688 2.917847 4.245256 17 C 1.714863 6.304994 9.519177 4.935866 5.873654 18 C 2.542142 6.308818 8.750146 4.018799 5.279955 19 C 8.184581 11.500855 12.121150 7.876558 9.043457 20 C 3.980291 7.581169 9.416863 4.674908 5.966332 21 C 4.700491 8.667056 10.756341 5.989285 6.940573 22 C 6.075267 9.886703 11.531086 6.867054 7.837971 23 C 6.760040 10.147978 11.100633 6.667270 7.884786 24 C 6.290923 9.244175 9.808266 5.518391 7.042604 25 C 4.973584 7.930667 8.896058 4.388791 6.035201 26 C 5.258852 2.375876 3.627840 2.358144 2.966413 27 C 6.426845 3.626350 2.351134 2.647826 3.572899 28 C 7.605921 4.081916 1.346607 4.034201 4.576133 29 C 7.852568 3.620311 2.356074 4.947162 5.058851 30 C 6.930979 2.346873 3.614255 4.797492 4.648454 31 C 5.598303 1.355448 4.073301 3.685013 3.642106 32 H 7.985564 6.905941 6.539537 4.699654 3.121603 33 H 6.753679 3.390893 4.823741 4.230213 2.133673 34 H 4.074183 4.768529 5.748699 0.978946 3.224903 35 H 2.860106 2.253634 6.250517 3.360934 4.106201 36 H 2.450890 7.219481 10.599171 5.997581 6.794887 37 H 4.426534 8.679071 11.290746 6.494771 7.190057 38 H 6.776689 10.749143 12.572257 7.886716 8.679442 39 H 7.116330 9.685468 9.642547 5.712927 7.378758 40 H 4.911956 7.314208 7.902738 3.553334 5.560885 41 H 6.564579 4.514934 2.592578 2.249344 3.685378 42 H 8.891360 4.508436 2.600082 5.992073 6.021899 43 H 7.373124 2.559913 4.514198 5.767573 5.389514 44 H 4.133085 2.329308 6.120111 3.364806 2.073196 45 H 3.479672 3.850108 6.734259 2.719155 2.045312 46 H 4.211766 4.629137 5.542228 2.607137 5.143231 47 H 3.503503 4.357097 6.635546 3.934925 5.938072 48 H 4.637748 3.450124 4.938211 3.342415 5.219110 6 7 8 9 10 6 N 0.000000 7 N 2.263773 0.000000 8 N 4.399532 6.363451 0.000000 9 N 9.033318 11.096203 7.618576 0.000000 10 C 1.321512 1.358197 5.677229 9.780908 0.000000 11 C 2.203859 1.322021 5.602245 11.193853 2.085705 12 C 2.429469 3.595427 3.335342 9.946714 3.465371 13 C 3.270457 4.339758 2.930422 9.927824 4.232718 14 C 4.594563 5.837480 2.467163 10.021899 5.686128 15 C 5.703631 6.831010 3.162185 10.340577 6.704609 16 C 4.695872 6.389544 1.304119 8.881096 5.953303 17 C 5.979852 7.996083 2.304811 7.759470 7.300480 18 C 5.179091 7.298616 1.376196 6.856363 6.480663 19 C 8.102730 10.227826 6.471813 1.163378 8.938689 20 C 5.536749 7.768177 2.455105 5.389686 6.752954 21 C 6.425114 8.685162 3.724067 4.829951 7.604886 22 C 7.132826 9.385802 4.867735 3.506673 8.198630 23 C 7.058542 9.254400 5.075653 2.592326 8.019079 24 C 6.258023 8.396928 4.239899 3.511692 7.211835 25 C 5.445986 7.614445 2.859428 4.834028 6.538009 26 C 3.970621 4.238597 4.388807 11.247101 4.553428 27 C 4.296871 4.252391 5.151896 11.394341 4.598583 28 C 5.366429 4.784809 6.506860 12.702596 5.417276 29 C 6.073697 5.276472 7.180804 13.801947 6.121365 30 C 5.848536 5.262048 6.657627 13.689234 6.087616 31 C 4.868140 4.764810 5.325684 12.477686 5.355773 32 H 2.100085 2.150187 6.298746 9.465646 1.081611 33 H 3.231379 2.150056 6.090866 12.143377 3.145805 34 H 3.228985 4.970372 1.862033 8.079102 4.337408 35 H 5.080077 6.089863 3.316806 10.924926 6.117352 36 H 6.845345 8.891270 3.348729 7.720013 8.155746 37 H 6.793601 9.018776 4.065064 5.635026 8.005817 38 H 7.954969 10.194764 5.827854 3.485784 8.992296 39 H 6.528058 8.537945 4.882376 3.495144 7.350463 40 H 5.065006 7.108850 2.513313 5.650938 6.123709 41 H 4.074443 4.305890 4.897891 10.577974 4.379645 42 H 7.012355 5.984335 8.257222 14.799387 6.931478 43 H 6.656824 5.961753 7.420393 14.608734 6.877868 44 H 3.260984 3.971244 4.052226 10.883293 4.124707 45 H 2.521987 4.200572 2.735406 9.126248 3.758401 46 H 5.590627 6.845373 2.966499 9.597123 6.570608 47 H 6.613900 7.835077 3.481161 10.559031 7.680462 48 H 6.033766 6.812553 4.162022 11.284156 6.883945 11 12 13 14 15 11 C 0.000000 12 C 2.516444 0.000000 13 C 3.321118 1.554267 0.000000 14 C 4.741873 2.544090 1.562179 0.000000 15 C 5.809468 3.913530 2.553610 1.533033 0.000000 16 C 5.410738 2.953199 2.504308 1.501656 2.480343 17 C 7.165686 4.739357 4.782337 3.913755 4.686593 18 C 6.606442 4.329663 4.223961 3.661876 4.346890 19 C 10.236613 8.870545 8.844147 8.890088 9.238525 20 C 7.296630 5.292801 5.221195 4.916461 5.468944 21 C 8.274348 6.318731 6.458905 6.129341 6.767229 22 C 9.137921 7.392049 7.518617 7.324041 7.877817 23 C 9.130234 7.586546 7.549154 7.515627 7.912253 24 C 8.254141 6.759180 6.525727 6.571269 6.842651 25 C 7.294294 5.570696 5.277477 5.211359 5.533728 26 C 3.190950 2.504113 1.519979 2.533885 2.998891 27 C 3.545771 3.556147 2.529116 3.634130 3.692997 28 C 4.180076 4.689847 3.803827 4.785727 4.700196 29 C 4.506049 5.050377 4.346756 5.134952 5.134221 30 C 4.227077 4.371776 3.844170 4.422007 4.655710 31 C 3.577421 3.098465 2.556892 3.113733 3.613302 32 H 3.130221 4.452390 5.157047 6.589603 7.549504 33 H 1.080643 2.849091 3.521895 4.804716 5.820511 34 H 4.346878 2.660312 1.921769 2.473170 3.055447 35 H 4.869335 2.742401 2.169522 1.093170 2.158714 36 H 8.088107 5.695074 5.842072 4.952254 5.690797 37 H 8.523011 6.467747 6.752091 6.298059 7.052772 38 H 9.972027 8.247926 8.479152 8.257614 8.862501 39 H 8.503485 7.226302 6.872036 7.047301 7.178488 40 H 6.757470 5.103634 4.570626 4.584619 4.748701 41 H 3.837783 3.797306 2.723037 3.880060 3.849662 42 H 5.330834 6.095442 5.431065 6.188773 6.105533 43 H 4.899631 5.056537 4.694403 5.094347 5.365360 44 H 2.732714 1.090458 2.194429 2.815640 4.228695 45 H 3.310754 1.091075 2.181096 2.747794 4.184998 46 H 5.981799 4.211868 2.772729 2.166664 1.092426 47 H 6.772768 4.710940 3.507489 2.172408 1.093007 48 H 5.769845 4.233052 2.816385 2.171978 1.093056 16 17 18 19 20 16 C 0.000000 17 C 2.431429 0.000000 18 C 2.227232 1.371555 0.000000 19 C 7.726725 6.610345 5.692991 0.000000 20 C 3.590404 2.535620 1.466763 4.226326 0.000000 21 C 4.716328 3.032451 2.500629 3.716909 1.403136 22 C 5.971614 4.410475 3.771830 2.451231 2.424218 23 C 6.314785 5.205768 4.264040 1.428959 2.797367 24 C 5.532950 4.942771 3.760227 2.451171 2.424818 25 C 4.149345 3.760158 2.482013 3.717226 1.402886 26 C 3.849156 6.218088 5.712588 10.193938 6.700044 27 C 4.868191 7.213669 6.511946 10.408368 7.301925 28 C 6.128380 8.515067 7.871270 11.739682 8.686428 29 C 6.575978 8.977752 8.520826 12.799266 9.489399 30 C 5.862795 8.203531 7.931358 12.633730 9.040443 31 C 4.511604 6.831892 6.572253 11.399582 7.709061 32 H 6.740420 7.903601 6.994060 8.719702 7.052825 33 H 5.679999 7.575987 7.151133 11.156082 7.992234 34 H 2.408009 4.125486 3.100141 7.013105 3.697530 35 H 2.121192 4.272225 4.331638 9.780088 5.693277 36 H 3.490954 1.081034 2.215292 6.611362 2.941877 37 H 4.823254 2.747334 2.727648 4.584539 2.163062 38 H 6.861804 5.078031 4.648233 2.673014 3.409052 39 H 6.176252 5.882129 4.631414 2.673340 3.409774 40 H 3.768337 4.026416 2.681494 4.593348 2.152844 41 H 4.889542 7.108893 6.231979 9.635045 6.832539 42 H 7.643829 10.049246 9.600762 13.813887 10.561905 43 H 6.507757 8.768095 8.637140 13.535183 9.822427 44 H 3.367970 5.097249 4.959676 9.791835 6.064254 45 H 2.554530 3.876795 3.483062 8.035959 4.409925 46 H 2.755396 4.791883 4.170897 8.531466 5.057084 47 H 2.702493 4.525063 4.423583 9.447828 5.604443 48 H 3.434520 5.722196 5.398153 10.199299 6.507380 21 22 23 24 25 21 C 0.000000 22 C 1.385965 0.000000 23 C 2.411252 1.402919 0.000000 24 C 2.793406 2.431161 1.402131 0.000000 25 C 2.418474 2.792868 2.410907 1.386703 0.000000 26 C 7.964203 8.994609 8.941935 7.840663 6.641568 27 C 8.621492 9.513498 9.259058 8.046376 6.979362 28 C 10.007730 10.897564 10.617437 9.383931 8.344293 29 C 10.776013 11.767092 11.613563 10.433677 9.310482 30 C 10.264673 11.359404 11.370004 10.282682 9.065960 31 C 8.909448 10.031035 10.104756 9.068905 7.816962 32 H 7.812399 8.233912 7.946441 7.194297 6.717299 33 H 9.000304 9.950223 9.998805 9.102992 8.060896 34 H 5.022301 5.913033 5.759927 4.652279 3.460758 35 H 6.795890 8.062226 8.382731 7.524625 6.151678 36 H 2.940369 4.261709 5.278480 5.289585 4.289537 37 H 1.085437 2.135676 3.391008 3.878611 3.406302 38 H 2.149596 1.085069 2.159614 3.413057 3.877896 39 H 3.878566 3.413329 2.159035 1.085180 2.150594 40 H 3.399936 3.877518 3.395911 2.145007 1.084690 41 H 8.167886 8.943419 8.557295 7.293644 6.330582 42 H 11.854467 12.832981 12.649807 11.450100 10.350622 43 H 11.001498 12.149192 12.242495 11.200079 9.949691 44 H 7.011558 8.163339 8.479316 7.718876 6.492713 45 H 5.330614 6.426610 6.732087 6.032806 4.852712 46 H 6.420054 7.401859 7.267807 6.103716 4.874627 47 H 6.815858 7.968505 8.105550 7.126487 5.812880 48 H 7.821148 8.915826 8.897690 7.775219 6.497511 26 27 28 29 30 26 C 0.000000 27 C 1.394753 0.000000 28 C 2.408917 1.387377 0.000000 29 C 2.827337 2.431608 1.387714 0.000000 30 C 2.445033 2.789193 2.385201 1.391899 0.000000 31 C 1.396711 2.382884 2.726729 2.397843 1.386550 32 H 5.521135 5.422449 6.207798 7.004660 7.082711 33 H 3.026752 3.486160 3.856988 3.859674 3.439717 34 H 3.193284 3.613846 5.000302 5.879811 5.632517 35 H 2.763279 4.052652 5.013609 5.064888 4.101216 36 H 7.273546 8.289864 9.587133 10.020918 9.202892 37 H 8.270535 9.069987 10.443470 11.097789 10.461441 38 H 9.970969 10.533223 11.918317 12.759272 12.307400 39 H 8.064844 8.083825 9.365174 10.507370 10.499411 40 H 5.830780 6.056124 7.398957 8.411553 8.255717 41 H 2.147406 1.082984 2.149209 3.407483 3.872086 42 H 3.911783 3.408588 2.150293 1.084643 2.165258 43 H 3.413278 3.873576 3.383323 2.165351 1.084898 44 H 2.738484 3.971868 4.901962 4.957598 4.032950 45 H 3.453531 4.464128 5.683347 6.109583 5.416212 46 H 3.326229 3.688067 4.785781 5.484771 5.246089 47 H 4.007372 4.754581 5.683390 5.999363 5.423016 48 H 2.662964 3.215614 3.971925 4.279322 3.872323 31 32 33 34 35 31 C 0.000000 32 H 6.391624 0.000000 33 H 2.990135 4.161764 0.000000 34 H 4.428436 4.964609 4.920398 0.000000 35 H 2.819467 7.096764 4.725478 3.478019 0.000000 36 H 7.832742 8.709626 8.505176 5.165412 5.219385 37 H 9.082125 8.282302 9.184064 5.552203 6.812418 38 H 10.964173 8.984503 10.789363 6.935830 8.934265 39 H 9.364801 7.240492 9.376044 4.952786 8.061422 40 H 7.065075 6.371537 7.481295 2.691540 5.605886 41 H 3.371454 5.054150 4.059903 3.178607 4.537543 42 H 3.392106 7.765672 4.622044 6.935315 6.074234 43 H 2.137844 7.893432 3.976256 6.553031 4.570179 44 H 2.802107 5.162319 2.691866 3.641473 2.567969 45 H 4.099014 4.608424 3.796024 2.551008 3.045631 46 H 4.248427 7.304815 6.151427 2.624783 3.064307 47 H 4.421704 8.523890 6.748650 3.867719 2.517893 48 H 3.064513 7.769665 5.620987 3.724950 2.482822 36 37 38 39 40 36 H 0.000000 37 H 2.326105 0.000000 38 H 4.727473 2.462742 0.000000 39 H 6.303104 4.963739 4.307580 0.000000 40 H 4.756076 4.301962 4.962564 2.477808 0.000000 41 H 8.184125 8.727623 9.984045 7.229227 5.365583 42 H 11.089053 12.182284 13.829662 11.481416 9.432105 43 H 9.719396 11.115155 13.066612 11.468524 9.179419 44 H 5.986304 7.018415 8.965422 8.242225 6.067477 45 H 4.778064 5.427332 7.239717 6.616231 4.564778 46 H 5.806177 6.862850 8.431918 6.325893 3.983317 47 H 5.422498 7.011748 8.906815 7.535151 5.135028 48 H 6.725886 8.111733 9.911808 8.031295 5.645998 41 42 43 44 45 41 H 0.000000 42 H 4.293481 0.000000 43 H 4.956543 2.523039 0.000000 44 H 4.458132 5.953800 4.514699 0.000000 45 H 4.537613 7.165246 6.071188 1.773166 0.000000 46 H 3.534307 6.448467 6.077961 4.762190 4.400967 47 H 4.929042 6.922563 5.999103 4.915346 4.840007 48 H 3.578758 5.184229 4.567573 4.420510 4.742301 46 47 48 46 H 0.000000 47 H 1.776092 0.000000 48 H 1.774309 1.773217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2323456 0.0740343 0.0662258 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.5877974780 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.5333912715 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.005963 0.002807 -0.004407 Rot= 1.000000 -0.000146 0.000113 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2392. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2258 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2392. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3136 808. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26404527 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 0.000233364 -0.000087094 0.000002626 2 9 0.000117658 0.000237748 0.000109536 3 9 -0.000049698 0.000024328 0.000025369 4 8 0.000196998 0.000250754 -0.000586295 5 7 -0.000506068 -0.000362290 -0.000270803 6 7 0.000055426 0.000466748 -0.000431542 7 7 -0.000091949 -0.000292752 0.000321515 8 7 -0.000121887 -0.000293571 0.000273120 9 7 0.000132349 -0.000014415 -0.000204416 10 6 0.000843305 0.000044358 0.000314000 11 6 -0.000384127 0.000040792 -0.000061109 12 6 -0.000008457 0.000226831 -0.000051532 13 6 0.000321467 -0.000266067 0.000137440 14 6 -0.000025533 -0.000017679 0.000110444 15 6 -0.000052519 -0.000019496 -0.000025218 16 6 -0.000433474 0.000056597 -0.000051518 17 6 0.000033103 -0.000046075 0.000155862 18 6 -0.000101358 0.000063621 0.000060516 19 6 -0.000332015 0.000061446 0.000394259 20 6 -0.000041873 0.000019203 -0.000001340 21 6 0.000017805 -0.000028214 0.000127128 22 6 -0.000138615 0.000066653 0.000052682 23 6 0.000251412 -0.000065476 -0.000258361 24 6 -0.000078501 0.000059098 -0.000094830 25 6 0.000126735 -0.000051200 -0.000049077 26 6 0.000044578 0.000095392 0.000038960 27 6 0.000065638 0.000078467 0.000070376 28 6 0.000105821 -0.000037694 -0.000136543 29 6 -0.000041384 0.000013609 0.000017781 30 6 0.000001274 -0.000000663 0.000011503 31 6 0.000083433 0.000036864 -0.000068367 32 1 0.000072320 0.000016964 0.000044980 33 1 -0.000078240 -0.000102690 -0.000011130 34 1 -0.000123048 -0.000038832 0.000081886 35 1 0.000053479 -0.000219703 0.000067577 36 1 -0.000011116 -0.000004205 0.000022108 37 1 0.000008571 -0.000005313 0.000021389 38 1 -0.000028051 0.000008257 0.000021104 39 1 0.000024624 -0.000006466 -0.000033995 40 1 0.000030907 -0.000023912 -0.000001214 41 1 -0.000016919 0.000001387 0.000033737 42 1 0.000014132 -0.000001965 -0.000006422 43 1 -0.000008883 -0.000002654 0.000001680 44 1 -0.000104804 0.000006372 -0.000135191 45 1 -0.000105200 0.000065780 -0.000005236 46 1 0.000021351 0.000036854 0.000013735 47 1 0.000031949 0.000028457 -0.000003602 48 1 -0.000003979 -0.000018151 -0.000043572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843305 RMS 0.000168486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000663606 RMS 0.000155890 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= 7.48D-07 DEPred=-2.66D-05 R=-2.82D-02 Trust test=-2.82D-02 RLast= 4.81D-02 DXMaxT set to 1.26D-01 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00249 0.00328 0.00628 0.00800 0.00842 Eigenvalues --- 0.01112 0.01204 0.01309 0.01512 0.01668 Eigenvalues --- 0.01699 0.01766 0.01801 0.01926 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 0.02272 0.02300 0.02372 0.02462 Eigenvalues --- 0.02500 0.02540 0.03193 0.04467 0.04536 Eigenvalues --- 0.05034 0.05385 0.05517 0.05606 0.05625 Eigenvalues --- 0.05934 0.06829 0.08255 0.09419 0.12586 Eigenvalues --- 0.15379 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 0.16287 0.16926 Eigenvalues --- 0.18506 0.19239 0.21094 0.21774 0.21973 Eigenvalues --- 0.22428 0.22761 0.23168 0.23515 0.23581 Eigenvalues --- 0.23756 0.24010 0.24557 0.24914 0.24985 Eigenvalues --- 0.24996 0.24998 0.25000 0.25112 0.25691 Eigenvalues --- 0.26794 0.27390 0.29163 0.29966 0.30296 Eigenvalues --- 0.30610 0.33028 0.33235 0.34353 0.34446 Eigenvalues --- 0.34480 0.34578 0.34668 0.34810 0.35278 Eigenvalues --- 0.35359 0.35378 0.35390 0.35425 0.35435 Eigenvalues --- 0.35640 0.35862 0.35894 0.36004 0.36201 Eigenvalues --- 0.38629 0.40906 0.41512 0.41891 0.42323 Eigenvalues --- 0.43000 0.43452 0.44159 0.45338 0.45603 Eigenvalues --- 0.46553 0.46667 0.46856 0.46912 0.47435 Eigenvalues --- 0.47770 0.47847 0.48094 0.49665 0.52343 Eigenvalues --- 0.52509 0.53787 0.54247 0.56005 0.59258 Eigenvalues --- 0.63318 0.64168 1.25716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.44425339D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68111 0.62674 -0.14070 -0.06477 -0.03754 RFO-DIIS coefs: -0.06484 Iteration 1 RMS(Cart)= 0.01123246 RMS(Int)= 0.00002410 Iteration 2 RMS(Cart)= 0.00004306 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27967 -0.00004 -0.00017 -0.00015 -0.00032 3.27935 R2 3.24062 0.00002 -0.00012 0.00021 0.00009 3.24071 R3 2.56143 0.00002 -0.00021 0.00030 0.00010 2.56152 R4 2.54472 -0.00006 0.00036 -0.00042 -0.00005 2.54466 R5 2.65585 -0.00017 0.00047 -0.00076 -0.00030 2.65555 R6 1.84994 0.00011 0.00033 -0.00022 0.00011 1.85005 R7 2.54953 0.00029 -0.00016 0.00038 0.00022 2.54975 R8 2.54112 -0.00024 -0.00009 -0.00014 -0.00023 2.54089 R9 2.72624 -0.00016 0.00033 -0.00064 -0.00030 2.72593 R10 2.49730 0.00008 -0.00001 0.00013 0.00011 2.49741 R11 2.56662 -0.00005 0.00008 -0.00020 -0.00012 2.56650 R12 2.49826 0.00041 0.00006 0.00024 0.00030 2.49856 R13 2.46443 0.00023 0.00011 0.00004 0.00016 2.46459 R14 2.60063 0.00009 0.00003 0.00001 0.00003 2.60067 R15 2.19847 -0.00003 0.00007 -0.00014 -0.00007 2.19840 R16 2.04395 0.00009 -0.00005 0.00017 0.00012 2.04407 R17 2.04212 0.00002 -0.00004 0.00009 0.00005 2.04217 R18 2.93714 -0.00009 -0.00000 -0.00037 -0.00037 2.93677 R19 2.06067 0.00012 0.00003 0.00010 0.00013 2.06080 R20 2.06183 -0.00001 -0.00008 0.00018 0.00010 2.06193 R21 2.95209 0.00066 0.00049 -0.00022 0.00027 2.95236 R22 2.87234 0.00008 -0.00015 0.00027 0.00012 2.87247 R23 2.89701 0.00001 0.00008 -0.00011 -0.00003 2.89699 R24 2.83772 0.00054 0.00010 0.00032 0.00042 2.83814 R25 2.06579 -0.00018 -0.00020 0.00017 -0.00003 2.06576 R26 2.06439 -0.00000 0.00002 -0.00003 -0.00001 2.06438 R27 2.06548 -0.00004 -0.00002 0.00002 0.00000 2.06549 R28 2.06558 0.00004 -0.00003 0.00006 0.00003 2.06560 R29 2.59186 -0.00013 -0.00000 -0.00007 -0.00008 2.59179 R30 2.04286 0.00003 0.00000 0.00002 0.00002 2.04288 R31 2.77178 -0.00004 0.00002 -0.00009 -0.00007 2.77171 R32 2.70034 -0.00004 -0.00009 0.00016 0.00008 2.70042 R33 2.65154 0.00009 0.00008 -0.00012 -0.00004 2.65150 R34 2.65107 0.00012 0.00007 -0.00011 -0.00004 2.65103 R35 2.61910 -0.00012 0.00005 -0.00013 -0.00008 2.61901 R36 2.05118 -0.00000 -0.00004 0.00007 0.00003 2.05121 R37 2.65113 0.00013 0.00003 -0.00004 -0.00001 2.65112 R38 2.05048 0.00002 -0.00003 0.00006 0.00003 2.05051 R39 2.64964 0.00007 0.00006 -0.00008 -0.00002 2.64962 R40 2.62049 -0.00011 0.00004 -0.00009 -0.00006 2.62043 R41 2.05069 0.00004 -0.00002 0.00006 0.00003 2.05072 R42 2.04977 0.00001 -0.00001 0.00002 0.00001 2.04978 R43 2.63570 0.00004 -0.00001 -0.00000 -0.00001 2.63569 R44 2.63940 0.00000 0.00005 -0.00004 0.00002 2.63942 R45 2.62176 0.00009 -0.00008 0.00016 0.00008 2.62184 R46 2.04654 0.00000 0.00003 -0.00007 -0.00003 2.04651 R47 2.62240 0.00002 -0.00004 -0.00001 -0.00006 2.62234 R48 2.63031 0.00000 -0.00000 0.00006 0.00006 2.63037 R49 2.04968 0.00001 0.00000 -0.00002 -0.00002 2.04966 R50 2.62020 -0.00001 0.00004 -0.00008 -0.00005 2.62015 R51 2.05016 0.00000 -0.00002 0.00004 0.00002 2.05018 A1 1.56391 0.00028 0.00003 0.00036 0.00039 1.56430 A2 1.85051 -0.00018 0.00036 -0.00108 -0.00072 1.84979 A3 1.91622 -0.00027 0.00045 -0.00104 -0.00059 1.91563 A4 2.11063 0.00044 -0.00011 0.00133 0.00121 2.11184 A5 2.25190 -0.00018 -0.00032 -0.00016 -0.00049 2.25142 A6 1.78511 0.00056 -0.00071 0.00192 0.00121 1.78632 A7 1.78339 0.00043 -0.00059 0.00158 0.00098 1.78438 A8 1.96117 0.00017 0.00001 0.00026 0.00027 1.96144 A9 2.01220 -0.00064 0.00078 -0.00219 -0.00141 2.01079 A10 2.12074 0.00032 -0.00044 0.00117 0.00073 2.12147 A11 2.15022 0.00031 -0.00034 0.00102 0.00068 2.15090 A12 1.92780 -0.00008 0.00007 -0.00026 -0.00019 1.92761 A13 2.14416 -0.00007 0.00006 -0.00016 -0.00010 2.14406 A14 2.21117 0.00016 -0.00014 0.00045 0.00030 2.21148 A15 1.94287 -0.00023 0.00026 -0.00064 -0.00038 1.94249 A16 1.90356 0.00006 -0.00027 -0.00043 -0.00070 1.90286 A17 1.86457 0.00015 0.00007 0.00095 0.00102 1.86559 A18 1.93602 -0.00007 0.00009 -0.00079 -0.00070 1.93532 A19 1.91703 0.00014 -0.00008 0.00070 0.00062 1.91765 A20 1.89791 -0.00004 -0.00007 0.00029 0.00021 1.89812 A21 1.91548 0.00038 0.00007 0.00071 0.00077 1.91626 A22 1.93001 -0.00004 0.00051 -0.00022 0.00030 1.93031 A23 1.87392 -0.00023 -0.00057 0.00029 -0.00029 1.87363 A24 1.91010 -0.00011 -0.00005 -0.00003 -0.00008 1.91002 A25 1.90380 -0.00046 -0.00054 -0.00054 -0.00108 1.90272 A26 1.93010 0.00045 0.00056 -0.00020 0.00036 1.93046 A27 1.94041 -0.00024 0.00034 -0.00045 -0.00012 1.94029 A28 1.91341 0.00056 0.00053 0.00076 0.00129 1.91470 A29 1.88987 -0.00007 0.00002 -0.00047 -0.00045 1.88943 A30 1.91345 -0.00013 0.00003 -0.00028 -0.00025 1.91320 A31 1.90987 0.00011 -0.00024 0.00003 -0.00022 1.90966 A32 1.89616 -0.00022 -0.00070 0.00043 -0.00026 1.89590 A33 1.92154 -0.00006 0.00030 -0.00064 -0.00033 1.92120 A34 1.92887 -0.00001 -0.00019 0.00030 0.00011 1.92898 A35 1.92822 0.00005 0.00003 0.00013 0.00016 1.92838 A36 1.89753 0.00003 -0.00011 0.00015 0.00004 1.89757 A37 1.89467 0.00000 0.00011 -0.00018 -0.00007 1.89460 A38 1.89222 -0.00001 -0.00014 0.00024 0.00009 1.89231 A39 1.98240 -0.00035 -0.00001 -0.00038 -0.00040 1.98200 A40 2.15463 -0.00010 -0.00009 0.00056 0.00046 2.15509 A41 2.14615 0.00045 0.00013 -0.00018 -0.00006 2.14609 A42 1.92704 -0.00015 0.00006 -0.00033 -0.00027 1.92677 A43 2.10804 0.00008 -0.00014 0.00022 0.00008 2.10812 A44 2.24781 0.00007 0.00011 0.00004 0.00016 2.24796 A45 1.99015 0.00005 -0.00010 0.00012 0.00002 1.99017 A46 2.08404 -0.00004 0.00003 -0.00001 0.00002 2.08406 A47 2.20894 -0.00001 0.00007 -0.00010 -0.00003 2.20891 A48 2.11554 -0.00002 -0.00001 -0.00004 -0.00006 2.11548 A49 2.08969 -0.00004 -0.00001 0.00004 0.00002 2.08971 A50 2.07796 0.00006 0.00002 0.00001 0.00003 2.07799 A51 2.10704 -0.00002 -0.00001 0.00002 0.00001 2.10705 A52 2.09776 0.00004 0.00009 -0.00011 -0.00002 2.09774 A53 2.07822 -0.00001 -0.00008 0.00009 0.00001 2.07823 A54 2.08866 -0.00004 -0.00009 0.00011 0.00002 2.08868 A55 2.10156 -0.00001 -0.00011 0.00015 0.00004 2.10160 A56 2.09292 0.00004 0.00020 -0.00026 -0.00006 2.09286 A57 2.09259 -0.00013 -0.00010 0.00002 -0.00008 2.09251 A58 2.09346 0.00007 -0.00007 0.00023 0.00016 2.09362 A59 2.09713 0.00006 0.00017 -0.00026 -0.00008 2.09705 A60 2.08823 -0.00002 -0.00014 0.00024 0.00010 2.08834 A61 2.09298 0.00003 0.00019 -0.00028 -0.00009 2.09290 A62 2.10196 -0.00002 -0.00005 0.00004 -0.00001 2.10194 A63 2.10730 -0.00004 0.00004 -0.00012 -0.00008 2.10722 A64 2.08245 0.00006 0.00009 0.00000 0.00009 2.08254 A65 2.09340 -0.00002 -0.00013 0.00012 -0.00001 2.09339 A66 2.10006 -0.00007 -0.00029 0.00032 0.00003 2.10009 A67 2.13669 0.00010 0.00027 -0.00032 -0.00005 2.13664 A68 2.04584 -0.00003 -0.00004 0.00002 -0.00002 2.04582 A69 2.09370 0.00003 -0.00001 0.00001 -0.00000 2.09370 A70 2.08778 -0.00005 0.00013 -0.00027 -0.00014 2.08764 A71 2.10168 0.00003 -0.00011 0.00026 0.00015 2.10183 A72 2.07027 0.00003 -0.00015 0.00020 0.00005 2.07032 A73 2.07696 0.00001 0.00004 -0.00010 -0.00007 2.07689 A74 2.13595 -0.00004 0.00012 -0.00010 0.00002 2.13597 A75 2.06314 0.00001 -0.00009 0.00005 -0.00004 2.06309 A76 2.10069 -0.00002 0.00020 -0.00022 -0.00002 2.10067 A77 2.11936 0.00001 -0.00011 0.00017 0.00006 2.11942 A78 2.08241 0.00001 0.00003 0.00000 0.00003 2.08245 A79 2.11915 0.00000 -0.00012 0.00016 0.00004 2.11919 A80 2.08162 -0.00001 0.00009 -0.00016 -0.00007 2.08154 A81 2.08332 -0.00002 0.00006 -0.00012 -0.00006 2.08326 A82 2.05450 -0.00001 -0.00007 0.00011 0.00004 2.05454 A83 2.14533 0.00003 -0.00001 0.00002 0.00001 2.14534 A84 3.13559 0.00053 0.00416 0.00499 0.00915 3.14474 A85 3.14262 -0.00005 -0.00129 0.00123 -0.00006 3.14256 D1 0.00027 0.00005 -0.00183 0.00447 0.00264 0.00291 D2 3.13762 0.00004 -0.00181 0.00344 0.00163 3.13926 D3 0.00774 -0.00003 0.00196 -0.00435 -0.00239 0.00535 D4 -3.10998 -0.00002 0.00056 -0.00161 -0.00104 -3.11103 D5 1.27905 0.00021 0.00379 -0.00168 0.00211 1.28116 D6 -0.82990 0.00012 0.00349 -0.00197 0.00152 -0.82838 D7 -2.93702 -0.00026 0.00286 -0.00178 0.00108 -2.93594 D8 0.00932 -0.00001 0.00030 -0.00091 -0.00061 0.00871 D9 3.05851 -0.00001 0.00030 0.00047 0.00078 3.05930 D10 -0.01090 0.00001 -0.00043 0.00112 0.00069 -0.01021 D11 3.14083 -0.00001 0.00047 -0.00099 -0.00053 3.14031 D12 -3.05043 -0.00003 -0.00047 -0.00050 -0.00097 -3.05140 D13 0.10130 -0.00006 0.00043 -0.00262 -0.00218 0.09912 D14 -1.56000 -0.00011 0.00071 -0.00059 0.00012 -1.55988 D15 2.58133 0.00009 0.00061 0.00113 0.00174 2.58307 D16 0.53284 0.00002 0.00080 0.00050 0.00129 0.53414 D17 1.46960 -0.00010 0.00077 0.00106 0.00184 1.47144 D18 -0.67225 0.00010 0.00067 0.00278 0.00345 -0.66880 D19 -2.72074 0.00003 0.00086 0.00215 0.00301 -2.71773 D20 -0.00509 0.00001 -0.00008 0.00045 0.00037 -0.00472 D21 3.12909 -0.00001 -0.00000 0.00001 0.00001 3.12910 D22 -0.00112 -0.00001 -0.00016 0.00018 0.00002 -0.00110 D23 -3.13516 0.00001 -0.00024 0.00063 0.00039 -3.13477 D24 0.00712 -0.00000 0.00034 -0.00076 -0.00042 0.00670 D25 3.13809 0.00003 -0.00060 0.00145 0.00085 3.13894 D26 -0.00828 -0.00006 0.00116 -0.00328 -0.00212 -0.01040 D27 3.13753 -0.00004 0.00115 -0.00226 -0.00111 3.13641 D28 0.01461 0.00004 0.00040 -0.00018 0.00022 0.01482 D29 -3.13795 0.00003 -0.00014 0.00079 0.00065 -3.13730 D30 0.93475 -0.00002 0.00141 0.00582 0.00723 0.94198 D31 3.05569 0.00010 0.00205 0.00598 0.00804 3.06372 D32 -1.11379 0.00030 0.00238 0.00538 0.00776 -1.10603 D33 3.05783 -0.00016 0.00131 0.00428 0.00559 3.06342 D34 -1.10442 -0.00003 0.00195 0.00444 0.00639 -1.09802 D35 1.00930 0.00017 0.00228 0.00384 0.00612 1.01541 D36 -1.12674 -0.00016 0.00122 0.00459 0.00581 -1.12093 D37 0.99420 -0.00004 0.00186 0.00475 0.00662 1.00082 D38 3.10791 0.00017 0.00219 0.00415 0.00634 3.11425 D39 -1.04487 0.00014 0.00219 0.00074 0.00293 -1.04194 D40 1.07364 0.00019 0.00280 0.00060 0.00340 1.07704 D41 3.13969 0.00020 0.00227 0.00128 0.00356 -3.13994 D42 3.12616 -0.00023 0.00182 0.00002 0.00183 3.12799 D43 -1.03851 -0.00018 0.00242 -0.00012 0.00230 -1.03621 D44 1.02754 -0.00017 0.00190 0.00056 0.00246 1.03000 D45 1.02846 0.00012 0.00216 0.00083 0.00299 1.03145 D46 -3.13622 0.00017 0.00277 0.00070 0.00347 -3.13275 D47 -1.07017 0.00018 0.00225 0.00137 0.00362 -1.06655 D48 -0.04266 0.00015 0.00819 -0.00039 0.00779 -0.03487 D49 3.13705 0.00025 0.00994 -0.00093 0.00901 -3.13712 D50 2.03199 0.00022 0.00765 0.00031 0.00796 2.03995 D51 -1.07149 0.00032 0.00941 -0.00022 0.00918 -1.06230 D52 -2.14973 0.00007 0.00759 -0.00019 0.00740 -2.14233 D53 1.02998 0.00018 0.00935 -0.00073 0.00862 1.03860 D54 1.00559 0.00020 0.00084 -0.00111 -0.00026 1.00533 D55 3.10208 0.00020 0.00078 -0.00114 -0.00035 3.10172 D56 -1.08692 0.00021 0.00050 -0.00056 -0.00006 -1.08698 D57 -1.11290 -0.00025 -0.00006 -0.00158 -0.00164 -1.11453 D58 0.98359 -0.00026 -0.00012 -0.00161 -0.00173 0.98186 D59 3.07778 -0.00025 -0.00040 -0.00103 -0.00144 3.07634 D60 3.09234 0.00004 0.00092 -0.00196 -0.00103 3.09131 D61 -1.09436 0.00003 0.00086 -0.00199 -0.00112 -1.09548 D62 0.99983 0.00004 0.00058 -0.00141 -0.00083 0.99900 D63 2.35389 -0.00000 0.00097 -0.00536 -0.00439 2.34950 D64 -0.79233 -0.00002 0.00100 -0.00649 -0.00550 -0.79783 D65 -1.79463 -0.00003 0.00175 -0.00562 -0.00387 -1.79850 D66 1.34233 -0.00005 0.00177 -0.00674 -0.00497 1.33736 D67 0.29175 -0.00011 0.00105 -0.00548 -0.00444 0.28731 D68 -2.85448 -0.00013 0.00107 -0.00661 -0.00554 -2.86002 D69 -0.01410 0.00001 -0.00176 0.00353 0.00177 -0.01233 D70 3.13938 0.00001 -0.00117 0.00247 0.00130 3.14068 D71 3.10118 -0.00001 -0.00023 0.00051 0.00028 3.10146 D72 -0.02852 -0.00000 0.00036 -0.00055 -0.00019 -0.02871 D73 2.85095 -0.00000 0.00050 -0.00090 -0.00041 2.85054 D74 -0.28833 -0.00000 0.00061 -0.00109 -0.00049 -0.28882 D75 -0.30311 -0.00001 -0.00012 0.00021 0.00009 -0.30303 D76 2.84079 -0.00001 -0.00001 0.00002 0.00001 2.84080 D77 3.13344 -0.00000 0.00027 -0.00038 -0.00011 3.13332 D78 -0.02798 -0.00000 0.00043 -0.00065 -0.00022 -0.02820 D79 -0.01045 -0.00000 0.00016 -0.00019 -0.00003 -0.01049 D80 3.11132 -0.00000 0.00032 -0.00046 -0.00014 3.11118 D81 -3.13678 0.00000 -0.00025 0.00035 0.00010 -3.13668 D82 -0.00419 -0.00000 -0.00030 0.00031 0.00001 -0.00418 D83 0.00707 0.00000 -0.00014 0.00017 0.00003 0.00710 D84 3.13966 -0.00000 -0.00019 0.00012 -0.00007 3.13959 D85 0.00681 -0.00000 -0.00004 0.00003 -0.00001 0.00680 D86 3.13821 0.00000 0.00001 0.00000 0.00001 3.13822 D87 -3.11518 0.00000 -0.00020 0.00030 0.00010 -3.11508 D88 0.01622 0.00000 -0.00016 0.00027 0.00012 0.01633 D89 3.13788 0.00001 -0.00012 0.00025 0.00013 3.13801 D90 0.00030 0.00000 -0.00010 0.00015 0.00005 0.00035 D91 0.00643 0.00001 -0.00017 0.00028 0.00011 0.00654 D92 -3.13115 -0.00000 -0.00014 0.00018 0.00004 -3.13111 D93 -3.14120 -0.00001 0.00014 -0.00027 -0.00013 -3.14134 D94 0.00421 -0.00000 0.00018 -0.00025 -0.00007 0.00414 D95 -0.00363 -0.00000 0.00011 -0.00017 -0.00006 -0.00369 D96 -3.14140 0.00000 0.00015 -0.00016 -0.00000 -3.14140 D97 -0.00012 0.00000 0.00001 0.00001 0.00002 -0.00010 D98 -3.13265 0.00001 0.00006 0.00006 0.00012 -3.13254 D99 3.13763 -0.00000 -0.00003 -0.00000 -0.00004 3.13759 D100 0.00510 0.00000 0.00001 0.00004 0.00006 0.00515 D101 -3.10294 -0.00001 0.00059 -0.00093 -0.00034 -3.10328 D102 0.03246 0.00004 0.00134 -0.00110 0.00024 0.03270 D103 0.00247 -0.00010 -0.00107 -0.00043 -0.00149 0.00098 D104 3.13787 -0.00005 -0.00032 -0.00060 -0.00092 3.13695 D105 -0.02962 0.00013 0.00125 -0.00018 0.00107 -0.02855 D106 3.10208 -0.00002 -0.00074 0.00093 0.00019 3.10228 D107 -3.13421 0.00023 0.00296 -0.00070 0.00225 -3.13196 D108 -0.00251 0.00008 0.00097 0.00040 0.00137 -0.00113 D109 3.13870 0.00004 0.00034 0.00019 0.00053 3.13923 D110 -0.00074 0.00005 0.00039 0.00029 0.00068 -0.00006 D111 0.00335 -0.00001 -0.00041 0.00036 -0.00005 0.00330 D112 -3.13609 0.00000 -0.00036 0.00046 0.00010 -3.13599 D113 -3.14054 0.00004 0.00049 0.00001 0.00050 -3.14004 D114 0.00095 -0.00001 -0.00010 0.00010 0.00000 0.00096 D115 -0.00110 0.00003 0.00045 -0.00010 0.00035 -0.00075 D116 3.14039 -0.00002 -0.00014 -0.00000 -0.00014 3.14025 D117 0.00111 -0.00005 -0.00056 0.00006 -0.00050 0.00061 D118 -3.14128 -0.00007 -0.00106 0.00037 -0.00069 3.14122 D119 -3.14038 -0.00000 0.00004 -0.00004 -0.00000 -3.14038 D120 0.00041 -0.00003 -0.00047 0.00028 -0.00019 0.00023 D121 3.13257 -0.00015 -0.00211 0.00087 -0.00124 3.13133 D122 0.00072 -0.00001 -0.00015 -0.00022 -0.00037 0.00034 D123 -0.00824 -0.00013 -0.00162 0.00056 -0.00106 -0.00930 D124 -3.14010 0.00002 0.00034 -0.00053 -0.00019 -3.14029 Item Value Threshold Converged? Maximum Force 0.000664 0.000002 NO RMS Force 0.000156 0.000001 NO Maximum Displacement 0.052152 0.000006 NO RMS Displacement 0.011237 0.000004 NO Predicted change in Energy=-1.696159D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.000414 7.969540 6.700636 2 9 0 -2.015213 10.799350 2.825390 3 9 0 2.460591 9.477406 0.052587 4 8 0 1.046685 8.392212 4.505088 5 7 0 1.086090 11.154801 5.099020 6 7 0 2.106997 10.869238 5.933723 7 7 0 2.712898 12.474247 4.458291 8 7 0 -0.529649 7.364217 6.475666 9 7 0 3.822734 4.281271 11.913661 10 6 0 3.054908 11.687426 5.511128 11 6 0 1.465238 12.103845 4.225259 12 6 0 -0.143911 10.402616 5.145151 13 6 0 -0.085888 9.167561 4.203659 14 6 0 -1.390111 8.324001 4.371754 15 6 0 -1.383142 7.103106 3.444653 16 6 0 -1.521210 7.873124 5.798344 17 6 0 -2.204712 7.285027 8.056815 18 6 0 -0.889300 7.032440 7.761954 19 6 0 3.020670 4.750744 11.213907 20 6 0 0.111996 6.451490 8.662615 21 6 0 -0.091080 6.417711 10.050546 22 6 0 0.857448 5.857529 10.891539 23 6 0 2.037533 5.325501 10.350692 24 6 0 2.256194 5.360844 8.966178 25 6 0 1.298103 5.920329 8.134371 26 6 0 0.060863 9.645462 2.768177 27 6 0 1.201014 9.323948 2.031969 28 6 0 1.347854 9.802165 0.737874 29 6 0 0.392237 10.602915 0.128562 30 6 0 -0.750670 10.930030 0.852598 31 6 0 -0.895432 10.450924 2.145638 32 1 0 4.026340 11.721306 5.985675 33 1 0 0.809005 12.490724 3.458751 34 1 0 0.847445 7.941395 5.350970 35 1 0 -2.243990 8.961191 4.127088 36 1 0 -2.743582 7.087355 8.972895 37 1 0 -0.989214 6.848837 10.481466 38 1 0 0.696601 5.836912 11.964439 39 1 0 3.170325 4.948022 8.551941 40 1 0 1.458637 5.942548 7.061851 41 1 0 1.969517 8.705228 2.478520 42 1 0 0.541318 10.959775 -0.884777 43 1 0 -1.530662 11.552760 0.427335 44 1 0 -0.972155 11.058669 4.875228 45 1 0 -0.277226 10.075986 6.177672 46 1 0 -0.505353 6.484645 3.645602 47 1 0 -2.280819 6.499115 3.599694 48 1 0 -1.354863 7.417531 2.398163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898569 0.000000 3 F 8.734574 5.428517 0.000000 4 O 4.623645 4.241570 4.795992 0.000000 5 N 5.423152 3.861841 5.492667 2.825988 0.000000 6 N 5.923010 5.163258 6.053923 3.049740 1.349270 7 N 7.613306 5.275100 5.334318 4.409248 2.190428 8 N 2.553763 5.227959 7.393447 2.724845 4.344456 9 N 9.345282 12.616008 13.020766 8.915899 10.058528 10 C 7.204480 5.805859 5.918875 3.987921 2.080810 11 C 6.569781 3.971760 5.029921 3.745626 1.344580 12 C 4.061896 3.006736 5.794278 2.422586 1.442502 13 C 4.020524 2.878308 4.879749 1.405256 2.474738 14 C 2.853491 2.984853 5.900292 2.441393 3.830655 15 C 3.737339 3.800688 5.649575 2.947944 5.024965 16 C 1.735359 4.200630 7.172321 2.921651 4.249291 17 C 1.714912 6.305092 9.520465 4.940872 5.878187 18 C 2.541919 6.310860 8.754083 4.025444 5.290297 19 C 8.184358 11.502738 12.133841 7.884489 9.063465 20 C 3.980066 7.583014 9.423622 4.682422 5.980736 21 C 4.700456 8.666252 10.762525 5.995437 6.952939 22 C 6.075143 9.886179 11.539344 6.873659 7.852812 23 C 6.759790 10.149776 11.111628 6.675147 7.903547 24 C 6.290461 9.248327 9.820385 5.527516 7.063568 25 C 4.973139 7.935251 8.906145 4.398309 6.054586 26 C 5.257791 2.375884 3.627860 2.357825 2.960071 27 C 6.425174 3.626355 2.351178 2.647312 3.573798 28 C 7.603977 4.081951 1.346578 4.033679 4.573591 29 C 7.850917 3.620398 2.355978 4.946664 5.048907 30 C 6.930035 2.346925 3.614185 4.797049 4.632095 31 C 5.597877 1.355498 4.073265 3.684714 3.625512 32 H 7.997636 6.880245 6.533621 4.706734 3.122844 33 H 6.742596 3.352327 4.838365 4.236639 2.133530 34 H 4.077794 4.768781 5.747559 0.979005 3.232091 35 H 2.859842 2.263975 6.245087 3.360827 4.104388 36 H 2.450994 7.218119 10.600361 6.002505 6.798339 37 H 4.426688 8.676100 11.294779 6.499537 7.198537 38 H 6.776698 10.747183 12.580027 7.892657 8.692849 39 H 7.115822 9.691297 9.657021 5.722702 7.402081 40 H 4.911446 7.321459 7.913843 3.564771 5.582032 41 H 6.562599 4.514836 2.592791 2.248683 3.694303 42 H 8.889537 4.508540 2.599938 5.991529 6.011708 43 H 7.372513 2.559900 4.514159 5.767135 5.369395 44 H 4.121731 2.314531 6.127154 3.364924 2.072606 45 H 3.482292 3.844691 6.735771 2.717604 2.045962 46 H 4.214673 4.644256 5.537436 2.605062 5.143488 47 H 3.506538 4.377455 6.628208 3.933933 5.937968 48 H 4.639377 3.472072 4.929756 3.340144 5.217285 6 7 8 9 10 6 N 0.000000 7 N 2.262757 0.000000 8 N 4.419364 6.379367 0.000000 9 N 9.061166 11.132796 7.617059 0.000000 10 C 1.321572 1.358132 5.698204 9.820037 0.000000 11 C 2.203398 1.322179 5.613197 11.218823 2.086604 12 C 2.430261 3.595106 3.339301 9.950772 3.466572 13 C 3.270714 4.339609 2.934449 9.929617 4.233650 14 C 4.598668 5.836669 2.467393 10.019869 5.689376 15 C 5.706163 6.830385 3.159695 10.333828 6.706907 16 C 4.707326 6.394822 1.304203 8.880104 5.964248 17 C 5.995409 8.003766 2.304808 7.760665 7.316096 18 C 5.200120 7.314594 1.376213 6.856301 6.503222 19 C 8.133334 10.265748 6.471935 1.163343 8.980002 20 C 5.562677 7.791959 2.455101 5.389688 6.782893 21 C 6.449486 8.707309 3.723974 4.832548 7.633705 22 C 7.159507 9.413306 4.867657 3.510305 8.231972 23 C 7.088545 9.288761 5.075689 2.592340 8.057949 24 C 6.289710 8.433868 4.239938 3.508159 7.252652 25 C 5.476209 7.646506 2.859510 4.831491 6.574738 26 C 3.962950 4.229869 4.392979 11.250160 4.545074 27 C 4.293298 4.254082 5.155791 11.399554 4.596466 28 C 5.358338 4.779630 6.510827 12.708403 5.408530 29 C 6.058979 5.256796 7.185038 13.806522 6.102294 30 C 5.829904 5.232774 6.662039 13.691937 6.062835 31 C 4.851717 4.739435 5.330169 12.479583 5.334852 32 H 2.100617 2.150570 6.323081 9.515072 1.081676 33 H 3.231020 2.150386 6.097118 12.164012 3.146684 34 H 3.240114 4.982323 1.869348 8.081941 4.351011 35 H 5.082879 6.084570 3.317395 10.924171 6.117699 36 H 6.860563 8.897945 3.348776 7.722611 8.171106 37 H 6.814111 9.034905 4.064879 5.639009 8.029392 38 H 7.980166 10.220662 5.827776 3.492177 9.024154 39 H 6.560985 8.579701 4.882492 3.488747 7.394554 40 H 5.095617 7.142464 2.513570 5.647023 6.160881 41 H 4.079248 4.321761 4.901155 10.584314 4.389566 42 H 6.996534 5.963033 8.261425 14.804396 6.910515 43 H 6.634763 5.924993 7.424839 14.610581 6.847667 44 H 3.261514 3.969548 4.050456 10.884100 4.125160 45 H 2.524536 4.201043 2.739746 9.126333 3.760869 46 H 5.593257 6.847841 2.963697 9.588951 6.574540 47 H 6.618050 7.834321 3.476523 10.549608 7.683888 48 H 6.033153 6.808904 4.160511 11.277781 6.882487 11 12 13 14 15 11 C 0.000000 12 C 2.515898 0.000000 13 C 3.320877 1.554071 0.000000 14 C 4.739378 2.543973 1.562321 0.000000 15 C 5.807754 3.913330 2.553612 1.533020 0.000000 16 C 5.412252 2.953294 2.505741 1.501878 2.480293 17 C 7.167313 4.737516 4.783322 3.914425 4.688296 18 C 6.615982 4.331437 4.226781 3.662294 4.346029 19 C 10.262976 8.876263 8.848873 8.890344 9.235176 20 C 7.312353 5.296172 5.224795 4.916717 5.466915 21 C 8.287836 6.320218 6.461253 6.129445 6.765871 22 C 9.155609 7.394695 7.521565 7.324111 7.875774 23 C 9.153929 7.591670 7.553566 7.515813 7.909126 24 C 8.280700 6.766108 6.531312 6.571497 6.838675 25 C 7.317443 5.577252 5.283034 5.211662 5.530054 26 C 3.184180 2.503042 1.520044 2.534372 3.001058 27 C 3.550797 3.558686 2.529191 3.631585 3.688587 28 C 4.180115 4.691481 3.803945 4.783983 4.697862 29 C 4.492999 5.049132 4.346867 5.135649 5.137810 30 C 4.202728 4.367188 3.844195 4.425463 4.665203 31 C 3.553834 3.092604 2.556919 3.118349 3.623974 32 H 3.131237 4.453809 5.158257 6.594267 7.552950 33 H 1.080672 2.848191 3.521241 4.799090 5.816540 34 H 4.356017 2.661345 1.921176 2.472227 3.051605 35 H 4.862538 2.743080 2.169299 1.093153 2.158532 36 H 8.088225 5.692176 5.842620 4.952946 5.693198 37 H 8.531094 6.466849 6.753024 6.298048 7.052416 38 H 9.988001 8.249533 8.481463 8.257654 8.860888 39 H 8.534243 7.234844 6.878589 7.047608 7.173760 40 H 6.782911 5.112152 4.577720 4.585117 4.744125 41 H 3.854347 3.802450 2.722966 3.875147 3.839340 42 H 5.317423 6.094260 5.431169 6.189414 6.109125 43 H 4.868607 5.050119 4.694376 5.099321 5.378233 44 H 2.730520 1.090529 2.193802 2.811865 4.226339 45 H 3.310636 1.091128 2.181416 2.751237 4.186939 46 H 5.982862 4.210675 2.772258 2.166407 1.092423 47 H 6.770323 4.710852 3.507577 2.172474 1.093008 48 H 5.766522 4.233565 2.816507 2.172093 1.093071 16 17 18 19 20 16 C 0.000000 17 C 2.431816 0.000000 18 C 2.227515 1.371514 0.000000 19 C 7.726983 6.610177 5.692977 0.000000 20 C 3.590606 2.535530 1.466726 4.226348 0.000000 21 C 4.716431 3.032266 2.500539 3.716878 1.403116 22 C 5.971706 4.410242 3.771717 2.451209 2.424169 23 C 6.314975 5.205599 4.263984 1.429001 2.797348 24 C 5.533128 4.942581 3.760123 2.451313 2.424716 25 C 4.149574 3.760071 2.481979 3.717352 1.402863 26 C 3.850461 6.218857 5.715637 10.200445 6.704362 27 C 4.868364 7.214911 6.515608 10.417933 7.307697 28 C 6.128709 8.516080 7.874893 11.749997 8.692288 29 C 6.577193 8.978292 8.524043 12.807867 9.494362 30 C 5.865049 8.203721 7.934080 12.639751 9.044217 31 C 4.514301 6.832214 6.574883 11.404448 7.712417 32 H 6.754177 7.924406 7.021691 8.771232 7.089362 33 H 5.676780 7.571260 7.155045 11.177711 8.002398 34 H 2.411499 4.131353 3.107302 7.019772 3.705090 35 H 2.121178 4.272450 4.332149 9.780977 5.693880 36 H 3.491332 1.081044 2.215344 6.611240 2.941925 37 H 4.823257 2.747112 2.727533 4.584500 2.163046 38 H 6.861893 5.077812 4.648145 2.672893 3.409034 39 H 6.176489 5.881987 4.631354 2.673458 3.409698 40 H 3.768695 4.026454 2.681570 4.593465 2.152884 41 H 4.888640 7.110453 6.235843 9.646236 6.839060 42 H 7.644969 10.049704 9.603989 13.823076 10.567007 43 H 6.510572 8.767945 8.639518 13.540022 9.825533 44 H 3.361741 5.087443 4.954853 9.793438 6.061830 45 H 2.558122 3.877607 3.485363 8.037287 4.411735 46 H 2.755746 4.794501 4.170354 8.527514 5.054961 47 H 2.701660 4.526520 4.420992 9.441336 5.600089 48 H 3.434598 5.723648 5.397712 10.196783 6.506017 21 22 23 24 25 21 C 0.000000 22 C 1.385922 0.000000 23 C 2.411225 1.402915 0.000000 24 C 2.793299 2.431091 1.402120 0.000000 25 C 2.418459 2.792865 2.410945 1.386673 0.000000 26 C 7.967080 8.998444 8.947839 7.848098 6.648566 27 C 8.626314 9.519773 9.267604 8.056230 6.988087 28 C 10.012538 10.904016 10.626497 9.394434 8.353400 29 C 10.779392 11.771864 11.621104 10.443041 9.318808 30 C 10.266368 11.362070 11.375351 10.290152 9.072971 31 C 8.910744 10.033078 10.109163 9.075320 7.823223 32 H 7.848849 8.276065 7.994689 7.243776 6.761028 33 H 9.007963 9.962328 10.017413 9.124763 8.079031 34 H 5.028762 5.919502 5.766839 4.659780 3.469167 35 H 6.796445 8.062843 8.383492 7.525353 6.152364 36 H 2.940326 4.261582 5.278401 5.289484 4.289556 37 H 1.085452 2.135653 3.390996 3.878517 3.406288 38 H 2.149595 1.085086 2.159588 3.412996 3.877909 39 H 3.878475 3.413257 2.158984 1.085196 2.150572 40 H 3.399956 3.877521 3.395931 2.144980 1.084696 41 H 8.174006 8.951256 8.567280 7.304574 6.339962 42 H 11.857975 12.838009 12.657784 11.459937 10.359237 43 H 11.002150 12.150650 12.246787 11.206781 9.956134 44 H 7.007046 8.160595 8.479867 7.721614 6.494508 45 H 5.330739 6.426773 6.733448 6.035441 4.855906 46 H 6.418676 7.399601 7.264167 6.098983 4.870314 47 H 6.812861 7.964381 8.099476 7.118939 5.805771 48 H 7.820214 8.914334 8.895373 7.772291 6.494916 26 27 28 29 30 26 C 0.000000 27 C 1.394747 0.000000 28 C 2.408948 1.387421 0.000000 29 C 2.827382 2.431633 1.387684 0.000000 30 C 2.445024 2.789173 2.385171 1.391930 0.000000 31 C 1.396719 2.382873 2.726723 2.397871 1.386524 32 H 5.512388 5.418633 6.196515 6.983071 7.056516 33 H 3.021940 3.495404 3.862884 3.850672 3.414730 34 H 3.192707 3.612787 4.999353 5.879154 5.632163 35 H 2.761741 4.048354 5.009526 5.062920 4.102269 36 H 7.273744 8.290876 9.587784 10.020715 9.202014 37 H 8.271553 9.072886 10.446129 11.098834 10.460790 38 H 9.973989 10.538871 11.924056 12.763048 12.308836 39 H 8.073823 8.095489 9.377832 10.518978 10.508972 40 H 5.839604 6.066295 7.409561 8.421800 8.265036 41 H 2.147301 1.082967 2.149321 3.407540 3.872051 42 H 3.911819 3.408598 2.150246 1.084634 2.165316 43 H 3.413250 3.873566 3.383322 2.165412 1.084910 44 H 2.739333 3.976939 4.907030 4.959851 4.030776 45 H 3.453159 4.465154 5.683947 6.108810 5.413866 46 H 3.328850 3.684717 4.784892 5.489571 5.255711 47 H 4.009289 4.749800 5.680441 6.002929 5.433313 48 H 2.665496 3.209522 3.968339 4.283704 3.884774 31 32 33 34 35 31 C 0.000000 32 H 6.370525 0.000000 33 H 2.964819 4.162763 0.000000 34 H 4.428263 4.979553 4.927309 0.000000 35 H 2.822066 7.098564 4.714345 3.477763 0.000000 36 H 7.832030 8.730912 8.498415 5.171382 5.219454 37 H 9.081291 8.313174 9.186022 5.557786 6.812827 38 H 10.965060 9.025456 10.799657 6.941871 8.934890 39 H 9.372995 7.293549 9.402594 4.960067 8.062236 40 H 7.073630 6.414460 7.502197 2.701121 5.606646 41 H 3.371379 5.062350 4.078924 3.177020 4.531769 42 H 3.392137 7.741345 4.613209 6.934615 6.072156 43 H 2.137785 7.861541 3.942499 6.552826 4.573099 44 H 2.797482 5.163054 2.688814 3.640697 2.564506 45 H 4.096347 4.611357 3.795180 2.550450 3.052183 46 H 4.258336 7.309910 6.151051 2.619248 3.063979 47 H 4.432874 8.529034 6.742867 3.864346 2.518198 48 H 3.078363 7.768530 5.616445 3.720707 2.482461 36 37 38 39 40 36 H 0.000000 37 H 2.326044 0.000000 38 H 4.727346 2.462758 0.000000 39 H 6.303034 4.963661 4.307503 0.000000 40 H 4.756187 4.301988 4.962583 2.477767 0.000000 41 H 8.185824 8.731977 9.991507 7.241891 5.375902 42 H 11.088729 12.183342 13.833662 11.493672 9.442613 43 H 9.717901 11.113307 13.066613 11.477415 9.188426 44 H 5.974961 7.010911 8.961496 8.247325 6.071636 45 H 4.777876 5.426238 7.239113 6.619575 4.569496 46 H 5.809731 6.862637 8.430142 6.320125 3.977672 47 H 5.425077 7.010658 8.903511 7.526328 5.126385 48 H 6.727901 8.111528 9.910625 8.027751 5.642813 41 42 43 44 45 41 H 0.000000 42 H 4.293542 0.000000 43 H 4.956516 2.523167 0.000000 44 H 4.465012 5.956345 4.509968 0.000000 45 H 4.539885 7.164446 6.067812 1.773401 0.000000 46 H 3.523925 6.453421 6.090508 4.759368 4.400130 47 H 4.918263 6.926213 6.013811 4.912140 4.842970 48 H 3.565967 5.188516 4.584232 4.420430 4.744825 46 47 48 46 H 0.000000 47 H 1.776118 0.000000 48 H 1.774274 1.773290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326012 0.0738514 0.0661732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0768999947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0224890541 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.009812 0.001962 -0.001703 Rot= 1.000000 -0.000041 -0.000101 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 7. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2990 2518. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 7. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2415 609. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406104 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 0.000113996 0.000169390 0.000103240 2 9 -0.000005518 0.000044162 0.000023373 3 9 -0.000042854 0.000018875 0.000034401 4 8 0.000033929 0.000027633 -0.000023105 5 7 0.000031767 -0.000135659 0.000028064 6 7 -0.000021385 0.000036093 -0.000101641 7 7 -0.000058657 -0.000007061 0.000044010 8 7 0.000143958 -0.000029102 0.000037969 9 7 -0.000024922 0.000025957 0.000138200 10 6 0.000117363 0.000010282 0.000034809 11 6 -0.000001371 0.000111132 -0.000040747 12 6 -0.000025938 0.000183874 0.000057419 13 6 0.000149379 -0.000098421 0.000098247 14 6 -0.000135138 -0.000047914 -0.000013575 15 6 0.000001843 -0.000011198 -0.000046211 16 6 -0.000234397 -0.000132235 -0.000012933 17 6 -0.000058497 -0.000161336 0.000012788 18 6 -0.000045116 0.000151724 -0.000036926 19 6 0.000050480 -0.000047823 -0.000306126 20 6 -0.000050850 0.000029714 0.000009602 21 6 -0.000029632 0.000004802 0.000136843 22 6 -0.000126973 0.000062711 0.000031008 23 6 -0.000011091 0.000022636 0.000119546 24 6 0.000044386 -0.000009722 -0.000089964 25 6 0.000122370 -0.000060734 -0.000034819 26 6 -0.000000520 0.000049176 -0.000001463 27 6 -0.000010567 0.000007811 0.000012569 28 6 0.000123593 -0.000046955 -0.000098447 29 6 -0.000073131 0.000043859 0.000052320 30 6 -0.000008053 0.000014938 -0.000014251 31 6 0.000042593 -0.000069347 -0.000074316 32 1 0.000001261 -0.000001552 0.000013394 33 1 -0.000005559 -0.000031731 0.000008731 34 1 0.000006961 -0.000011440 -0.000038971 35 1 0.000006683 -0.000111852 0.000020008 36 1 -0.000022541 -0.000027047 0.000001193 37 1 0.000011703 -0.000012810 0.000012614 38 1 -0.000036644 0.000013198 0.000010459 39 1 0.000017555 -0.000002789 -0.000032001 40 1 0.000025093 -0.000000290 -0.000003593 41 1 -0.000000465 -0.000003837 0.000012719 42 1 0.000007439 -0.000000282 -0.000010678 43 1 0.000002658 -0.000001984 0.000000126 44 1 -0.000009694 -0.000046409 0.000000284 45 1 -0.000056619 0.000040553 -0.000037662 46 1 0.000001979 0.000000807 -0.000001114 47 1 0.000035452 0.000039125 -0.000002611 48 1 0.000003691 0.000001077 -0.000032781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306126 RMS 0.000068531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000281766 RMS 0.000043867 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= -1.58D-05 DEPred=-1.70D-05 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 3.53D-02 DXNew= 2.1213D-01 1.0589D-01 Trust test= 9.30D-01 RLast= 3.53D-02 DXMaxT set to 1.26D-01 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00240 0.00328 0.00479 0.00765 0.00838 Eigenvalues --- 0.01133 0.01204 0.01299 0.01511 0.01666 Eigenvalues --- 0.01695 0.01801 0.01813 0.01995 0.02044 Eigenvalues --- 0.02067 0.02127 0.02134 0.02138 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 --- 0.02257 0.02297 0.02369 0.02428 0.02490 Eigenvalues --- 0.02540 0.02732 0.03635 0.04526 0.04830 Eigenvalues --- 0.05048 0.05432 0.05551 0.05610 0.05633 Eigenvalues --- 0.05931 0.06834 0.08263 0.09406 0.12561 Eigenvalues --- 0.15631 0.15948 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16021 0.16083 0.16342 0.17412 Eigenvalues --- 0.18645 0.19274 0.20942 0.21796 0.22016 Eigenvalues --- 0.22422 0.22861 0.23203 0.23530 0.23681 Eigenvalues --- 0.23931 0.24158 0.24563 0.24891 0.24989 Eigenvalues --- 0.24995 0.24999 0.25030 0.25365 0.25872 Eigenvalues --- 0.26634 0.28049 0.29143 0.30054 0.30334 Eigenvalues --- 0.30583 0.32454 0.33379 0.34440 0.34450 Eigenvalues --- 0.34551 0.34588 0.34736 0.34925 0.35283 Eigenvalues --- 0.35359 0.35370 0.35392 0.35424 0.35440 Eigenvalues --- 0.35641 0.35879 0.35900 0.36029 0.36151 Eigenvalues --- 0.39232 0.41050 0.41509 0.41906 0.42328 Eigenvalues --- 0.43004 0.43459 0.44582 0.45356 0.46335 Eigenvalues --- 0.46555 0.46681 0.46854 0.46918 0.47472 Eigenvalues --- 0.47774 0.47860 0.48358 0.49692 0.52262 Eigenvalues --- 0.52688 0.53742 0.54276 0.56098 0.59531 Eigenvalues --- 0.64010 0.64396 1.26005 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-8.53864872D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30125 -0.05014 0.07884 -0.15825 -0.09095 RFO-DIIS coefs: -0.00309 -0.07765 Iteration 1 RMS(Cart)= 0.00552352 RMS(Int)= 0.00000889 Iteration 2 RMS(Cart)= 0.00001208 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27935 0.00001 -0.00057 0.00024 -0.00032 3.27903 R2 3.24071 -0.00002 0.00025 -0.00014 0.00011 3.24082 R3 2.56152 0.00003 0.00020 0.00000 0.00020 2.56172 R4 2.54466 -0.00006 -0.00011 -0.00009 -0.00021 2.54446 R5 2.65555 0.00001 -0.00020 -0.00008 -0.00028 2.65527 R6 1.85005 -0.00003 0.00008 -0.00010 -0.00002 1.85003 R7 2.54975 -0.00001 -0.00035 0.00031 -0.00004 2.54971 R8 2.54089 0.00005 0.00020 -0.00013 0.00007 2.54096 R9 2.72593 0.00005 -0.00049 0.00022 -0.00028 2.72566 R10 2.49741 0.00003 0.00005 0.00005 0.00010 2.49751 R11 2.56650 0.00001 -0.00017 0.00005 -0.00012 2.56637 R12 2.49856 0.00002 -0.00045 0.00041 -0.00004 2.49851 R13 2.46459 0.00006 -0.00000 0.00012 0.00012 2.46470 R14 2.60067 -0.00000 -0.00019 0.00012 -0.00008 2.60059 R15 2.19840 0.00006 -0.00015 0.00008 -0.00007 2.19833 R16 2.04407 0.00001 -0.00010 0.00014 0.00004 2.04411 R17 2.04217 -0.00002 0.00009 -0.00005 0.00003 2.04221 R18 2.93677 0.00012 -0.00076 0.00064 -0.00013 2.93664 R19 2.06080 -0.00002 0.00029 -0.00019 0.00010 2.06090 R20 2.06193 -0.00004 0.00030 -0.00021 0.00009 2.06203 R21 2.95236 0.00024 -0.00100 0.00120 0.00020 2.95256 R22 2.87247 0.00008 -0.00014 0.00035 0.00021 2.87268 R23 2.89699 0.00002 0.00006 -0.00002 0.00004 2.89703 R24 2.83814 0.00011 -0.00072 0.00081 0.00009 2.83823 R25 2.06576 -0.00007 0.00016 -0.00019 -0.00003 2.06573 R26 2.06438 -0.00000 -0.00001 -0.00000 -0.00001 2.06437 R27 2.06549 -0.00005 0.00017 -0.00020 -0.00003 2.06545 R28 2.06560 0.00003 -0.00009 0.00014 0.00005 2.06565 R29 2.59179 -0.00000 0.00009 -0.00009 0.00000 2.59179 R30 2.04288 0.00002 -0.00006 0.00008 0.00002 2.04289 R31 2.77171 -0.00002 -0.00003 -0.00006 -0.00008 2.77163 R32 2.70042 -0.00008 0.00036 -0.00030 0.00006 2.70049 R33 2.65150 0.00010 -0.00036 0.00033 -0.00003 2.65148 R34 2.65103 0.00014 -0.00049 0.00048 -0.00001 2.65102 R35 2.61901 -0.00008 0.00012 -0.00023 -0.00011 2.61890 R36 2.05121 -0.00001 0.00007 -0.00004 0.00003 2.05124 R37 2.65112 0.00016 -0.00042 0.00049 0.00008 2.65120 R38 2.05051 0.00002 -0.00001 0.00006 0.00005 2.05056 R39 2.64962 0.00007 -0.00026 0.00024 -0.00002 2.64960 R40 2.62043 -0.00009 0.00018 -0.00027 -0.00009 2.62034 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 2.63569 0.00002 -0.00021 0.00016 -0.00005 2.63564 R44 2.63942 0.00000 0.00012 -0.00008 0.00004 2.63946 R45 2.62184 0.00005 -0.00007 0.00018 0.00011 2.62195 R46 2.04651 0.00001 -0.00002 0.00001 -0.00002 2.04649 R47 2.62234 0.00005 -0.00021 0.00019 -0.00002 2.62232 R48 2.63037 -0.00003 0.00014 -0.00010 0.00004 2.63040 R49 2.04966 0.00001 -0.00007 0.00006 -0.00001 2.04965 R50 2.62015 -0.00001 -0.00010 0.00001 -0.00009 2.62006 R51 2.05018 -0.00000 0.00004 -0.00002 0.00002 2.05020 A1 1.56430 0.00005 -0.00027 0.00045 0.00018 1.56448 A2 1.84979 0.00002 0.00116 -0.00102 0.00014 1.84993 A3 1.91563 -0.00004 0.00047 -0.00074 -0.00027 1.91535 A4 2.11184 0.00006 0.00037 0.00050 0.00087 2.11271 A5 2.25142 -0.00001 -0.00066 0.00026 -0.00041 2.25100 A6 1.78632 0.00008 -0.00092 0.00142 0.00050 1.78682 A7 1.78438 0.00005 -0.00057 0.00101 0.00045 1.78482 A8 1.96144 -0.00004 0.00001 -0.00002 -0.00001 1.96144 A9 2.01079 -0.00007 0.00095 -0.00154 -0.00059 2.01020 A10 2.12147 0.00003 -0.00050 0.00076 0.00026 2.12173 A11 2.15090 0.00004 -0.00045 0.00077 0.00033 2.15122 A12 1.92761 -0.00001 0.00007 -0.00015 -0.00009 1.92752 A13 2.14406 -0.00002 0.00040 -0.00038 0.00002 2.14408 A14 2.21148 0.00003 -0.00045 0.00053 0.00008 2.21155 A15 1.94249 -0.00002 0.00045 -0.00044 0.00001 1.94250 A16 1.90286 0.00002 -0.00074 0.00039 -0.00035 1.90251 A17 1.86559 0.00002 0.00017 0.00046 0.00063 1.86622 A18 1.93532 -0.00001 -0.00032 -0.00014 -0.00046 1.93486 A19 1.91765 0.00000 -0.00019 0.00031 0.00011 1.91777 A20 1.89812 -0.00002 0.00065 -0.00056 0.00009 1.89821 A21 1.91626 0.00003 -0.00021 0.00061 0.00040 1.91665 A22 1.93031 0.00001 -0.00068 0.00072 0.00004 1.93035 A23 1.87363 -0.00003 0.00026 -0.00040 -0.00014 1.87349 A24 1.91002 0.00002 -0.00022 0.00037 0.00014 1.91016 A25 1.90272 -0.00004 0.00036 -0.00071 -0.00035 1.90237 A26 1.93046 0.00000 0.00052 -0.00061 -0.00009 1.93037 A27 1.94029 -0.00009 0.00033 -0.00058 -0.00025 1.94004 A28 1.91470 0.00003 -0.00148 0.00161 0.00013 1.91483 A29 1.88943 0.00005 0.00029 -0.00020 0.00009 1.88952 A30 1.91320 0.00007 -0.00083 0.00078 -0.00005 1.91315 A31 1.90966 -0.00001 0.00083 -0.00087 -0.00004 1.90961 A32 1.89590 -0.00005 0.00091 -0.00078 0.00014 1.89603 A33 1.92120 0.00000 -0.00031 0.00001 -0.00030 1.92090 A34 1.92898 -0.00003 0.00036 -0.00025 0.00010 1.92908 A35 1.92838 0.00001 0.00010 0.00006 0.00016 1.92854 A36 1.89757 0.00001 -0.00010 0.00014 0.00004 1.89761 A37 1.89460 -0.00000 -0.00020 0.00008 -0.00013 1.89447 A38 1.89231 0.00000 0.00015 -0.00002 0.00013 1.89244 A39 1.98200 -0.00003 0.00035 -0.00042 -0.00007 1.98192 A40 2.15509 0.00007 0.00106 -0.00017 0.00089 2.15598 A41 2.14609 -0.00004 -0.00139 0.00059 -0.00081 2.14528 A42 1.92677 -0.00006 0.00023 -0.00047 -0.00025 1.92652 A43 2.10812 0.00002 -0.00018 0.00026 0.00008 2.10821 A44 2.24796 0.00004 -0.00004 0.00025 0.00021 2.24817 A45 1.99017 0.00008 -0.00031 0.00044 0.00013 1.99030 A46 2.08406 -0.00008 0.00013 -0.00030 -0.00018 2.08388 A47 2.20891 -0.00000 0.00018 -0.00015 0.00004 2.20894 A48 2.11548 0.00001 0.00014 -0.00008 0.00006 2.11554 A49 2.08971 -0.00007 0.00012 -0.00026 -0.00014 2.08957 A50 2.07799 0.00006 -0.00025 0.00034 0.00009 2.07808 A51 2.10705 -0.00005 0.00018 -0.00025 -0.00006 2.10699 A52 2.09774 0.00004 -0.00032 0.00033 0.00000 2.09774 A53 2.07823 0.00000 0.00014 -0.00008 0.00006 2.07829 A54 2.08868 -0.00003 0.00025 -0.00019 0.00006 2.08874 A55 2.10160 -0.00002 0.00027 -0.00026 0.00001 2.10161 A56 2.09286 0.00005 -0.00052 0.00045 -0.00007 2.09279 A57 2.09251 0.00003 0.00022 -0.00004 0.00019 2.09270 A58 2.09362 -0.00010 0.00035 -0.00046 -0.00011 2.09351 A59 2.09705 0.00007 -0.00058 0.00050 -0.00008 2.09697 A60 2.08834 -0.00005 0.00044 -0.00036 0.00008 2.08841 A61 2.09290 0.00005 -0.00053 0.00044 -0.00009 2.09280 A62 2.10194 0.00000 0.00010 -0.00008 0.00002 2.10196 A63 2.10722 -0.00001 -0.00003 -0.00004 -0.00008 2.10714 A64 2.08254 0.00003 -0.00026 0.00029 0.00003 2.08257 A65 2.09339 -0.00002 0.00029 -0.00025 0.00005 2.09344 A66 2.10009 0.00000 -0.00041 0.00038 -0.00004 2.10005 A67 2.13664 0.00002 0.00022 -0.00018 0.00003 2.13667 A68 2.04582 -0.00003 0.00016 -0.00016 -0.00000 2.04582 A69 2.09370 0.00001 -0.00010 0.00011 0.00001 2.09371 A70 2.08764 -0.00002 -0.00005 -0.00013 -0.00018 2.08746 A71 2.10183 0.00000 0.00016 0.00002 0.00018 2.10200 A72 2.07032 0.00002 0.00001 0.00008 0.00009 2.07041 A73 2.07689 0.00002 -0.00016 0.00012 -0.00005 2.07685 A74 2.13597 -0.00004 0.00015 -0.00020 -0.00004 2.13593 A75 2.06309 0.00002 -0.00011 0.00013 0.00002 2.06312 A76 2.10067 -0.00002 -0.00001 -0.00010 -0.00011 2.10056 A77 2.11942 -0.00000 0.00012 -0.00003 0.00009 2.11951 A78 2.08245 -0.00001 0.00009 -0.00009 -0.00000 2.08244 A79 2.11919 0.00000 0.00007 0.00002 0.00009 2.11928 A80 2.08154 0.00000 -0.00017 0.00008 -0.00009 2.08146 A81 2.08326 -0.00001 0.00027 -0.00024 0.00003 2.08329 A82 2.05454 -0.00003 -0.00008 0.00003 -0.00005 2.05449 A83 2.14534 0.00004 -0.00019 0.00021 0.00002 2.14536 A84 3.14474 -0.00028 0.00238 -0.01238 -0.01000 3.13475 A85 3.14256 -0.00004 -0.00087 -0.00068 -0.00156 3.14100 D1 0.00291 -0.00010 -0.00117 -0.00191 -0.00308 -0.00017 D2 3.13926 -0.00004 0.00017 -0.00015 0.00002 3.13928 D3 0.00535 0.00010 0.00077 0.00233 0.00310 0.00845 D4 -3.11103 0.00004 0.00052 0.00086 0.00138 -3.10965 D5 1.28116 0.00005 0.00288 -0.00065 0.00223 1.28339 D6 -0.82838 -0.00000 0.00374 -0.00197 0.00177 -0.82661 D7 -2.93594 0.00000 0.00335 -0.00140 0.00195 -2.93399 D8 0.00871 0.00000 0.00001 -0.00024 -0.00024 0.00847 D9 3.05930 0.00002 0.00170 -0.00001 0.00170 3.06100 D10 -0.01021 -0.00001 0.00013 0.00001 0.00014 -0.01007 D11 3.14031 -0.00000 -0.00091 0.00019 -0.00072 3.13959 D12 -3.05140 -0.00003 -0.00184 -0.00026 -0.00209 -3.05349 D13 0.09912 -0.00002 -0.00287 -0.00008 -0.00295 0.09617 D14 -1.55988 0.00002 0.00233 0.00008 0.00241 -1.55747 D15 2.58307 0.00002 0.00293 0.00028 0.00321 2.58628 D16 0.53414 0.00002 0.00245 0.00049 0.00295 0.53708 D17 1.47144 0.00003 0.00447 0.00032 0.00479 1.47623 D18 -0.66880 0.00004 0.00508 0.00052 0.00560 -0.66320 D19 -2.71773 0.00004 0.00460 0.00073 0.00533 -2.71240 D20 -0.00472 0.00000 -0.00015 0.00042 0.00028 -0.00445 D21 3.12910 -0.00001 0.00023 -0.00027 -0.00003 3.12906 D22 -0.00110 -0.00001 0.00022 -0.00042 -0.00020 -0.00130 D23 -3.13477 -0.00000 -0.00016 0.00028 0.00011 -3.13466 D24 0.00670 0.00001 -0.00021 0.00024 0.00003 0.00673 D25 3.13894 0.00000 0.00089 0.00004 0.00093 3.13987 D26 -0.01040 0.00006 0.00122 0.00093 0.00215 -0.00824 D27 3.13641 0.00001 -0.00011 -0.00082 -0.00093 3.13548 D28 0.01482 0.00002 -0.00062 0.00094 0.00032 0.01514 D29 -3.13730 -0.00001 -0.00082 -0.00005 -0.00087 -3.13817 D30 0.94198 -0.00003 0.00159 0.00094 0.00253 0.94451 D31 3.06372 0.00002 0.00046 0.00245 0.00292 3.06664 D32 -1.10603 0.00001 0.00119 0.00149 0.00268 -1.10334 D33 3.06342 -0.00001 0.00074 0.00104 0.00178 3.06520 D34 -1.09802 0.00003 -0.00038 0.00255 0.00217 -1.09585 D35 1.01541 0.00003 0.00034 0.00159 0.00193 1.01735 D36 -1.12093 -0.00005 0.00123 0.00044 0.00167 -1.11926 D37 1.00082 0.00000 0.00010 0.00196 0.00206 1.00287 D38 3.11425 -0.00000 0.00082 0.00099 0.00182 3.11607 D39 -1.04194 -0.00000 0.00210 -0.00062 0.00148 -1.04047 D40 1.07704 0.00005 0.00026 0.00107 0.00133 1.07838 D41 -3.13994 0.00004 0.00069 0.00093 0.00162 -3.13832 D42 3.12799 -0.00006 0.00295 -0.00208 0.00087 3.12886 D43 -1.03621 -0.00000 0.00111 -0.00039 0.00072 -1.03548 D44 1.03000 -0.00002 0.00154 -0.00053 0.00101 1.03101 D45 1.03145 -0.00003 0.00231 -0.00105 0.00126 1.03271 D46 -3.13275 0.00003 0.00048 0.00064 0.00112 -3.13163 D47 -1.06655 0.00001 0.00091 0.00050 0.00141 -1.06514 D48 -0.03487 0.00002 0.00326 -0.00045 0.00281 -0.03205 D49 -3.13712 0.00002 0.00462 -0.00163 0.00299 -3.13413 D50 2.03995 0.00001 0.00336 -0.00034 0.00301 2.04296 D51 -1.06230 0.00001 0.00471 -0.00152 0.00319 -1.05911 D52 -2.14233 0.00002 0.00363 -0.00072 0.00291 -2.13942 D53 1.03860 0.00002 0.00499 -0.00190 0.00309 1.04169 D54 1.00533 0.00002 -0.00255 0.00180 -0.00075 1.00459 D55 3.10172 0.00002 -0.00265 0.00182 -0.00083 3.10089 D56 -1.08698 0.00001 -0.00216 0.00167 -0.00050 -1.08748 D57 -1.11453 -0.00002 -0.00034 -0.00038 -0.00071 -1.11524 D58 0.98186 -0.00002 -0.00043 -0.00036 -0.00079 0.98107 D59 3.07634 -0.00002 0.00005 -0.00051 -0.00046 3.07588 D60 3.09131 0.00001 -0.00145 0.00063 -0.00082 3.09049 D61 -1.09548 0.00001 -0.00155 0.00065 -0.00090 -1.09638 D62 0.99900 0.00001 -0.00106 0.00049 -0.00057 0.99843 D63 2.34950 -0.00002 -0.00239 -0.00437 -0.00676 2.34274 D64 -0.79783 0.00004 -0.00092 -0.00245 -0.00337 -0.80120 D65 -1.79850 -0.00006 -0.00349 -0.00353 -0.00702 -1.80552 D66 1.33736 -0.00000 -0.00203 -0.00160 -0.00363 1.33373 D67 0.28731 -0.00007 -0.00243 -0.00460 -0.00703 0.28028 D68 -2.86002 -0.00001 -0.00097 -0.00267 -0.00364 -2.86365 D69 -0.01233 -0.00009 -0.00027 -0.00235 -0.00262 -0.01495 D70 3.14068 -0.00006 -0.00005 -0.00128 -0.00133 3.13935 D71 3.10146 -0.00002 0.00001 -0.00073 -0.00073 3.10073 D72 -0.02871 0.00001 0.00023 0.00034 0.00056 -0.02815 D73 2.85054 0.00003 0.00057 0.00071 0.00128 2.85182 D74 -0.28882 0.00003 0.00043 0.00073 0.00116 -0.28766 D75 -0.30303 -0.00001 0.00034 -0.00041 -0.00007 -0.30310 D76 2.84080 -0.00001 0.00020 -0.00039 -0.00019 2.84061 D77 3.13332 -0.00000 -0.00014 -0.00016 -0.00030 3.13302 D78 -0.02820 0.00000 -0.00043 0.00009 -0.00034 -0.02854 D79 -0.01049 -0.00000 -0.00000 -0.00017 -0.00018 -0.01066 D80 3.11118 0.00000 -0.00029 0.00007 -0.00022 3.11096 D81 -3.13668 0.00000 0.00018 0.00010 0.00028 -3.13640 D82 -0.00418 0.00001 0.00040 0.00001 0.00041 -0.00377 D83 0.00710 0.00000 0.00005 0.00011 0.00016 0.00726 D84 3.13959 0.00001 0.00026 0.00003 0.00029 3.13988 D85 0.00680 0.00000 -0.00008 0.00011 0.00003 0.00683 D86 3.13822 0.00000 -0.00016 0.00025 0.00010 3.13831 D87 -3.11508 -0.00000 0.00020 -0.00014 0.00007 -3.11502 D88 0.01633 0.00000 0.00013 0.00001 0.00014 0.01647 D89 3.13801 0.00001 0.00002 0.00024 0.00026 3.13826 D90 0.00035 0.00000 0.00013 0.00002 0.00015 0.00050 D91 0.00654 0.00000 0.00009 0.00010 0.00019 0.00672 D92 -3.13111 -0.00000 0.00020 -0.00012 0.00008 -3.13104 D93 -3.14134 -0.00001 0.00002 -0.00030 -0.00028 3.14157 D94 0.00414 -0.00000 -0.00015 -0.00013 -0.00028 0.00386 D95 -0.00369 -0.00000 -0.00009 -0.00008 -0.00017 -0.00385 D96 -3.14140 -0.00000 -0.00026 0.00009 -0.00017 -3.14157 D97 -0.00010 0.00000 -0.00000 0.00001 0.00001 -0.00009 D98 -3.13254 -0.00000 -0.00021 0.00010 -0.00012 -3.13265 D99 3.13759 -0.00000 0.00017 -0.00016 0.00001 3.13761 D100 0.00515 -0.00000 -0.00004 -0.00008 -0.00012 0.00504 D101 -3.10328 -0.00000 0.00012 -0.00052 -0.00040 -3.10367 D102 0.03270 0.00000 0.00018 -0.00052 -0.00034 0.03236 D103 0.00098 -0.00000 -0.00116 0.00060 -0.00056 0.00041 D104 3.13695 0.00000 -0.00110 0.00060 -0.00051 3.13645 D105 -0.02855 0.00003 0.00030 0.00065 0.00095 -0.02760 D106 3.10228 -0.00000 0.00003 0.00027 0.00030 3.10258 D107 -3.13196 0.00003 0.00162 -0.00051 0.00112 -3.13084 D108 -0.00113 -0.00000 0.00135 -0.00088 0.00047 -0.00066 D109 3.13923 -0.00000 0.00048 -0.00030 0.00017 3.13941 D110 -0.00006 0.00001 0.00025 0.00009 0.00034 0.00028 D111 0.00330 -0.00000 0.00042 -0.00030 0.00012 0.00342 D112 -3.13599 0.00000 0.00019 0.00009 0.00028 -3.13571 D113 -3.14004 0.00000 0.00031 -0.00013 0.00018 -3.13986 D114 0.00096 0.00000 -0.00019 0.00025 0.00006 0.00102 D115 -0.00075 -0.00000 0.00054 -0.00052 0.00001 -0.00074 D116 3.14025 -0.00000 0.00004 -0.00014 -0.00010 3.14014 D117 0.00061 -0.00000 -0.00037 0.00026 -0.00012 0.00049 D118 3.14122 -0.00001 -0.00057 0.00035 -0.00022 3.14099 D119 -3.14038 -0.00000 0.00013 -0.00013 0.00000 -3.14038 D120 0.00023 -0.00001 -0.00007 -0.00004 -0.00010 0.00012 D121 3.13133 -0.00002 -0.00086 0.00009 -0.00077 3.13056 D122 0.00034 0.00001 -0.00059 0.00045 -0.00013 0.00021 D123 -0.00930 -0.00002 -0.00066 -0.00000 -0.00067 -0.00997 D124 -3.14029 0.00001 -0.00039 0.00036 -0.00003 -3.14032 Item Value Threshold Converged? Maximum Force 0.000282 0.000002 NO RMS Force 0.000044 0.000001 NO Maximum Displacement 0.024759 0.000006 NO RMS Displacement 0.005524 0.000004 NO Predicted change in Energy=-4.077877D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997408 7.977745 6.704073 2 9 0 -2.010911 10.804191 2.827718 3 9 0 2.459768 9.471833 0.051619 4 8 0 1.048530 8.393116 4.506307 5 7 0 1.083894 11.158180 5.096271 6 7 0 2.108649 10.874938 5.927010 7 7 0 2.703428 12.485704 4.453990 8 7 0 -0.529429 7.362826 6.476381 9 7 0 3.813758 4.273479 11.919935 10 6 0 3.052272 11.697771 5.503663 11 6 0 1.456557 12.110995 4.223769 12 6 0 -0.143975 10.402972 5.145149 13 6 0 -0.084494 9.167401 4.204535 14 6 0 -1.388169 8.322742 4.372343 15 6 0 -1.378671 7.100724 3.446708 16 6 0 -1.520439 7.873341 5.799341 17 6 0 -2.203167 7.289533 8.059309 18 6 0 -0.888614 7.033682 7.763432 19 6 0 3.018381 4.741600 11.211759 20 6 0 0.111984 6.450438 8.663313 21 6 0 -0.089905 6.417388 10.051421 22 6 0 0.857853 5.854682 10.891504 23 6 0 2.036003 5.319335 10.349611 24 6 0 2.253469 5.354150 8.964908 25 6 0 1.296182 5.916153 8.133954 26 6 0 0.062325 9.645023 2.768850 27 6 0 1.201428 9.321307 2.032035 28 6 0 1.348251 9.798817 0.737615 29 6 0 0.393761 10.601283 0.128817 30 6 0 -0.747930 10.930949 0.853652 31 6 0 -0.892696 10.452465 2.146872 32 1 0 4.025021 11.734408 5.975343 33 1 0 0.796669 12.496681 3.459777 34 1 0 0.848912 7.940863 5.351324 35 1 0 -2.242438 8.958652 4.125794 36 1 0 -2.741855 7.093833 8.975930 37 1 0 -0.986437 6.851093 10.483129 38 1 0 0.697967 5.834521 11.964581 39 1 0 3.166177 4.938896 8.549893 40 1 0 1.455858 5.938070 7.061282 41 1 0 1.969029 8.701394 2.478456 42 1 0 0.542898 10.957547 -0.884717 43 1 0 -1.526963 11.555278 0.428946 44 1 0 -0.974071 11.056816 4.875345 45 1 0 -0.275502 10.076930 6.178137 46 1 0 -0.499928 6.484129 3.649182 47 1 0 -2.275386 6.495376 3.601901 48 1 0 -1.349990 7.413768 2.399790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.897766 0.000000 3 F 8.733168 5.428524 0.000000 4 O 4.623021 4.241594 4.795777 0.000000 5 N 5.418231 3.853500 5.494116 2.827522 0.000000 6 N 5.921941 5.155715 6.050803 3.049868 1.349250 7 N 7.608160 5.262817 5.340755 4.414827 2.190373 8 N 2.553603 5.229773 7.393293 2.726287 4.348819 9 N 9.344452 12.619247 13.027398 8.920750 10.070435 10 C 7.202653 5.796119 5.918670 3.991296 2.081259 11 C 6.563039 3.959802 5.037702 3.750858 1.344617 12 C 4.056359 3.002818 5.795735 2.422748 1.442356 13 C 4.018462 2.878505 4.879822 1.405107 2.474576 14 C 2.854057 2.988522 5.898787 2.441393 3.830780 15 C 3.741645 3.807696 5.646450 2.946919 5.024762 16 C 1.735188 4.202498 7.171718 2.922619 4.250532 17 C 1.714969 6.305501 9.519901 4.941179 5.877993 18 C 2.541753 6.311701 8.753760 4.026096 5.293016 19 C 8.184228 11.503953 12.134079 7.885237 9.072702 20 C 3.979900 7.583932 9.423492 4.683141 5.985920 21 C 4.700322 8.666960 10.762272 5.995650 6.957472 22 C 6.074949 9.886965 11.539195 6.873917 7.858938 23 C 6.759610 10.150865 11.111772 6.675885 7.911777 24 C 6.290178 9.249486 9.820621 5.528681 7.072554 25 C 4.972890 7.936367 8.906230 4.399602 6.062296 26 C 5.256212 2.376014 3.627820 2.357674 2.958062 27 C 6.423654 3.626455 2.351197 2.647063 3.574557 28 C 7.602611 4.082068 1.346469 4.033469 4.573361 29 C 7.849648 3.620453 2.355845 4.946428 5.045990 30 C 6.928852 2.346939 3.614084 4.796848 4.626772 31 C 5.596618 1.355606 4.073173 3.684591 3.619930 32 H 7.997379 6.870613 6.531445 4.709755 3.123305 33 H 6.733593 3.338642 4.850891 4.242394 2.133587 34 H 4.077434 4.769259 5.746791 0.978996 3.235954 35 H 2.860014 2.268176 6.242836 3.360817 4.104173 36 H 2.451110 7.218140 10.599769 6.002723 6.797575 37 H 4.426580 8.676511 11.294291 6.499332 7.201077 38 H 6.776588 10.747926 12.579851 7.892727 8.698504 39 H 7.115577 9.692637 9.657494 5.724216 7.412348 40 H 4.911156 7.322615 7.913956 3.566660 5.590096 41 H 6.560870 4.514827 2.593056 2.248230 3.697595 42 H 8.888348 4.508617 2.599704 5.991253 6.008755 43 H 7.371443 2.559774 4.514105 5.766915 5.362665 44 H 4.113249 2.309033 6.129581 3.364878 2.072271 45 H 3.477349 3.842638 6.736622 2.717224 2.046337 46 H 4.219082 4.649818 5.534315 2.603193 5.142889 47 H 3.513147 4.385794 6.624612 3.932910 5.937983 48 H 4.643158 3.480647 4.925829 3.339077 5.216840 6 7 8 9 10 6 N 0.000000 7 N 2.262325 0.000000 8 N 4.426759 6.386337 0.000000 9 N 9.077544 11.154093 7.618374 0.000000 10 C 1.321628 1.358066 5.706707 9.842180 0.000000 11 C 2.203200 1.322156 5.618141 11.234501 2.086909 12 C 2.430715 3.594882 3.341143 9.956508 3.467136 13 C 3.269936 4.341184 2.935257 9.933491 4.234360 14 C 4.599829 5.837643 2.466951 10.021114 5.691065 15 C 5.705962 6.831995 3.157345 10.332000 6.707992 16 C 4.711281 6.397258 1.304265 8.881122 5.968532 17 C 5.999466 8.004573 2.304872 7.759150 7.320077 18 C 5.206850 7.319817 1.376173 6.856205 6.510826 19 C 8.147025 10.282887 6.471599 1.163304 8.998434 20 C 5.572273 7.801180 2.454900 5.389608 6.794349 21 C 6.458649 8.715411 3.723969 4.829729 7.644463 22 C 7.170332 9.424339 4.867480 3.506459 8.245361 23 C 7.101367 9.303798 5.075354 2.592324 8.074680 24 C 6.303087 8.450438 4.239348 3.512056 7.270476 25 C 5.488193 7.660383 2.858893 4.834276 6.590098 26 C 3.959054 4.229017 4.393675 11.254736 4.542329 27 C 4.290415 4.258554 5.155941 11.405061 4.596239 28 C 5.354070 4.781978 6.511004 12.714259 5.406009 29 C 6.052667 5.252878 7.185503 13.811877 6.095813 30 C 5.822555 5.224133 6.662906 13.696478 6.054102 31 C 4.845204 4.731698 5.331273 12.483723 5.327439 32 H 2.100834 2.150713 6.332833 9.541921 1.081696 33 H 3.230879 2.150421 6.100402 12.177773 3.146978 34 H 3.244557 4.989992 1.870749 8.086202 4.358022 35 H 5.084141 6.083535 3.317577 10.925978 6.118435 36 H 6.864405 8.897827 3.348871 7.719951 8.174643 37 H 6.821225 9.039605 4.065065 5.634748 8.037197 38 H 7.990500 10.230791 5.827740 3.485255 9.036808 39 H 6.575293 8.599120 4.881843 3.495615 7.414505 40 H 5.107385 7.157228 2.512649 5.651289 6.176477 41 H 4.078764 4.331636 4.900761 10.590136 4.393582 42 H 6.989852 5.958603 8.261819 14.809943 6.903354 43 H 6.626405 5.912942 7.425846 14.614744 6.836845 44 H 3.262245 3.967778 4.050504 10.888674 4.125172 45 H 2.526670 4.201060 2.742223 9.130736 3.762462 46 H 5.592171 6.850409 2.960748 9.586460 6.575658 47 H 6.618645 7.835730 3.473250 10.545340 7.685411 48 H 6.031846 6.809880 4.158667 11.276475 6.882341 11 12 13 14 15 11 C 0.000000 12 C 2.515549 0.000000 13 C 3.322643 1.554004 0.000000 14 C 4.739768 2.544131 1.562426 0.000000 15 C 5.809058 3.913313 2.553497 1.533043 0.000000 16 C 5.413192 2.953244 2.505979 1.501926 2.480307 17 C 7.165993 4.735621 4.782723 3.914775 4.689514 18 C 6.618773 4.331513 4.226714 3.662065 4.344970 19 C 10.275177 8.880055 8.849674 8.889312 9.230144 20 C 7.318424 5.297690 5.225054 4.916137 5.464238 21 C 8.292782 6.321337 6.461321 6.129257 6.763882 22 C 9.162891 7.396701 7.521813 7.323618 7.872715 23 C 9.164516 7.594873 7.554209 7.514862 7.904646 24 C 8.292673 6.769705 6.532082 6.570062 6.833264 25 C 7.327437 5.580193 5.283674 5.210290 5.525244 26 C 3.184602 2.502767 1.520155 2.534472 3.001569 27 C 3.556845 3.559718 2.529238 3.630452 3.686353 28 C 4.184635 4.692345 3.804075 4.783099 4.696274 29 C 4.491926 5.048968 4.346979 5.135614 5.138465 30 C 4.196422 4.365829 3.844303 4.426492 4.668232 31 C 3.547283 3.090744 2.557061 3.119925 3.627659 32 H 3.131587 4.454489 5.158818 6.596339 7.554132 33 H 1.080689 2.847615 3.523524 4.798756 5.817957 34 H 4.362409 2.662764 1.921137 2.471592 3.048856 35 H 4.861012 2.743846 2.169446 1.093135 2.158506 36 H 8.085890 5.689838 5.841871 4.953352 5.694789 37 H 8.533134 6.466808 6.752741 6.298320 7.051764 38 H 9.994486 8.251318 8.481665 8.257438 8.858321 39 H 8.548518 7.239165 6.879625 7.045878 7.167401 40 H 6.793856 5.115308 4.578456 4.583180 4.738297 41 H 3.864469 3.804130 2.722769 3.873108 3.834939 42 H 5.316187 6.094147 5.431274 6.189337 6.109726 43 H 4.859104 5.048072 4.694438 5.100876 5.382558 44 H 2.728333 1.090581 2.193450 2.810631 4.225562 45 H 3.310137 1.091177 2.181475 2.752471 4.187540 46 H 5.984948 4.209744 2.771452 2.166201 1.092416 47 H 6.771211 4.711033 3.507547 2.172556 1.092991 48 H 5.767802 4.234006 2.816702 2.172247 1.093095 16 17 18 19 20 16 C 0.000000 17 C 2.431955 0.000000 18 C 2.227528 1.371515 0.000000 19 C 7.726768 6.610179 5.692908 0.000000 20 C 3.590514 2.535513 1.466682 4.226328 0.000000 21 C 4.716609 3.032329 2.500529 3.717000 1.403102 22 C 5.971714 4.410211 3.771607 2.451407 2.424063 23 C 6.314759 5.205548 4.263883 1.429035 2.797293 24 C 5.532587 4.942411 3.759928 2.451254 2.424617 25 C 4.149018 3.759945 2.481832 3.717315 1.402857 26 C 3.850698 6.218500 5.715701 10.201202 6.704665 27 C 4.868035 7.214389 6.515399 10.418367 7.307710 28 C 6.128451 8.515650 7.874748 11.750424 8.692335 29 C 6.577285 8.977997 8.524061 12.808439 9.494553 30 C 5.865627 8.203604 7.934327 12.640550 9.044624 31 C 4.515138 6.832158 6.575245 11.405379 7.712950 32 H 6.759507 7.930331 7.031209 8.793903 7.103336 33 H 5.676075 7.567636 7.155836 11.187962 8.006412 34 H 2.412282 4.131900 3.108093 7.020439 3.705900 35 H 2.121307 4.273177 4.332523 9.781137 5.694165 36 H 3.491447 1.081053 2.215462 6.611524 2.942123 37 H 4.823693 2.747282 2.727573 4.584695 2.163049 38 H 6.862091 5.077872 4.648104 2.673114 3.408973 39 H 6.175829 5.881838 4.631196 2.673257 3.409651 40 H 3.767772 4.026285 2.681404 4.593417 2.152910 41 H 4.887775 7.109606 6.235252 9.646330 6.838704 42 H 7.645019 10.049418 9.603980 13.823557 10.567147 43 H 6.511363 8.767912 8.639850 13.540879 9.826003 44 H 3.359583 5.083378 4.953176 9.796518 6.061925 45 H 2.559132 3.876117 3.485746 8.040694 4.413353 46 H 2.755818 4.795719 4.168949 8.521002 5.051443 47 H 2.701384 4.528177 4.419418 9.434492 5.596378 48 H 3.434707 5.724815 5.396851 10.191857 6.503622 21 22 23 24 25 21 C 0.000000 22 C 1.385865 0.000000 23 C 2.411249 1.402955 0.000000 24 C 2.793276 2.431060 1.402109 0.000000 25 C 2.418502 2.792847 2.410947 1.386626 0.000000 26 C 7.967222 8.998725 8.948459 7.848811 6.649151 27 C 8.626172 9.519754 9.267922 8.056665 6.988381 28 C 10.012459 10.904043 10.626817 9.394830 8.353659 29 C 10.779470 11.772044 11.621557 10.443535 9.319175 30 C 10.266653 11.362459 11.376016 10.290848 9.073553 31 C 8.911128 10.033574 10.109957 9.076166 7.823967 32 H 7.862424 8.292814 8.015209 7.265231 6.779252 33 H 9.010748 9.967470 10.025970 9.134795 8.087076 34 H 5.029240 5.919951 5.767536 4.660671 3.470234 35 H 6.797387 8.063576 8.383650 7.524802 6.151746 36 H 2.940595 4.261786 5.278615 5.289602 4.289709 37 H 1.085469 2.135652 3.391055 3.878509 3.406330 38 H 2.149571 1.085110 2.159603 3.412973 3.877916 39 H 3.878478 3.413234 2.158938 1.085222 2.150562 40 H 3.400009 3.877520 3.395956 2.144980 1.084713 41 H 8.173475 8.950858 8.567258 7.304725 6.339949 42 H 11.858018 12.838138 12.658157 11.460332 10.359513 43 H 11.002503 12.151101 12.247503 11.207511 9.956758 44 H 7.006982 8.161636 8.482148 7.724115 6.496076 45 H 5.331887 6.428662 6.736391 6.038745 4.858753 46 H 6.415702 7.395336 7.258336 6.092207 4.864338 47 H 6.810192 7.960275 8.093377 7.111594 5.799233 48 H 7.818443 8.911483 8.891078 7.767092 6.490433 26 27 28 29 30 26 C 0.000000 27 C 1.394720 0.000000 28 C 2.408978 1.387478 0.000000 29 C 2.827377 2.431646 1.387674 0.000000 30 C 2.445016 2.789180 2.385196 1.391949 0.000000 31 C 1.396741 2.382868 2.726739 2.397846 1.386478 32 H 5.509091 5.417141 6.192367 6.975091 7.046866 33 H 3.024664 3.505036 3.872064 3.853591 3.410160 34 H 3.192500 3.612143 4.998765 5.878740 5.632013 35 H 2.761220 4.046673 5.007862 5.061977 4.102490 36 H 7.273227 8.290284 9.587270 10.020264 9.201662 37 H 8.271399 9.072469 10.445807 11.098677 10.460828 38 H 9.974238 10.538815 11.924063 12.763223 12.309221 39 H 8.074774 8.096187 9.378453 10.519669 10.509855 40 H 5.840240 6.066659 7.409839 8.422154 8.265602 41 H 2.147157 1.082957 2.149472 3.407617 3.872049 42 H 3.911805 3.408575 2.150165 1.084627 2.165380 43 H 3.413219 3.873582 3.383384 2.165494 1.084922 44 H 2.739452 3.978593 4.908824 4.960645 4.030012 45 H 3.453101 4.465698 5.684471 6.108775 5.413195 46 H 3.329018 3.682303 4.783320 5.490228 5.258393 47 H 4.009881 4.747484 5.678697 6.003760 5.436938 48 H 2.666334 3.206818 3.966332 4.284651 3.888904 31 32 33 34 35 31 C 0.000000 32 H 6.362744 0.000000 33 H 2.959137 4.163098 0.000000 34 H 4.428302 4.986787 4.933169 0.000000 35 H 2.823015 7.099767 4.711412 3.477681 0.000000 36 H 7.831719 8.736651 8.493519 5.171928 5.220228 37 H 9.081401 8.323557 9.185837 5.558014 6.814326 38 H 10.965538 9.041511 10.803972 6.942235 8.936037 39 H 9.374037 7.317438 9.415092 4.961085 8.061278 40 H 7.074383 6.432526 7.511374 2.702502 5.605211 41 H 3.371301 5.065026 4.091652 3.175916 4.529499 42 H 3.392133 7.732342 4.616054 6.934136 6.071153 43 H 2.137700 7.849785 3.933375 6.552754 4.573954 44 H 2.795787 5.163337 2.685622 3.641290 2.563762 45 H 4.095492 4.613335 3.793973 2.551610 3.054750 46 H 4.261325 7.311061 6.153683 2.615097 3.063782 47 H 4.437059 8.530874 6.743395 3.861496 2.518586 48 H 3.083304 7.768092 5.618516 3.718139 2.482382 36 37 38 39 40 36 H 0.000000 37 H 2.326384 0.000000 38 H 4.727608 2.462790 0.000000 39 H 6.303182 4.963678 4.307470 0.000000 40 H 4.756308 4.302029 4.962606 2.477802 0.000000 41 H 8.184978 8.731162 9.991052 7.242369 5.376021 42 H 11.088293 12.183174 13.833795 11.494242 9.442856 43 H 9.717581 11.113420 13.067067 11.478321 9.189022 44 H 5.970351 7.009671 8.962440 8.250631 6.073256 45 H 4.775919 5.426270 7.240760 6.623426 4.572496 46 H 5.811387 6.861062 8.426316 6.312292 3.970605 47 H 5.427332 7.009937 8.900111 7.517703 5.118602 48 H 6.729433 8.111051 9.908248 8.021504 5.637373 41 42 43 44 45 41 H 0.000000 42 H 4.293601 0.000000 43 H 4.956521 2.523354 0.000000 44 H 4.467094 5.957295 4.508283 0.000000 45 H 4.540668 7.164438 6.066701 1.773540 0.000000 46 H 3.518894 6.454083 6.094364 4.757914 4.399341 47 H 4.913625 6.927007 6.019168 4.911396 4.843971 48 H 3.560907 5.189352 4.589951 4.420575 4.745826 46 47 48 46 H 0.000000 47 H 1.776123 0.000000 48 H 1.774208 1.773379 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327103 0.0737679 0.0661737 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9482721701 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8938599303 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.008828 0.001223 0.000302 Rot= 1.000000 -0.000000 -0.000071 0.000223 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2788. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2727 2710. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2788. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2254 853. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406055 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 -0.000045407 -0.000079150 0.000008585 2 9 -0.000010447 -0.000063812 -0.000033310 3 9 0.000025538 -0.000006274 0.000004237 4 8 0.000058028 -0.000037321 0.000101029 5 7 0.000256731 0.000065930 0.000047116 6 7 -0.000038053 -0.000123338 0.000071281 7 7 0.000032800 0.000108755 -0.000114773 8 7 0.000115222 -0.000088810 -0.000024716 9 7 0.000244204 -0.000149955 -0.000130389 10 6 -0.000195272 -0.000027650 -0.000024615 11 6 0.000069244 0.000075307 -0.000020646 12 6 -0.000077691 0.000076942 0.000107248 13 6 0.000079839 -0.000011731 0.000004771 14 6 -0.000211912 -0.000051820 -0.000057525 15 6 0.000032501 0.000000041 -0.000039134 16 6 0.000006507 0.000133268 0.000070919 17 6 0.000000503 0.000088699 0.000021390 18 6 -0.000064458 0.000000258 -0.000083339 19 6 -0.000477897 0.000291763 0.000321024 20 6 -0.000045107 0.000003634 -0.000018517 21 6 -0.000028730 0.000021807 0.000106558 22 6 -0.000054357 0.000004185 0.000172317 23 6 0.000226923 -0.000120774 -0.000269202 24 6 0.000039134 -0.000008773 -0.000080009 25 6 0.000119681 -0.000041946 -0.000065406 26 6 -0.000033995 0.000053611 0.000023792 27 6 -0.000026560 0.000000787 -0.000033062 28 6 0.000065340 -0.000028006 -0.000017843 29 6 -0.000092414 0.000040412 0.000058018 30 6 -0.000009001 0.000026401 -0.000044021 31 6 0.000018575 -0.000075561 -0.000014017 32 1 -0.000022520 -0.000009649 -0.000000229 33 1 -0.000000262 -0.000001079 0.000034743 34 1 0.000014299 0.000008712 -0.000040590 35 1 -0.000008905 -0.000060012 0.000006589 36 1 -0.000010918 0.000002374 0.000003555 37 1 0.000022555 -0.000025214 0.000012795 38 1 -0.000034682 0.000012190 -0.000003555 39 1 -0.000001119 0.000001457 -0.000034333 40 1 0.000009038 -0.000003266 0.000009222 41 1 0.000009104 -0.000015572 -0.000008467 42 1 -0.000001820 0.000005704 -0.000015851 43 1 0.000015918 -0.000001981 -0.000004647 44 1 0.000046867 -0.000062004 0.000072001 45 1 -0.000030500 0.000041829 -0.000057713 46 1 -0.000009941 -0.000026805 -0.000010579 47 1 0.000025992 0.000042746 -0.000002136 48 1 -0.000002575 0.000013692 -0.000008565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477897 RMS 0.000089198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000608605 RMS 0.000059607 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= 4.82D-07 DEPred=-4.08D-06 R=-1.18D-01 Trust test=-1.18D-01 RLast= 2.43D-02 DXMaxT set to 6.31D-02 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00209 0.00309 0.00349 0.00791 0.00930 Eigenvalues --- 0.01129 0.01205 0.01292 0.01589 0.01652 Eigenvalues --- 0.01726 0.01801 0.01819 0.02032 0.02067 Eigenvalues --- 0.02072 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 0.02246 Eigenvalues --- 0.02265 0.02314 0.02370 0.02466 0.02517 Eigenvalues --- 0.02541 0.03106 0.04507 0.04547 0.05048 Eigenvalues --- 0.05435 0.05524 0.05611 0.05633 0.05922 Eigenvalues --- 0.06798 0.07256 0.08263 0.09405 0.12590 Eigenvalues --- 0.15556 0.15956 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16032 0.16108 0.16318 0.17673 Eigenvalues --- 0.18666 0.19571 0.20942 0.21931 0.22000 Eigenvalues --- 0.22399 0.22862 0.23185 0.23491 0.23645 Eigenvalues --- 0.23895 0.24345 0.24589 0.24870 0.24989 Eigenvalues --- 0.24997 0.25002 0.25418 0.25630 0.25782 Eigenvalues --- 0.26655 0.28193 0.29157 0.30160 0.30489 Eigenvalues --- 0.30831 0.33005 0.33548 0.34439 0.34459 Eigenvalues --- 0.34559 0.34595 0.34835 0.34934 0.35288 Eigenvalues --- 0.35357 0.35370 0.35395 0.35425 0.35449 Eigenvalues --- 0.35644 0.35882 0.35911 0.36045 0.36244 Eigenvalues --- 0.39081 0.41120 0.41496 0.41694 0.42329 Eigenvalues --- 0.43030 0.43358 0.44401 0.45361 0.46552 Eigenvalues --- 0.46662 0.46759 0.46864 0.46937 0.47543 Eigenvalues --- 0.47773 0.47871 0.48895 0.49730 0.52136 Eigenvalues --- 0.52764 0.53912 0.54297 0.56089 0.59575 Eigenvalues --- 0.63970 0.64702 1.26258 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.74527397D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.56645 0.67889 0.02686 -0.13289 -0.04822 RFO-DIIS coefs: -0.03802 -0.01865 -0.03442 Iteration 1 RMS(Cart)= 0.00247288 RMS(Int)= 0.00000455 Iteration 2 RMS(Cart)= 0.00000502 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00003 -0.00036 0.00029 -0.00006 3.27897 R2 3.24082 -0.00004 0.00010 -0.00017 -0.00007 3.24075 R3 2.56172 -0.00002 0.00002 -0.00007 -0.00005 2.56167 R4 2.54446 0.00002 0.00010 -0.00000 0.00010 2.54456 R5 2.65527 0.00009 0.00002 0.00014 0.00016 2.65543 R6 1.85003 -0.00004 0.00017 -0.00011 0.00006 1.85009 R7 2.54971 -0.00011 -0.00017 0.00009 -0.00009 2.54963 R8 2.54096 0.00009 0.00002 -0.00000 0.00001 2.54097 R9 2.72566 0.00014 -0.00014 0.00035 0.00021 2.72587 R10 2.49751 -0.00002 0.00001 -0.00001 0.00001 2.49752 R11 2.56637 0.00007 -0.00008 0.00012 0.00005 2.56642 R12 2.49851 -0.00007 -0.00017 0.00019 0.00002 2.49853 R13 2.46470 0.00005 0.00000 0.00007 0.00007 2.46478 R14 2.60059 -0.00000 -0.00007 0.00007 -0.00000 2.60059 R15 2.19833 0.00015 -0.00007 0.00012 0.00005 2.19838 R16 2.04411 -0.00002 -0.00006 0.00005 -0.00001 2.04410 R17 2.04221 -0.00003 0.00004 -0.00007 -0.00003 2.04217 R18 2.93664 0.00017 -0.00045 0.00066 0.00021 2.93686 R19 2.06090 -0.00009 0.00011 -0.00021 -0.00010 2.06080 R20 2.06203 -0.00006 0.00015 -0.00023 -0.00007 2.06195 R21 2.95256 0.00014 -0.00077 0.00101 0.00023 2.95279 R22 2.87268 0.00006 -0.00020 0.00029 0.00008 2.87276 R23 2.89703 0.00001 0.00001 0.00002 0.00003 2.89706 R24 2.83823 0.00000 -0.00042 0.00044 0.00001 2.83824 R25 2.06573 -0.00003 0.00016 -0.00022 -0.00007 2.06566 R26 2.06437 0.00000 0.00000 0.00001 0.00001 2.06438 R27 2.06545 -0.00004 0.00012 -0.00018 -0.00006 2.06539 R28 2.06565 0.00001 -0.00008 0.00009 0.00002 2.06567 R29 2.59179 0.00003 0.00005 -0.00002 0.00002 2.59181 R30 2.04289 0.00001 -0.00004 0.00006 0.00002 2.04291 R31 2.77163 0.00003 0.00002 -0.00000 0.00001 2.77164 R32 2.70049 -0.00010 0.00020 -0.00032 -0.00011 2.70037 R33 2.65148 0.00012 -0.00022 0.00034 0.00012 2.65160 R34 2.65102 0.00014 -0.00031 0.00045 0.00014 2.65115 R35 2.61890 -0.00003 0.00013 -0.00016 -0.00003 2.61887 R36 2.05124 -0.00002 0.00003 -0.00006 -0.00003 2.05121 R37 2.65120 0.00011 -0.00030 0.00043 0.00012 2.65132 R38 2.05056 0.00000 -0.00003 0.00003 0.00000 2.05056 R39 2.64960 0.00010 -0.00016 0.00025 0.00009 2.64969 R40 2.62034 -0.00003 0.00015 -0.00019 -0.00004 2.62031 R41 2.05077 0.00001 -0.00006 0.00008 0.00002 2.05079 R42 2.04981 -0.00001 0.00000 -0.00000 -0.00000 2.04981 R43 2.63564 0.00004 -0.00012 0.00015 0.00003 2.63567 R44 2.63946 -0.00003 0.00006 -0.00006 -0.00000 2.63945 R45 2.62195 0.00002 -0.00009 0.00011 0.00001 2.62197 R46 2.04649 0.00001 -0.00001 0.00003 0.00001 2.04651 R47 2.62232 0.00007 -0.00014 0.00018 0.00004 2.62236 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 2.62006 0.00001 -0.00003 0.00003 0.00001 2.62007 R51 2.05020 -0.00001 0.00002 -0.00003 -0.00001 2.05019 A1 1.56448 -0.00001 -0.00019 0.00019 0.00000 1.56448 A2 1.84993 0.00002 0.00039 -0.00033 0.00006 1.84998 A3 1.91535 0.00008 0.00034 -0.00021 0.00013 1.91548 A4 2.11271 -0.00011 0.00010 -0.00009 0.00001 2.11272 A5 2.25100 0.00003 -0.00036 0.00028 -0.00009 2.25091 A6 1.78682 -0.00013 -0.00064 0.00044 -0.00020 1.78663 A7 1.78482 -0.00012 -0.00045 0.00026 -0.00019 1.78463 A8 1.96144 -0.00008 0.00005 -0.00019 -0.00015 1.96129 A9 2.01020 0.00015 0.00068 -0.00045 0.00023 2.01043 A10 2.12173 -0.00009 -0.00034 0.00018 -0.00016 2.12157 A11 2.15122 -0.00006 -0.00033 0.00026 -0.00007 2.15115 A12 1.92752 0.00002 0.00007 -0.00004 0.00002 1.92755 A13 2.14408 -0.00002 0.00027 -0.00029 -0.00002 2.14406 A14 2.21155 0.00000 -0.00033 0.00032 -0.00001 2.21155 A15 1.94250 0.00000 0.00032 -0.00021 0.00011 1.94261 A16 1.90251 0.00001 -0.00048 0.00052 0.00003 1.90255 A17 1.86622 -0.00000 -0.00011 0.00014 0.00003 1.86625 A18 1.93486 0.00004 0.00007 0.00012 0.00019 1.93505 A19 1.91777 -0.00002 -0.00020 0.00004 -0.00016 1.91760 A20 1.89821 -0.00003 0.00040 -0.00061 -0.00021 1.89800 A21 1.91665 -0.00009 -0.00040 0.00022 -0.00018 1.91647 A22 1.93035 0.00006 -0.00023 0.00037 0.00014 1.93048 A23 1.87349 0.00003 0.00032 -0.00029 0.00004 1.87352 A24 1.91016 0.00005 -0.00020 0.00028 0.00008 1.91024 A25 1.90237 0.00009 0.00055 -0.00034 0.00021 1.90259 A26 1.93037 -0.00014 -0.00003 -0.00026 -0.00029 1.93008 A27 1.94004 -0.00003 0.00031 -0.00034 -0.00003 1.94001 A28 1.91483 -0.00005 -0.00066 0.00055 -0.00011 1.91472 A29 1.88952 0.00004 -0.00010 0.00024 0.00014 1.88966 A30 1.91315 0.00009 -0.00059 0.00080 0.00021 1.91335 A31 1.90961 -0.00004 0.00047 -0.00062 -0.00016 1.90945 A32 1.89603 -0.00001 0.00061 -0.00066 -0.00005 1.89598 A33 1.92090 0.00005 -0.00007 0.00025 0.00018 1.92107 A34 1.92908 -0.00004 0.00018 -0.00033 -0.00016 1.92892 A35 1.92854 -0.00002 -0.00000 -0.00001 -0.00001 1.92853 A36 1.89761 -0.00000 -0.00010 0.00007 -0.00002 1.89758 A37 1.89447 -0.00000 -0.00006 0.00012 0.00005 1.89453 A38 1.89244 0.00001 0.00005 -0.00009 -0.00004 1.89241 A39 1.98192 0.00004 0.00021 -0.00012 0.00008 1.98201 A40 2.15598 -0.00002 0.00044 -0.00028 0.00015 2.15613 A41 2.14528 -0.00002 -0.00064 0.00041 -0.00023 2.14505 A42 1.92652 0.00000 0.00024 -0.00027 -0.00003 1.92649 A43 2.10821 -0.00001 -0.00019 0.00013 -0.00005 2.10815 A44 2.24817 0.00001 -0.00008 0.00017 0.00009 2.24826 A45 1.99030 0.00005 -0.00028 0.00038 0.00009 1.99039 A46 2.08388 -0.00003 0.00021 -0.00029 -0.00007 2.08380 A47 2.20894 -0.00002 0.00008 -0.00010 -0.00002 2.20892 A48 2.11554 -0.00001 0.00002 -0.00004 -0.00002 2.11552 A49 2.08957 -0.00002 0.00018 -0.00024 -0.00007 2.08950 A50 2.07808 0.00003 -0.00020 0.00029 0.00009 2.07816 A51 2.10699 -0.00001 0.00014 -0.00018 -0.00004 2.10695 A52 2.09774 0.00003 -0.00020 0.00030 0.00010 2.09785 A53 2.07829 -0.00002 0.00005 -0.00012 -0.00006 2.07822 A54 2.08874 -0.00006 0.00013 -0.00023 -0.00010 2.08863 A55 2.10161 -0.00001 0.00015 -0.00023 -0.00008 2.10153 A56 2.09279 0.00006 -0.00028 0.00047 0.00019 2.09298 A57 2.09270 -0.00016 0.00008 -0.00025 -0.00017 2.09253 A58 2.09351 0.00007 0.00024 -0.00026 -0.00002 2.09350 A59 2.09697 0.00009 -0.00032 0.00051 0.00019 2.09716 A60 2.08841 -0.00005 0.00023 -0.00035 -0.00012 2.08829 A61 2.09280 0.00006 -0.00028 0.00045 0.00017 2.09297 A62 2.10196 -0.00001 0.00005 -0.00010 -0.00005 2.10191 A63 2.10714 -0.00002 0.00001 -0.00003 -0.00001 2.10713 A64 2.08257 0.00002 -0.00013 0.00021 0.00007 2.08264 A65 2.09344 -0.00000 0.00012 -0.00018 -0.00006 2.09338 A66 2.10005 0.00005 -0.00015 0.00021 0.00006 2.10011 A67 2.13667 -0.00001 0.00003 -0.00001 0.00002 2.13669 A68 2.04582 -0.00003 0.00012 -0.00017 -0.00006 2.04576 A69 2.09371 0.00001 -0.00010 0.00012 0.00002 2.09372 A70 2.08746 0.00000 0.00006 -0.00003 0.00003 2.08749 A71 2.10200 -0.00002 0.00004 -0.00009 -0.00005 2.10196 A72 2.07041 -0.00000 -0.00007 0.00002 -0.00004 2.07036 A73 2.07685 0.00003 -0.00010 0.00015 0.00005 2.07689 A74 2.13593 -0.00003 0.00017 -0.00017 -0.00000 2.13592 A75 2.06312 0.00002 -0.00011 0.00012 0.00000 2.06312 A76 2.10056 -0.00001 0.00009 -0.00005 0.00004 2.10060 A77 2.11951 -0.00001 0.00002 -0.00007 -0.00005 2.11946 A78 2.08244 -0.00002 0.00006 -0.00009 -0.00003 2.08242 A79 2.11928 -0.00000 -0.00001 -0.00003 -0.00003 2.11925 A80 2.08146 0.00002 -0.00006 0.00012 0.00006 2.08152 A81 2.08329 -0.00003 0.00011 -0.00015 -0.00004 2.08325 A82 2.05449 -0.00002 0.00002 -0.00005 -0.00003 2.05446 A83 2.14536 0.00004 -0.00013 0.00019 0.00007 2.14542 A84 3.13475 0.00061 0.00485 0.00276 0.00761 3.14236 A85 3.14100 0.00007 0.00070 -0.00002 0.00068 3.14168 D1 -0.00017 0.00005 0.00150 -0.00191 -0.00041 -0.00058 D2 3.13928 0.00003 0.00023 -0.00028 -0.00005 3.13922 D3 0.00845 -0.00005 -0.00170 0.00210 0.00040 0.00885 D4 -3.10965 -0.00001 -0.00065 0.00084 0.00019 -3.10945 D5 1.28339 -0.00001 0.00150 -0.00010 0.00140 1.28479 D6 -0.82661 -0.00005 0.00215 -0.00083 0.00132 -0.82529 D7 -2.93399 0.00007 0.00213 -0.00056 0.00157 -2.93242 D8 0.00847 0.00000 -0.00006 0.00010 0.00004 0.00851 D9 3.06100 0.00001 0.00060 -0.00013 0.00047 3.06147 D10 -0.01007 0.00000 0.00022 -0.00025 -0.00003 -0.01010 D11 3.13959 0.00001 -0.00021 0.00042 0.00021 3.13980 D12 -3.05349 0.00000 -0.00056 0.00004 -0.00052 -3.05401 D13 0.09617 0.00001 -0.00099 0.00071 -0.00027 0.09589 D14 -1.55747 0.00004 0.00087 0.00052 0.00139 -1.55608 D15 2.58628 -0.00001 0.00090 0.00015 0.00106 2.58734 D16 0.53708 0.00002 0.00074 0.00053 0.00127 0.53835 D17 1.47623 0.00005 0.00173 0.00020 0.00193 1.47816 D18 -0.66320 -0.00000 0.00176 -0.00016 0.00160 -0.66160 D19 -2.71240 0.00003 0.00160 0.00021 0.00181 -2.71059 D20 -0.00445 -0.00001 -0.00011 0.00008 -0.00003 -0.00448 D21 3.12906 0.00000 0.00020 -0.00015 0.00004 3.12911 D22 -0.00130 0.00001 0.00024 -0.00022 0.00002 -0.00128 D23 -3.13466 -0.00000 -0.00008 0.00001 -0.00006 -3.13472 D24 0.00673 -0.00000 -0.00027 0.00027 0.00001 0.00674 D25 3.13987 -0.00001 0.00019 -0.00044 -0.00025 3.13962 D26 -0.00824 -0.00003 -0.00086 0.00116 0.00030 -0.00795 D27 3.13548 -0.00001 0.00040 -0.00046 -0.00006 3.13543 D28 0.01514 -0.00001 -0.00051 0.00053 0.00002 0.01517 D29 -3.13817 0.00000 0.00006 -0.00021 -0.00014 -3.13831 D30 0.94451 -0.00002 -0.00007 -0.00038 -0.00046 0.94405 D31 3.06664 0.00002 -0.00074 0.00039 -0.00035 3.06629 D32 -1.10334 -0.00006 -0.00056 0.00004 -0.00052 -1.10387 D33 3.06520 0.00001 -0.00042 0.00021 -0.00021 3.06499 D34 -1.09585 0.00006 -0.00109 0.00099 -0.00010 -1.09596 D35 1.01735 -0.00002 -0.00091 0.00063 -0.00028 1.01707 D36 -1.11926 -0.00001 -0.00001 -0.00045 -0.00046 -1.11971 D37 1.00287 0.00003 -0.00068 0.00033 -0.00035 1.00253 D38 3.11607 -0.00005 -0.00049 -0.00003 -0.00052 3.11555 D39 -1.04047 -0.00005 -0.00036 -0.00049 -0.00085 -1.04132 D40 1.07838 0.00000 -0.00136 0.00067 -0.00069 1.07769 D41 -3.13832 -0.00002 -0.00106 0.00033 -0.00073 -3.13905 D42 3.12886 -0.00000 0.00041 -0.00118 -0.00077 3.12809 D43 -1.03548 0.00005 -0.00058 -0.00003 -0.00061 -1.03609 D44 1.03101 0.00003 -0.00029 -0.00036 -0.00065 1.03036 D45 1.03271 -0.00006 -0.00013 -0.00078 -0.00091 1.03180 D46 -3.13163 -0.00001 -0.00113 0.00038 -0.00074 -3.13237 D47 -1.06514 -0.00003 -0.00083 0.00005 -0.00078 -1.06592 D48 -0.03205 -0.00002 -0.00147 -0.00065 -0.00212 -0.03417 D49 -3.13413 -0.00005 -0.00136 -0.00149 -0.00285 -3.13698 D50 2.04296 -0.00006 -0.00146 -0.00074 -0.00219 2.04077 D51 -1.05911 -0.00009 -0.00135 -0.00158 -0.00293 -1.06204 D52 -2.13942 -0.00003 -0.00136 -0.00077 -0.00213 -2.14155 D53 1.04169 -0.00006 -0.00126 -0.00161 -0.00287 1.03882 D54 1.00459 -0.00000 -0.00113 0.00160 0.00046 1.00505 D55 3.10089 0.00000 -0.00119 0.00163 0.00045 3.10134 D56 -1.08748 -0.00002 -0.00100 0.00129 0.00029 -1.08719 D57 -1.11524 0.00002 -0.00010 0.00058 0.00048 -1.11476 D58 0.98107 0.00003 -0.00015 0.00062 0.00047 0.98153 D59 3.07588 0.00000 0.00003 0.00028 0.00031 3.07619 D60 3.09049 0.00001 -0.00076 0.00128 0.00052 3.09101 D61 -1.09638 0.00001 -0.00081 0.00131 0.00050 -1.09588 D62 0.99843 -0.00001 -0.00063 0.00098 0.00034 0.99877 D63 2.34274 0.00001 0.00071 -0.00160 -0.00089 2.34185 D64 -0.80120 -0.00001 -0.00068 0.00017 -0.00050 -0.80170 D65 -1.80552 -0.00000 0.00027 -0.00114 -0.00087 -1.80639 D66 1.33373 -0.00003 -0.00111 0.00063 -0.00048 1.33325 D67 0.28028 -0.00000 0.00085 -0.00182 -0.00097 0.27931 D68 -2.86365 -0.00003 -0.00053 -0.00005 -0.00058 -2.86423 D69 -0.01495 0.00004 0.00162 -0.00195 -0.00033 -0.01528 D70 3.13935 0.00003 0.00100 -0.00114 -0.00015 3.13921 D71 3.10073 0.00000 0.00046 -0.00056 -0.00010 3.10063 D72 -0.02815 -0.00001 -0.00016 0.00024 0.00008 -0.02807 D73 2.85182 0.00000 -0.00035 0.00081 0.00046 2.85229 D74 -0.28766 0.00000 -0.00041 0.00092 0.00051 -0.28715 D75 -0.30310 0.00001 0.00030 -0.00002 0.00027 -0.30282 D76 2.84061 0.00001 0.00024 0.00008 0.00032 2.84093 D77 3.13302 -0.00000 0.00005 -0.00004 0.00001 3.13304 D78 -0.02854 0.00001 -0.00011 0.00027 0.00016 -0.02837 D79 -0.01066 -0.00000 0.00011 -0.00014 -0.00003 -0.01070 D80 3.11096 0.00000 -0.00005 0.00017 0.00012 3.11108 D81 -3.13640 -0.00000 -0.00002 -0.00002 -0.00004 -3.13643 D82 -0.00377 -0.00000 0.00001 -0.00004 -0.00003 -0.00381 D83 0.00726 0.00000 -0.00007 0.00008 0.00001 0.00727 D84 3.13988 0.00000 -0.00005 0.00006 0.00001 3.13990 D85 0.00683 0.00000 -0.00007 0.00012 0.00005 0.00688 D86 3.13831 0.00000 -0.00015 0.00023 0.00008 3.13840 D87 -3.11502 -0.00000 0.00009 -0.00019 -0.00010 -3.11512 D88 0.01647 -0.00000 0.00001 -0.00008 -0.00007 0.01640 D89 3.13826 -0.00000 -0.00013 0.00010 -0.00004 3.13822 D90 0.00050 -0.00000 -0.00001 -0.00004 -0.00005 0.00045 D91 0.00672 -0.00000 -0.00006 -0.00001 -0.00007 0.00665 D92 -3.13104 -0.00000 0.00006 -0.00015 -0.00008 -3.13112 D93 3.14157 0.00000 0.00017 -0.00015 0.00002 3.14159 D94 0.00386 0.00000 0.00008 -0.00003 0.00005 0.00391 D95 -0.00385 0.00000 0.00005 -0.00002 0.00003 -0.00383 D96 -3.14157 0.00000 -0.00005 0.00011 0.00006 -3.14151 D97 -0.00009 -0.00000 -0.00000 -0.00000 -0.00001 -0.00010 D98 -3.13265 -0.00000 -0.00003 0.00001 -0.00001 -3.13267 D99 3.13761 -0.00000 0.00009 -0.00013 -0.00004 3.13757 D100 0.00504 -0.00000 0.00007 -0.00011 -0.00004 0.00500 D101 -3.10367 0.00000 -0.00002 -0.00012 -0.00015 -3.10382 D102 0.03236 -0.00001 -0.00009 -0.00009 -0.00019 0.03218 D103 0.00041 0.00003 -0.00012 0.00068 0.00056 0.00097 D104 3.13645 0.00002 -0.00019 0.00071 0.00052 3.13697 D105 -0.02760 -0.00002 -0.00046 0.00050 0.00004 -0.02756 D106 3.10258 0.00000 0.00026 -0.00008 0.00018 3.10275 D107 -3.13084 -0.00006 -0.00036 -0.00032 -0.00068 -3.13152 D108 -0.00066 -0.00003 0.00036 -0.00090 -0.00054 -0.00120 D109 3.13941 -0.00001 0.00008 -0.00031 -0.00023 3.13918 D110 0.00028 -0.00001 -0.00017 -0.00004 -0.00021 0.00006 D111 0.00342 -0.00000 0.00015 -0.00034 -0.00019 0.00323 D112 -3.13571 -0.00000 -0.00010 -0.00007 -0.00017 -3.13588 D113 -3.13986 -0.00001 -0.00002 -0.00014 -0.00016 -3.14002 D114 0.00102 0.00000 -0.00008 0.00016 0.00008 0.00110 D115 -0.00074 -0.00001 0.00023 -0.00041 -0.00018 -0.00092 D116 3.14014 0.00000 0.00017 -0.00011 0.00006 3.14020 D117 0.00049 0.00001 0.00000 0.00020 0.00020 0.00069 D118 3.14099 0.00002 0.00005 0.00019 0.00024 3.14124 D119 -3.14038 -0.00000 0.00006 -0.00010 -0.00004 -3.14042 D120 0.00012 0.00000 0.00011 -0.00011 0.00000 0.00013 D121 3.13056 0.00004 0.00041 -0.00011 0.00030 3.13086 D122 0.00021 0.00001 -0.00030 0.00047 0.00016 0.00037 D123 -0.00997 0.00003 0.00036 -0.00010 0.00026 -0.00971 D124 -3.14032 0.00000 -0.00035 0.00047 0.00012 -3.14020 Item Value Threshold Converged? Maximum Force 0.000609 0.000002 NO RMS Force 0.000060 0.000001 NO Maximum Displacement 0.015605 0.000006 NO RMS Displacement 0.002473 0.000004 NO Predicted change in Energy=-3.586380D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997210 7.980268 6.705281 2 9 0 -2.013638 10.798319 2.824272 3 9 0 2.463037 9.473625 0.054179 4 8 0 1.048525 8.394142 4.507938 5 7 0 1.084082 11.159352 5.096661 6 7 0 2.108723 10.875262 5.927179 7 7 0 2.703577 12.487558 4.455573 8 7 0 -0.529724 7.363435 6.476675 9 7 0 3.817841 4.269003 11.911677 10 6 0 3.052253 11.698572 5.504542 11 6 0 1.456714 12.112982 4.225024 12 6 0 -0.144130 10.404462 5.145080 13 6 0 -0.084475 9.168225 4.205165 14 6 0 -1.388399 8.323714 4.372912 15 6 0 -1.379067 7.101768 3.447155 16 6 0 -1.520733 7.874492 5.799969 17 6 0 -2.203110 7.291245 8.060138 18 6 0 -0.888787 7.034628 7.763844 19 6 0 3.017746 4.740066 11.210759 20 6 0 0.111711 6.450686 8.663395 21 6 0 -0.089991 6.417346 10.051588 22 6 0 0.857669 5.854003 10.891325 23 6 0 2.035530 5.318377 10.348911 24 6 0 2.252869 5.353445 8.964143 25 6 0 1.295641 5.916072 8.133575 26 6 0 0.062721 9.644674 2.769083 27 6 0 1.203133 9.322520 2.033581 28 6 0 1.350063 9.798874 0.738740 29 6 0 0.394284 10.598456 0.128127 30 6 0 -0.748919 10.926155 0.851436 31 6 0 -0.893740 10.448846 2.145087 32 1 0 4.024982 11.734708 5.976286 33 1 0 0.796739 12.499471 3.461538 34 1 0 0.848123 7.941427 5.352558 35 1 0 -2.242617 8.959617 4.126322 36 1 0 -2.741715 7.095874 8.976888 37 1 0 -0.986290 6.851159 10.483632 38 1 0 0.697855 5.833574 11.964409 39 1 0 3.165299 4.937937 8.548752 40 1 0 1.455157 5.938228 7.060886 41 1 0 1.971698 8.704753 2.481334 42 1 0 0.543474 10.953871 -0.885705 43 1 0 -1.529071 11.548011 0.425175 44 1 0 -0.973871 11.058420 4.874666 45 1 0 -0.276449 10.078919 6.178083 46 1 0 -0.500721 6.484648 3.649779 47 1 0 -2.276123 6.496911 3.602067 48 1 0 -1.350018 7.414914 2.400269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896025 0.000000 3 F 8.733932 5.428521 0.000000 4 O 4.622508 4.241656 4.796050 0.000000 5 N 5.417673 3.858752 5.492706 2.827410 0.000000 6 N 5.920894 5.160214 6.048327 3.048643 1.349205 7 N 7.607616 5.269420 5.339843 4.415654 2.190408 8 N 2.553671 5.228812 7.393102 2.725646 4.349458 9 N 9.344783 12.618204 13.020133 8.916346 10.069498 10 C 7.201636 5.801513 5.916420 3.990915 2.081062 11 C 6.562655 3.966584 5.037345 3.751857 1.344625 12 C 4.055985 3.006050 5.794916 2.422759 1.442466 13 C 4.018190 2.878497 4.879935 1.405192 2.474849 14 C 2.854150 2.985445 5.899772 2.441678 3.831164 15 C 3.742397 3.801994 5.647987 2.947659 5.025133 16 C 1.735155 4.200773 7.172290 2.922408 4.250883 17 C 1.714930 6.304742 9.520036 4.940408 5.877932 18 C 2.541700 6.311104 8.753420 4.025218 5.293338 19 C 8.184004 11.504365 12.131923 7.884028 9.073504 20 C 3.979852 7.583823 9.422605 4.682143 5.986537 21 C 4.700257 8.667609 10.761365 5.994664 6.958188 22 C 6.074871 9.887771 11.537877 6.872871 7.859779 23 C 6.759451 10.151144 11.109921 6.674688 7.912545 24 C 6.290150 9.249203 9.818733 5.527571 7.073332 25 C 4.972876 7.935765 8.904810 4.398539 6.062969 26 C 5.256147 2.375965 3.627875 2.357808 2.958893 27 C 6.424119 3.626402 2.351217 2.647307 3.573595 28 C 7.603007 4.082011 1.346522 4.033739 4.573087 29 C 7.849592 3.620390 2.355940 4.946694 5.047450 30 C 6.928244 2.346899 3.614155 4.797072 4.629925 31 C 5.595876 1.355580 4.073193 3.684734 3.623312 32 H 7.996151 6.875823 6.528669 4.709004 3.123086 33 H 6.733432 3.346378 4.852049 4.244063 2.133568 34 H 4.076512 4.769040 5.747034 0.979028 3.236696 35 H 2.859994 2.264640 6.244176 3.361102 4.104549 36 H 2.451046 7.217540 10.599900 6.001910 6.797407 37 H 4.426581 8.677633 11.293744 6.498475 7.201834 38 H 6.776446 10.749092 12.578529 7.891668 8.699370 39 H 7.115524 9.692015 9.655227 5.723134 7.413124 40 H 4.911207 7.321334 7.912572 3.565727 5.590707 41 H 6.561757 4.514812 2.593002 2.248522 3.694977 42 H 8.888297 4.508542 2.599852 5.991550 6.010256 43 H 7.370479 2.559787 4.514160 5.767135 5.366788 44 H 4.113402 2.313631 6.128703 3.364959 2.072351 45 H 3.476322 3.844920 6.735976 2.717244 2.046425 46 H 4.219648 4.645227 5.535899 2.604374 5.143726 47 H 3.514292 4.379038 6.626309 3.933621 5.938278 48 H 4.643920 3.473845 4.927658 3.339785 5.216913 6 7 8 9 10 6 N 0.000000 7 N 2.262515 0.000000 8 N 4.426768 6.387153 0.000000 9 N 9.076231 11.152566 7.616829 0.000000 10 C 1.321631 1.358091 5.706926 9.840529 0.000000 11 C 2.203269 1.322168 5.619080 11.233324 2.086779 12 C 2.430777 3.595016 3.342106 9.956300 3.467102 13 C 3.269468 4.342109 2.935178 9.930800 4.234394 14 C 4.599566 5.838553 2.466835 10.018912 5.691189 15 C 5.705651 6.833127 3.157189 10.328627 6.708207 16 C 4.711024 6.397857 1.304304 8.879916 5.968505 17 C 5.998883 8.004382 2.304949 7.760164 7.319456 18 C 5.206618 7.320122 1.376171 6.856060 6.510654 19 C 8.147586 10.283718 6.471333 1.163332 8.999050 20 C 5.572415 7.801754 2.454851 5.389479 6.794516 21 C 6.458956 8.715898 3.724038 4.831818 7.644650 22 C 7.170838 9.424984 4.867482 3.509411 8.245763 23 C 7.101833 9.304562 5.075136 2.592308 8.075179 24 C 6.303522 8.451385 4.239149 3.509004 7.271072 25 C 5.488430 7.661228 2.858695 4.832017 6.590509 26 C 3.959046 4.230882 4.393322 11.251035 4.542965 27 C 4.288497 4.258503 5.155762 11.399628 4.594827 28 C 5.352950 4.782873 6.510672 12.708420 5.405476 29 C 6.053505 5.256266 7.184929 13.807055 6.097613 30 C 5.825107 5.229484 6.662156 13.693133 6.057798 31 C 4.847766 4.736600 5.330564 12.481015 5.330911 32 H 2.100740 2.150689 6.332752 9.539839 1.081689 33 H 3.230904 2.150414 6.101591 12.176720 3.146847 34 H 3.244487 4.991453 1.869805 8.082572 4.358604 35 H 5.083989 6.084374 3.317523 10.924412 6.118579 36 H 6.863763 8.897401 3.348965 7.722174 8.173865 37 H 6.821566 9.040000 4.065290 5.637953 8.037323 38 H 7.991077 10.231375 5.827748 3.490699 9.037215 39 H 6.575776 8.600238 4.881571 3.490351 7.415267 40 H 5.107519 7.158207 2.512423 5.647899 6.176931 41 H 4.074769 4.329305 4.900917 10.583738 4.389799 42 H 6.990821 5.962172 8.261211 14.804794 6.905346 43 H 6.630097 5.919643 7.424959 14.612090 6.841869 44 H 3.262470 3.967581 4.051742 10.889271 4.125071 45 H 2.527085 4.201088 2.743566 9.131946 3.762604 46 H 5.592248 6.852135 2.960481 9.582172 6.576379 47 H 6.618382 7.836692 3.473347 10.542750 7.685589 48 H 6.031251 6.810846 4.158439 11.272551 6.882312 11 12 13 14 15 11 C 0.000000 12 C 2.515600 0.000000 13 C 3.323740 1.554117 0.000000 14 C 4.740790 2.544398 1.562548 0.000000 15 C 5.810250 3.913542 2.553585 1.533058 0.000000 16 C 5.413911 2.953754 2.505989 1.501934 2.480505 17 C 7.166000 4.735936 4.782519 3.914765 4.689836 18 C 6.619237 4.332231 4.226506 3.661936 4.344960 19 C 10.276049 8.881177 8.849334 8.888914 9.229471 20 C 7.319137 5.298711 5.224875 4.915975 5.464017 21 C 8.293456 6.322488 6.461272 6.129231 6.763777 22 C 9.163691 7.397946 7.521731 7.323524 7.872456 23 C 9.165351 7.595988 7.553897 7.514513 7.904061 24 C 8.293639 6.770792 6.531738 6.569683 6.832623 25 C 7.328329 5.581191 5.283335 5.209933 5.524714 26 C 3.186774 2.503084 1.520198 2.534354 3.000818 27 C 3.557163 3.559093 2.529332 3.631270 3.687504 28 C 4.185767 4.692034 3.804171 4.783563 4.696599 29 C 4.495232 5.049489 4.347069 5.135232 5.136881 30 C 4.201722 4.367300 3.844386 4.425204 4.664846 31 C 3.552481 3.092546 2.557112 3.118345 3.624066 32 H 3.131455 4.454430 5.158618 6.596240 7.554097 33 H 1.080672 2.847562 3.525154 4.800247 5.819754 34 H 4.363896 2.663486 1.921272 2.471413 3.048928 35 H 4.861945 2.743920 2.169634 1.093099 2.158377 36 H 8.085690 5.690075 5.841652 4.953347 5.695155 37 H 8.533769 6.468024 6.752867 6.298492 7.051885 38 H 9.995244 8.252587 8.481615 8.257365 8.858077 39 H 8.549571 7.240180 6.879180 7.045374 7.166569 40 H 6.794829 5.116178 4.578045 4.582746 4.737689 41 H 3.862860 3.802799 2.722912 3.874727 3.837967 42 H 5.319502 6.094671 5.431373 6.188935 6.108072 43 H 4.865487 5.050076 4.694525 5.099069 5.378099 44 H 2.727981 1.090529 2.193648 2.811086 4.225763 45 H 3.309940 1.091138 2.181427 2.752421 4.187740 46 H 5.986702 4.210466 2.771877 2.166347 1.092421 47 H 6.772178 4.711182 3.507559 2.172433 1.092959 48 H 5.768822 4.233857 2.816620 2.172259 1.093103 16 17 18 19 20 16 C 0.000000 17 C 2.431909 0.000000 18 C 2.227450 1.371527 0.000000 19 C 7.726517 6.610012 5.692735 0.000000 20 C 3.590446 2.535518 1.466689 4.226147 0.000000 21 C 4.716626 3.032300 2.500577 3.716850 1.403167 22 C 5.971689 4.410175 3.771620 2.451291 2.424078 23 C 6.314555 5.205454 4.263768 1.428976 2.797172 24 C 5.532427 4.942473 3.759933 2.451235 2.424654 25 C 4.148866 3.760020 2.481853 3.717216 1.402930 26 C 3.850603 6.218351 5.715360 10.200453 6.704243 27 C 4.868461 7.214427 6.515097 10.416923 7.307056 28 C 6.128683 8.515639 7.874363 11.748867 8.691607 29 C 6.577010 8.977800 8.523574 12.807342 9.493926 30 C 5.864838 8.203209 7.933784 12.640056 9.044181 31 C 4.514264 6.831744 6.574750 11.405099 7.712623 32 H 6.759238 7.929434 7.030735 8.794273 7.103177 33 H 5.677091 7.567816 7.156489 11.188907 8.007270 34 H 2.411666 4.130829 3.106998 7.019578 3.704895 35 H 2.121251 4.273165 4.332436 9.780862 5.694086 36 H 3.491398 1.081062 2.215529 6.611460 2.942207 37 H 4.823851 2.747298 2.727712 4.584509 2.163156 38 H 6.862055 5.077768 4.648086 2.673133 3.408971 39 H 6.175602 5.881889 4.631178 2.673425 3.409686 40 H 3.767619 4.026422 2.681477 4.593334 2.153020 41 H 4.888736 7.109858 6.235110 9.644471 6.838000 42 H 7.644721 10.049212 9.603465 13.822366 10.566475 43 H 6.510240 8.767386 8.639251 13.540697 9.825638 44 H 3.360452 5.084277 4.954341 9.797993 6.063346 45 H 2.559435 3.876246 3.486732 8.042567 4.414920 46 H 2.755977 4.795831 4.168765 8.520069 5.050997 47 H 2.701688 4.528873 4.419754 9.434179 5.596510 48 H 3.434867 5.725136 5.396784 10.191020 6.503317 21 22 23 24 25 21 C 0.000000 22 C 1.385847 0.000000 23 C 2.411219 1.403020 0.000000 24 C 2.793460 2.431290 1.402158 0.000000 25 C 2.418683 2.793001 2.410889 1.386607 0.000000 26 C 7.967048 8.998441 8.947771 7.847940 6.648334 27 C 8.625581 9.518906 9.266647 8.055321 6.987301 28 C 10.011874 10.903185 10.625446 9.393304 8.352407 29 C 10.779206 11.771617 11.620556 10.442205 9.317959 30 C 10.266759 11.362535 11.375515 10.289890 9.072525 31 C 8.911328 10.033777 10.109651 9.075449 7.823134 32 H 7.862279 8.292898 8.015426 7.265548 6.779360 33 H 9.011509 9.968334 10.026894 9.135899 8.088138 34 H 5.028296 5.919068 5.766616 4.659882 3.469350 35 H 6.797479 8.063614 8.383423 7.524519 6.151464 36 H 2.940582 4.261793 5.278638 5.289810 4.289913 37 H 1.085452 2.135583 3.391012 3.878677 3.406517 38 H 2.149505 1.085111 2.159777 3.413237 3.878071 39 H 3.878670 3.413500 2.159093 1.085231 2.150521 40 H 3.400196 3.877672 3.395902 2.144924 1.084711 41 H 8.172609 8.949625 8.565651 7.303228 6.338898 42 H 11.857728 12.837671 12.657077 11.458896 10.358214 43 H 11.002841 12.151483 12.247255 11.206681 9.955761 44 H 7.008661 8.163374 8.483628 7.725439 6.497301 45 H 5.333472 6.430458 6.738235 6.040669 4.860526 46 H 6.415325 7.394790 7.257487 6.091333 4.863602 47 H 6.810420 7.960355 8.093157 7.111339 5.799089 48 H 7.818279 8.911136 8.890349 7.766266 6.489748 26 27 28 29 30 26 C 0.000000 27 C 1.394735 0.000000 28 C 2.409008 1.387485 0.000000 29 C 2.827416 2.431667 1.387693 0.000000 30 C 2.445061 2.789196 2.385201 1.391932 0.000000 31 C 1.396739 2.382838 2.726706 2.397814 1.386481 32 H 5.509438 5.415386 6.191489 6.976675 7.050388 33 H 3.027894 3.506741 3.874663 3.858426 3.417163 34 H 3.192531 3.612349 4.998937 5.878814 5.631984 35 H 2.761519 4.047772 5.008734 5.062075 4.101620 36 H 7.273107 8.290313 9.587280 10.020136 9.201372 37 H 8.271542 9.072186 10.445596 11.098860 10.461411 38 H 9.974061 10.537997 11.923280 12.762986 12.309577 39 H 8.073657 8.094574 9.376571 10.517934 10.508498 40 H 5.839195 6.065538 7.408452 8.420589 8.264057 41 H 2.147194 1.082964 2.149457 3.407628 3.872073 42 H 3.911853 3.408619 2.150215 1.084635 2.165342 43 H 3.413268 3.873593 3.383373 2.165453 1.084915 44 H 2.739833 3.977997 4.908463 4.961154 4.031684 45 H 3.453243 4.465221 5.684226 6.109154 5.414259 46 H 3.328491 3.683575 4.783685 5.488759 5.255408 47 H 4.009048 4.748625 5.678981 6.001833 5.432912 48 H 2.665273 3.208114 3.966658 4.282541 3.884458 31 32 33 34 35 31 C 0.000000 32 H 6.365952 0.000000 33 H 2.965775 4.162977 0.000000 34 H 4.428217 4.987028 4.935014 0.000000 35 H 2.821802 7.099739 4.712769 3.477505 0.000000 36 H 7.831407 8.735592 8.493444 5.170847 5.220213 37 H 9.082029 8.323344 9.186535 5.557127 6.814641 38 H 10.965992 9.041612 10.804756 6.941339 8.936113 39 H 9.372985 7.317973 9.416296 4.960435 8.060853 40 H 7.073053 6.432692 7.512571 2.701792 5.604819 41 H 3.371298 5.060761 4.091602 3.176322 4.531158 42 H 3.392099 7.734179 4.620773 6.934231 6.071225 43 H 2.137734 7.854757 3.941341 6.552680 4.572464 44 H 2.797964 5.163280 2.684887 3.641935 2.564120 45 H 4.096700 4.613531 3.793471 2.552455 3.054239 46 H 4.258336 7.311480 6.156048 2.615538 3.063783 47 H 4.433008 8.530847 6.744846 3.861574 2.518111 48 H 3.078644 7.767827 5.620282 3.718205 2.482357 36 37 38 39 40 36 H 0.000000 37 H 2.326302 0.000000 38 H 4.727507 2.462625 0.000000 39 H 6.303397 4.963856 4.307802 0.000000 40 H 4.756569 4.302242 4.962760 2.477683 0.000000 41 H 8.185168 8.730537 9.989747 7.240660 5.375200 42 H 11.088162 12.183359 13.833535 11.492363 9.441194 43 H 9.717192 11.114296 13.067819 11.477051 9.187380 44 H 5.971203 7.011540 8.964269 8.251785 6.074216 45 H 4.775919 5.427712 7.242498 6.625360 4.574180 46 H 5.811518 6.860878 8.425767 6.311256 3.969847 47 H 5.428096 7.010356 8.900186 7.517258 5.118399 48 H 6.729823 8.111157 9.907935 8.020433 5.636574 41 42 43 44 45 41 H 0.000000 42 H 4.293635 0.000000 43 H 4.956540 2.523263 0.000000 44 H 4.465889 5.957780 4.510645 0.000000 45 H 4.539653 7.164839 6.068216 1.773334 0.000000 46 H 3.522354 6.452512 6.090420 4.758530 4.400159 47 H 4.916766 6.924935 6.013680 4.911490 4.844103 48 H 3.564274 5.187210 4.584271 4.420324 4.745666 46 47 48 46 H 0.000000 47 H 1.776086 0.000000 48 H 1.774253 1.773336 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2325790 0.0737831 0.0661826 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8844751255 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8300697245 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000090 0.000531 -0.000950 Rot= 1.000000 -0.000028 -0.000011 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3200. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2198 1152. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406367 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 -0.000057065 -0.000106654 -0.000028135 2 9 0.000011774 0.000003806 -0.000002065 3 9 -0.000009960 0.000003370 0.000015794 4 8 -0.000015934 -0.000025974 0.000042081 5 7 0.000099174 0.000017851 -0.000000708 6 7 -0.000023461 -0.000050228 0.000032659 7 7 -0.000004211 0.000042762 -0.000068371 8 7 0.000024713 -0.000094073 0.000007163 9 7 0.000036823 -0.000037092 0.000076802 10 6 -0.000090116 -0.000026309 0.000009178 11 6 0.000052557 0.000067686 -0.000016984 12 6 -0.000017192 0.000029521 0.000052415 13 6 0.000092204 -0.000026622 -0.000006466 14 6 -0.000161639 -0.000051837 -0.000010648 15 6 0.000034576 0.000002211 -0.000016230 16 6 0.000066242 0.000151631 0.000029425 17 6 0.000021771 0.000111212 0.000033759 18 6 -0.000045241 -0.000038471 -0.000053601 19 6 -0.000049482 0.000065031 -0.000137918 20 6 -0.000031418 0.000002002 0.000004178 21 6 -0.000026808 0.000012597 0.000049305 22 6 -0.000027539 0.000005648 0.000056297 23 6 0.000000427 -0.000013497 0.000036152 24 6 0.000056957 -0.000020729 -0.000034124 25 6 0.000066586 -0.000022898 -0.000019123 26 6 -0.000030686 0.000042418 0.000019761 27 6 -0.000010008 0.000023630 -0.000014851 28 6 0.000082714 -0.000025366 -0.000023640 29 6 -0.000073114 0.000019041 0.000040148 30 6 -0.000000191 0.000018613 -0.000035596 31 6 0.000035451 -0.000034073 0.000008480 32 1 -0.000012299 -0.000003744 0.000000333 33 1 -0.000013416 -0.000010833 0.000020134 34 1 0.000017908 0.000026642 -0.000041673 35 1 0.000002815 -0.000061423 0.000017262 36 1 0.000001131 0.000005322 0.000002491 37 1 0.000009156 -0.000012261 -0.000000789 38 1 -0.000016224 0.000006055 -0.000005133 39 1 -0.000000478 0.000001862 -0.000011089 40 1 0.000001414 -0.000002070 0.000010005 41 1 0.000007658 -0.000009925 -0.000003424 42 1 0.000004242 0.000003499 -0.000010408 43 1 0.000009475 -0.000001908 -0.000001296 44 1 0.000004619 -0.000030634 0.000011842 45 1 -0.000027959 0.000029982 -0.000023882 46 1 -0.000005181 -0.000015238 -0.000009276 47 1 0.000010623 0.000021643 -0.000001678 48 1 -0.000001387 0.000007822 0.000001442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161639 RMS 0.000041559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120819 RMS 0.000024253 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= -3.12D-06 DEPred=-3.59D-06 R= 8.70D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 1.0607D-01 3.4778D-02 Trust test= 8.70D-01 RLast= 1.16D-02 DXMaxT set to 6.31D-02 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00218 0.00332 0.00345 0.00794 0.00954 Eigenvalues --- 0.01131 0.01206 0.01325 0.01608 0.01672 Eigenvalues --- 0.01727 0.01802 0.01883 0.02048 0.02067 Eigenvalues --- 0.02123 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 --- 0.02276 0.02369 0.02465 0.02509 0.02540 Eigenvalues --- 0.02956 0.03706 0.04550 0.04593 0.05054 Eigenvalues --- 0.05425 0.05578 0.05614 0.05634 0.05925 Eigenvalues --- 0.06824 0.08242 0.08514 0.09413 0.12624 Eigenvalues --- 0.15689 0.15972 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16015 0.16046 0.16077 0.16380 0.17537 Eigenvalues --- 0.18888 0.19613 0.21358 0.22020 0.22232 Eigenvalues --- 0.22490 0.22967 0.23243 0.23473 0.23677 Eigenvalues --- 0.23908 0.24329 0.24640 0.24964 0.24997 Eigenvalues --- 0.25000 0.25061 0.25412 0.25737 0.25972 Eigenvalues --- 0.26436 0.28026 0.29168 0.30079 0.30468 Eigenvalues --- 0.30793 0.33115 0.33704 0.34439 0.34487 Eigenvalues --- 0.34543 0.34587 0.34764 0.34936 0.35289 Eigenvalues --- 0.35360 0.35368 0.35392 0.35429 0.35440 Eigenvalues --- 0.35645 0.35882 0.35903 0.36047 0.36366 Eigenvalues --- 0.39391 0.41080 0.41530 0.41868 0.42330 Eigenvalues --- 0.42968 0.43425 0.44587 0.45370 0.46237 Eigenvalues --- 0.46559 0.46705 0.46854 0.46961 0.47559 Eigenvalues --- 0.47769 0.47887 0.48294 0.49677 0.52334 Eigenvalues --- 0.52759 0.54064 0.54282 0.56116 0.59541 Eigenvalues --- 0.63971 0.64777 1.26247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.55707035D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88857 0.10443 0.29045 -0.13813 -0.10679 RFO-DIIS coefs: 0.00165 -0.00688 -0.02868 -0.00462 Iteration 1 RMS(Cart)= 0.00256755 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27897 0.00003 -0.00033 0.00026 -0.00008 3.27889 R2 3.24075 -0.00001 0.00007 -0.00009 -0.00001 3.24074 R3 2.56167 -0.00001 0.00004 -0.00001 0.00003 2.56171 R4 2.54456 -0.00002 0.00005 -0.00009 -0.00004 2.54452 R5 2.65543 0.00000 -0.00006 0.00004 -0.00002 2.65541 R6 1.85009 -0.00005 0.00016 -0.00022 -0.00005 1.85004 R7 2.54963 -0.00006 -0.00004 -0.00009 -0.00013 2.54950 R8 2.54097 0.00005 -0.00005 0.00015 0.00009 2.54106 R9 2.72587 0.00004 -0.00013 0.00017 0.00004 2.72591 R10 2.49752 -0.00002 0.00005 -0.00004 0.00001 2.49753 R11 2.56642 0.00005 -0.00008 0.00013 0.00005 2.56647 R12 2.49853 -0.00005 0.00001 -0.00009 -0.00008 2.49846 R13 2.46478 0.00005 0.00008 0.00002 0.00010 2.46488 R14 2.60059 0.00000 -0.00003 -0.00000 -0.00003 2.60056 R15 2.19838 0.00009 -0.00005 0.00009 0.00004 2.19842 R16 2.04410 -0.00001 0.00001 -0.00003 -0.00002 2.04408 R17 2.04217 -0.00001 0.00003 -0.00005 -0.00002 2.04216 R18 2.93686 0.00005 -0.00028 0.00041 0.00012 2.93698 R19 2.06080 -0.00003 0.00008 -0.00014 -0.00005 2.06075 R20 2.06195 -0.00003 0.00009 -0.00013 -0.00004 2.06191 R21 2.95279 0.00012 -0.00021 0.00053 0.00033 2.95312 R22 2.87276 0.00002 -0.00008 0.00021 0.00013 2.87289 R23 2.89706 -0.00000 0.00000 0.00001 0.00002 2.89707 R24 2.83824 0.00001 -0.00002 -0.00000 -0.00002 2.83822 R25 2.06566 -0.00004 0.00007 -0.00017 -0.00010 2.06556 R26 2.06438 0.00000 -0.00000 0.00000 0.00000 2.06438 R27 2.06539 -0.00002 0.00005 -0.00011 -0.00006 2.06534 R28 2.06567 -0.00000 -0.00002 0.00003 0.00001 2.06568 R29 2.59181 0.00001 -0.00001 0.00004 0.00003 2.59184 R30 2.04291 0.00000 -0.00001 0.00002 0.00001 2.04292 R31 2.77164 0.00003 -0.00002 0.00006 0.00005 2.77169 R32 2.70037 -0.00006 0.00012 -0.00022 -0.00010 2.70028 R33 2.65160 0.00005 -0.00011 0.00021 0.00009 2.65169 R34 2.65115 0.00008 -0.00015 0.00028 0.00013 2.65129 R35 2.61887 -0.00000 0.00003 -0.00007 -0.00004 2.61884 R36 2.05121 -0.00001 0.00002 -0.00005 -0.00002 2.05118 R37 2.65132 0.00006 -0.00013 0.00025 0.00012 2.65145 R38 2.05056 -0.00000 -0.00000 0.00001 0.00001 2.05057 R39 2.64969 0.00003 -0.00008 0.00015 0.00006 2.64976 R40 2.62031 -0.00001 0.00005 -0.00009 -0.00004 2.62027 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 2.63567 0.00003 -0.00007 0.00010 0.00003 2.63569 R44 2.63945 -0.00003 0.00003 -0.00006 -0.00002 2.63943 R45 2.62197 0.00001 -0.00002 0.00006 0.00004 2.62200 R46 2.04651 0.00001 -0.00002 0.00003 0.00002 2.04652 R47 2.62236 0.00004 -0.00009 0.00015 0.00006 2.62242 R48 2.63037 -0.00003 0.00007 -0.00011 -0.00004 2.63033 R49 2.04966 0.00001 -0.00003 0.00005 0.00002 2.04968 R50 2.62007 0.00001 -0.00003 0.00003 -0.00001 2.62006 R51 2.05019 -0.00001 0.00002 -0.00003 -0.00001 2.05018 A1 1.56448 -0.00000 0.00006 -0.00005 0.00001 1.56450 A2 1.84998 0.00001 -0.00005 0.00022 0.00017 1.85016 A3 1.91548 0.00005 -0.00000 0.00014 0.00013 1.91561 A4 2.11272 -0.00005 0.00047 -0.00038 0.00009 2.11281 A5 2.25091 0.00001 -0.00036 0.00022 -0.00015 2.25076 A6 1.78663 -0.00006 0.00004 -0.00022 -0.00019 1.78644 A7 1.78463 -0.00005 0.00005 -0.00019 -0.00014 1.78450 A8 1.96129 -0.00002 0.00012 -0.00025 -0.00013 1.96116 A9 2.01043 0.00007 -0.00006 0.00026 0.00020 2.01063 A10 2.12157 -0.00004 0.00003 -0.00018 -0.00015 2.12142 A11 2.15115 -0.00003 0.00004 -0.00008 -0.00005 2.15111 A12 1.92755 0.00000 -0.00001 0.00001 -0.00000 1.92755 A13 2.14406 -0.00002 0.00012 -0.00019 -0.00007 2.14398 A14 2.21155 0.00002 -0.00010 0.00018 0.00008 2.21162 A15 1.94261 -0.00003 0.00013 -0.00013 -0.00001 1.94260 A16 1.90255 0.00002 -0.00047 0.00042 -0.00005 1.90249 A17 1.86625 0.00002 0.00022 0.00007 0.00029 1.86654 A18 1.93505 0.00000 -0.00013 0.00004 -0.00009 1.93496 A19 1.91760 0.00002 0.00002 0.00002 0.00004 1.91764 A20 1.89800 -0.00002 0.00025 -0.00042 -0.00017 1.89783 A21 1.91647 0.00001 0.00001 0.00002 0.00003 1.91651 A22 1.93048 -0.00001 0.00021 -0.00023 -0.00002 1.93046 A23 1.87352 0.00000 0.00001 0.00003 0.00004 1.87357 A24 1.91024 0.00001 -0.00005 0.00014 0.00009 1.91033 A25 1.90259 -0.00004 0.00002 -0.00017 -0.00015 1.90243 A26 1.93008 0.00002 -0.00020 0.00020 0.00001 1.93009 A27 1.94001 -0.00003 0.00009 -0.00020 -0.00010 1.93991 A28 1.91472 -0.00002 0.00034 -0.00061 -0.00027 1.91445 A29 1.88966 0.00003 -0.00031 0.00059 0.00028 1.88994 A30 1.91335 0.00005 -0.00036 0.00061 0.00025 1.91360 A31 1.90945 -0.00002 0.00007 -0.00018 -0.00011 1.90934 A32 1.89598 -0.00002 0.00017 -0.00022 -0.00005 1.89593 A33 1.92107 0.00003 -0.00014 0.00029 0.00015 1.92123 A34 1.92892 -0.00002 0.00012 -0.00025 -0.00013 1.92879 A35 1.92853 -0.00002 0.00005 -0.00008 -0.00003 1.92850 A36 1.89758 -0.00000 -0.00004 0.00004 0.00001 1.89759 A37 1.89453 -0.00000 -0.00006 0.00007 0.00002 1.89454 A38 1.89241 0.00001 0.00006 -0.00007 -0.00000 1.89240 A39 1.98201 0.00000 -0.00005 0.00012 0.00007 1.98207 A40 2.15613 -0.00005 0.00042 -0.00022 0.00020 2.15633 A41 2.14505 0.00005 -0.00037 0.00010 -0.00027 2.14478 A42 1.92649 0.00001 0.00001 -0.00006 -0.00005 1.92644 A43 2.10815 -0.00000 -0.00007 0.00003 -0.00004 2.10812 A44 2.24826 -0.00000 0.00004 0.00001 0.00005 2.24832 A45 1.99039 0.00002 -0.00014 0.00025 0.00011 1.99050 A46 2.08380 -0.00000 0.00011 -0.00018 -0.00007 2.08373 A47 2.20892 -0.00001 0.00003 -0.00006 -0.00003 2.20889 A48 2.11552 -0.00001 -0.00001 0.00001 -0.00000 2.11552 A49 2.08950 -0.00000 0.00009 -0.00015 -0.00006 2.08944 A50 2.07816 0.00001 -0.00008 0.00014 0.00006 2.07823 A51 2.10695 -0.00001 0.00006 -0.00009 -0.00004 2.10691 A52 2.09785 0.00001 -0.00009 0.00015 0.00006 2.09790 A53 2.07822 -0.00000 0.00003 -0.00005 -0.00002 2.07820 A54 2.08863 -0.00002 0.00007 -0.00013 -0.00006 2.08857 A55 2.10153 -0.00001 0.00007 -0.00012 -0.00006 2.10147 A56 2.09298 0.00003 -0.00014 0.00026 0.00012 2.09310 A57 2.09253 -0.00000 0.00008 -0.00012 -0.00004 2.09249 A58 2.09350 -0.00004 0.00009 -0.00018 -0.00009 2.09340 A59 2.09716 0.00004 -0.00017 0.00030 0.00013 2.09729 A60 2.08829 -0.00003 0.00013 -0.00022 -0.00009 2.08820 A61 2.09297 0.00003 -0.00015 0.00025 0.00010 2.09308 A62 2.10191 0.00000 0.00002 -0.00003 -0.00001 2.10190 A63 2.10713 0.00001 -0.00001 0.00001 -0.00001 2.10712 A64 2.08264 -0.00000 -0.00002 0.00003 0.00002 2.08266 A65 2.09338 -0.00001 0.00003 -0.00004 -0.00001 2.09337 A66 2.10011 0.00002 -0.00004 0.00009 0.00004 2.10015 A67 2.13669 0.00000 -0.00002 0.00005 0.00002 2.13672 A68 2.04576 -0.00002 0.00006 -0.00013 -0.00006 2.04570 A69 2.09372 0.00001 -0.00007 0.00012 0.00005 2.09377 A70 2.08749 -0.00000 -0.00001 -0.00002 -0.00003 2.08746 A71 2.10196 -0.00001 0.00008 -0.00010 -0.00002 2.10194 A72 2.07036 0.00000 -0.00003 0.00004 0.00002 2.07038 A73 2.07689 0.00002 -0.00007 0.00012 0.00005 2.07695 A74 2.13592 -0.00003 0.00010 -0.00017 -0.00007 2.13585 A75 2.06312 0.00002 -0.00007 0.00012 0.00005 2.06317 A76 2.10060 -0.00001 0.00005 -0.00009 -0.00004 2.10056 A77 2.11946 -0.00001 0.00002 -0.00003 -0.00001 2.11945 A78 2.08242 -0.00001 0.00004 -0.00008 -0.00004 2.08238 A79 2.11925 -0.00000 0.00001 -0.00000 0.00001 2.11926 A80 2.08152 0.00001 -0.00005 0.00008 0.00003 2.08155 A81 2.08325 -0.00001 0.00002 -0.00004 -0.00002 2.08323 A82 2.05446 -0.00001 0.00004 -0.00010 -0.00006 2.05440 A83 2.14542 0.00002 -0.00006 0.00014 0.00008 2.14550 A84 3.14236 -0.00007 0.00056 -0.00111 -0.00056 3.14180 A85 3.14168 0.00002 0.00024 0.00051 0.00075 3.14243 D1 -0.00058 0.00007 0.00098 0.00068 0.00166 0.00108 D2 3.13922 0.00004 0.00019 0.00107 0.00125 3.14048 D3 0.00885 -0.00007 -0.00095 -0.00075 -0.00170 0.00715 D4 -3.10945 -0.00002 -0.00039 -0.00013 -0.00053 -3.10998 D5 1.28479 0.00002 0.00167 -0.00045 0.00122 1.28601 D6 -0.82529 -0.00000 0.00159 -0.00049 0.00110 -0.82419 D7 -2.93242 -0.00002 0.00170 -0.00062 0.00108 -2.93134 D8 0.00851 -0.00000 -0.00023 0.00012 -0.00012 0.00839 D9 3.06147 -0.00000 0.00077 -0.00014 0.00063 3.06211 D10 -0.01010 0.00001 0.00028 -0.00005 0.00023 -0.00988 D11 3.13980 0.00000 -0.00025 0.00022 -0.00003 3.13977 D12 -3.05401 0.00001 -0.00089 0.00027 -0.00062 -3.05463 D13 0.09589 0.00001 -0.00142 0.00054 -0.00088 0.09501 D14 -1.55608 0.00000 0.00091 0.00076 0.00166 -1.55442 D15 2.58734 0.00001 0.00131 0.00051 0.00182 2.58916 D16 0.53835 0.00001 0.00114 0.00075 0.00189 0.54024 D17 1.47816 0.00000 0.00216 0.00043 0.00259 1.48075 D18 -0.66160 0.00001 0.00256 0.00019 0.00275 -0.65886 D19 -2.71059 0.00002 0.00239 0.00042 0.00282 -2.70778 D20 -0.00448 -0.00000 0.00012 -0.00015 -0.00003 -0.00451 D21 3.12911 0.00000 0.00009 0.00006 0.00015 3.12925 D22 -0.00128 0.00001 0.00004 0.00012 0.00016 -0.00113 D23 -3.13472 -0.00000 0.00007 -0.00009 -0.00002 -3.13474 D24 0.00674 -0.00001 -0.00019 -0.00004 -0.00022 0.00652 D25 3.13962 -0.00000 0.00037 -0.00032 0.00005 3.13967 D26 -0.00795 -0.00005 -0.00072 -0.00042 -0.00114 -0.00908 D27 3.13543 -0.00002 0.00007 -0.00080 -0.00073 3.13469 D28 0.01517 -0.00001 -0.00004 -0.00018 -0.00022 0.01495 D29 -3.13831 0.00001 0.00013 0.00006 0.00019 -3.13812 D30 0.94405 0.00000 0.00133 -0.00026 0.00107 0.94512 D31 3.06629 0.00000 0.00156 -0.00044 0.00112 3.06741 D32 -1.10387 0.00001 0.00130 -0.00021 0.00109 -1.10278 D33 3.06499 0.00000 0.00072 0.00021 0.00094 3.06592 D34 -1.09596 0.00000 0.00096 0.00003 0.00099 -1.09497 D35 1.01707 0.00001 0.00070 0.00026 0.00096 1.01803 D36 -1.11971 -0.00001 0.00097 -0.00028 0.00069 -1.11903 D37 1.00253 -0.00001 0.00120 -0.00046 0.00074 1.00327 D38 3.11555 0.00000 0.00094 -0.00023 0.00071 3.11626 D39 -1.04132 -0.00002 0.00036 -0.00002 0.00034 -1.04098 D40 1.07769 0.00002 0.00020 0.00020 0.00040 1.07809 D41 -3.13905 0.00000 0.00042 -0.00006 0.00036 -3.13869 D42 3.12809 -0.00003 0.00024 0.00001 0.00025 3.12834 D43 -1.03609 0.00000 0.00008 0.00023 0.00031 -1.03578 D44 1.03036 -0.00002 0.00030 -0.00004 0.00027 1.03063 D45 1.03180 -0.00000 0.00038 -0.00000 0.00038 1.03218 D46 -3.13237 0.00003 0.00022 0.00022 0.00044 -3.13193 D47 -1.06592 0.00001 0.00044 -0.00004 0.00040 -1.06552 D48 -0.03417 0.00001 0.00048 0.00008 0.00056 -0.03361 D49 -3.13698 0.00001 0.00056 -0.00007 0.00050 -3.13649 D50 2.04077 0.00000 0.00051 0.00003 0.00054 2.04132 D51 -1.06204 0.00001 0.00059 -0.00011 0.00048 -1.06157 D52 -2.14155 0.00001 0.00034 0.00023 0.00056 -2.14099 D53 1.03882 0.00001 0.00042 0.00008 0.00050 1.03931 D54 1.00505 -0.00000 -0.00043 0.00064 0.00021 1.00526 D55 3.10134 0.00000 -0.00049 0.00072 0.00023 3.10157 D56 -1.08719 -0.00001 -0.00030 0.00042 0.00012 -1.08707 D57 -1.11476 0.00001 -0.00068 0.00113 0.00045 -1.11431 D58 0.98153 0.00001 -0.00074 0.00121 0.00047 0.98201 D59 3.07619 -0.00000 -0.00056 0.00091 0.00036 3.07655 D60 3.09101 0.00001 -0.00071 0.00114 0.00043 3.09144 D61 -1.09588 0.00001 -0.00077 0.00122 0.00045 -1.09544 D62 0.99877 -0.00000 -0.00059 0.00092 0.00033 0.99910 D63 2.34185 0.00001 -0.00189 -0.00016 -0.00204 2.33980 D64 -0.80170 -0.00002 -0.00275 0.00026 -0.00249 -0.80419 D65 -1.80639 0.00000 -0.00178 -0.00040 -0.00219 -1.80858 D66 1.33325 -0.00003 -0.00265 0.00002 -0.00263 1.33062 D67 0.27931 0.00000 -0.00181 -0.00039 -0.00220 0.27711 D68 -2.86423 -0.00003 -0.00267 0.00003 -0.00265 -2.86688 D69 -0.01528 0.00006 0.00077 0.00069 0.00146 -0.01382 D70 3.13921 0.00004 0.00059 0.00043 0.00101 3.14022 D71 3.10063 0.00001 0.00016 0.00001 0.00016 3.10079 D72 -0.02807 -0.00001 -0.00002 -0.00026 -0.00028 -0.02835 D73 2.85229 -0.00000 -0.00011 0.00046 0.00036 2.85264 D74 -0.28715 -0.00000 -0.00018 0.00058 0.00040 -0.28675 D75 -0.30282 0.00001 0.00008 0.00074 0.00083 -0.30200 D76 2.84093 0.00002 0.00001 0.00086 0.00087 2.84180 D77 3.13304 0.00000 -0.00002 -0.00001 -0.00004 3.13300 D78 -0.02837 0.00000 -0.00012 0.00019 0.00007 -0.02831 D79 -0.01070 -0.00000 0.00005 -0.00013 -0.00008 -0.01078 D80 3.11108 0.00000 -0.00005 0.00007 0.00002 3.11110 D81 -3.13643 -0.00000 0.00004 -0.00003 0.00000 -3.13643 D82 -0.00381 -0.00000 0.00002 0.00003 0.00004 -0.00376 D83 0.00727 -0.00000 -0.00003 0.00008 0.00005 0.00732 D84 3.13990 -0.00000 -0.00005 0.00014 0.00009 3.13998 D85 0.00688 0.00000 -0.00004 0.00010 0.00006 0.00694 D86 3.13840 0.00000 -0.00006 0.00014 0.00008 3.13848 D87 -3.11512 -0.00000 0.00006 -0.00010 -0.00004 -3.11516 D88 0.01640 -0.00000 0.00004 -0.00006 -0.00002 0.01639 D89 3.13822 -0.00000 -0.00002 0.00004 0.00002 3.13824 D90 0.00045 -0.00000 0.00001 -0.00002 -0.00001 0.00044 D91 0.00665 -0.00000 0.00000 -0.00000 -0.00000 0.00665 D92 -3.13112 -0.00000 0.00003 -0.00006 -0.00003 -3.13115 D93 3.14159 0.00000 0.00003 -0.00009 -0.00005 3.14154 D94 0.00391 0.00000 0.00001 -0.00003 -0.00003 0.00388 D95 -0.00383 0.00000 0.00001 -0.00003 -0.00002 -0.00385 D96 -3.14151 0.00000 -0.00002 0.00002 0.00000 -3.14151 D97 -0.00010 0.00000 0.00001 -0.00000 0.00000 -0.00009 D98 -3.13267 0.00000 0.00003 -0.00007 -0.00004 -3.13271 D99 3.13757 -0.00000 0.00003 -0.00006 -0.00002 3.13754 D100 0.00500 -0.00000 0.00005 -0.00012 -0.00006 0.00493 D101 -3.10382 0.00000 -0.00021 0.00016 -0.00005 -3.10387 D102 0.03218 0.00001 -0.00015 0.00019 0.00004 0.03221 D103 0.00097 -0.00000 -0.00029 0.00030 0.00001 0.00098 D104 3.13697 0.00000 -0.00023 0.00033 0.00010 3.13707 D105 -0.02756 0.00000 0.00007 0.00020 0.00027 -0.02729 D106 3.10275 -0.00000 0.00031 -0.00028 0.00003 3.10278 D107 -3.13152 0.00001 0.00015 0.00006 0.00021 -3.13131 D108 -0.00120 -0.00000 0.00039 -0.00042 -0.00004 -0.00124 D109 3.13918 0.00000 0.00010 -0.00010 0.00000 3.13918 D110 0.00006 0.00000 0.00003 -0.00004 -0.00000 0.00006 D111 0.00323 -0.00000 0.00004 -0.00013 -0.00008 0.00314 D112 -3.13588 -0.00000 -0.00003 -0.00006 -0.00009 -3.13597 D113 -3.14002 0.00000 0.00007 -0.00006 0.00001 -3.14001 D114 0.00110 -0.00000 -0.00000 0.00000 -0.00000 0.00110 D115 -0.00092 0.00000 0.00014 -0.00013 0.00001 -0.00090 D116 3.14020 -0.00000 0.00007 -0.00006 0.00000 3.14021 D117 0.00069 -0.00000 -0.00005 0.00001 -0.00004 0.00066 D118 3.14124 -0.00000 -0.00004 -0.00004 -0.00008 3.14116 D119 -3.14042 -0.00000 0.00002 -0.00005 -0.00003 -3.14045 D120 0.00013 -0.00000 0.00003 -0.00010 -0.00007 0.00005 D121 3.13086 -0.00001 0.00001 -0.00020 -0.00019 3.13067 D122 0.00037 0.00000 -0.00022 0.00027 0.00005 0.00042 D123 -0.00971 -0.00000 0.00001 -0.00015 -0.00015 -0.00986 D124 -3.14020 0.00000 -0.00023 0.00032 0.00009 -3.14010 Item Value Threshold Converged? Maximum Force 0.000121 0.000002 NO RMS Force 0.000024 0.000001 NO Maximum Displacement 0.011500 0.000006 NO RMS Displacement 0.002568 0.000004 NO Predicted change in Energy=-7.243088D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996225 7.982663 6.706217 2 9 0 -2.012754 10.798363 2.824178 3 9 0 2.464127 9.472939 0.054781 4 8 0 1.049201 8.394581 4.508869 5 7 0 1.082878 11.160858 5.095764 6 7 0 2.108999 10.877033 5.924431 7 7 0 2.699370 12.492528 4.454270 8 7 0 -0.529723 7.362039 6.476589 9 7 0 3.815687 4.264009 11.911143 10 6 0 3.050598 11.702465 5.501607 11 6 0 1.452741 12.116493 4.225070 12 6 0 -0.144512 10.404648 5.145116 13 6 0 -0.084023 9.168104 4.205551 14 6 0 -1.387760 8.322924 4.373011 15 6 0 -1.377177 7.100589 3.447767 16 6 0 -1.520330 7.874567 5.800307 17 6 0 -2.201888 7.295142 8.061690 18 6 0 -0.888433 7.035233 7.764351 19 6 0 3.016570 4.736480 11.210021 20 6 0 0.111705 6.450238 8.663658 21 6 0 -0.089100 6.418277 10.052064 22 6 0 0.858173 5.853895 10.891508 23 6 0 2.034766 5.315888 10.348527 24 6 0 2.251277 5.349589 8.963562 25 6 0 1.294408 5.913247 8.133314 26 6 0 0.063442 9.644431 2.769381 27 6 0 1.203938 9.322151 2.034038 28 6 0 1.351091 9.798326 0.739135 29 6 0 0.395369 10.597884 0.128332 30 6 0 -0.747893 10.925730 0.851436 31 6 0 -0.892871 10.448544 2.145112 32 1 0 4.023951 11.739252 5.971987 33 1 0 0.791021 12.503030 3.463134 34 1 0 0.848449 7.941071 5.352949 35 1 0 -2.242315 8.958014 4.125719 36 1 0 -2.740073 7.101960 8.979155 37 1 0 -0.984354 6.853869 10.484450 38 1 0 0.699013 5.834479 11.964711 39 1 0 3.162700 4.932243 8.547775 40 1 0 1.453210 5.934430 7.060505 41 1 0 1.972383 8.704337 2.481952 42 1 0 0.544706 10.953165 -0.885537 43 1 0 -1.527929 11.547620 0.425025 44 1 0 -0.975030 11.057605 4.874778 45 1 0 -0.276305 10.079375 6.178250 46 1 0 -0.498756 6.483840 3.651198 47 1 0 -2.274110 6.495517 3.602333 48 1 0 -1.347569 7.413350 2.400776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895469 0.000000 3 F 8.733726 5.428514 0.000000 4 O 4.622066 4.241689 4.796224 0.000000 5 N 5.416047 3.856740 5.492579 2.828050 0.000000 6 N 5.920463 5.158159 6.045691 3.047878 1.349137 7 N 7.605916 5.266071 5.341232 4.418055 2.190412 8 N 2.553729 5.229514 7.393149 2.725999 4.351803 9 N 9.344613 12.619090 13.020483 8.916767 10.073935 10 C 7.200839 5.798582 5.914612 3.991643 2.080857 11 C 6.560331 3.963536 5.040098 3.754467 1.344673 12 C 4.054049 3.005344 5.795221 2.422836 1.442489 13 C 4.017403 2.878530 4.880049 1.405183 2.474915 14 C 2.854258 2.986185 5.899718 2.441797 3.831487 15 C 3.743911 3.803466 5.647655 2.947484 5.025291 16 C 1.735115 4.201001 7.172291 2.922451 4.251209 17 C 1.714923 6.303956 9.519720 4.939725 5.876237 18 C 2.541665 6.311145 8.753258 4.024974 5.294167 19 C 8.183866 11.504907 12.131719 7.884014 9.077221 20 C 3.979840 7.584131 9.422492 4.682055 5.988571 21 C 4.700359 8.667638 10.760836 5.994040 6.959204 22 C 6.074924 9.887963 11.537383 6.872384 7.861616 23 C 6.759363 10.151640 11.109754 6.674676 7.915888 24 C 6.290068 9.250034 9.819047 5.528223 7.077843 25 C 4.972788 7.936536 8.905186 4.399289 6.067032 26 C 5.255637 2.375953 3.627912 2.357894 2.958184 27 C 6.423773 3.626380 2.351227 2.647474 3.573466 28 C 7.602753 4.082025 1.346501 4.033922 4.572597 29 C 7.849259 3.620336 2.355986 4.946832 5.046285 30 C 6.927850 2.346871 3.614185 4.797194 4.628317 31 C 5.595387 1.355596 4.073171 3.684801 3.621785 32 H 7.995870 6.872829 6.525530 4.709212 3.122855 33 H 6.730122 3.342948 4.857736 4.247302 2.133562 34 H 4.076100 4.769202 5.746965 0.979001 3.238538 35 H 2.859836 2.265744 6.244059 3.361300 4.104925 36 H 2.451020 7.216380 10.599514 6.001078 6.794876 37 H 4.426832 8.677351 11.292898 6.497439 7.201496 38 H 6.776521 10.749102 12.577776 7.890902 8.700581 39 H 7.115389 9.693103 9.655924 5.724283 7.418739 40 H 4.911033 7.322378 7.913480 3.567410 5.595794 41 H 6.561425 4.514795 2.593014 2.248690 3.695636 42 H 8.888015 4.508497 2.599893 5.991701 6.009054 43 H 7.370087 2.559761 4.514187 5.767238 5.364857 44 H 4.110312 2.312799 6.129546 3.364981 2.072313 45 H 3.474610 3.844737 6.736067 2.717044 2.046646 46 H 4.221015 4.646640 5.536028 2.604362 5.144204 47 H 3.516696 4.380447 6.625787 3.933529 5.938443 48 H 4.645322 3.475637 4.926928 3.339368 5.216689 6 7 8 9 10 6 N 0.000000 7 N 2.262683 0.000000 8 N 4.429776 6.390519 0.000000 9 N 9.082158 11.160629 7.616742 0.000000 10 C 1.321637 1.358115 5.710392 9.848763 0.000000 11 C 2.203353 1.322127 5.621773 11.239250 2.086651 12 C 2.430801 3.595021 3.343453 9.958401 3.467007 13 C 3.268690 4.342918 2.935666 9.931467 4.234217 14 C 4.599750 5.839249 2.466692 10.018687 5.691576 15 C 5.705157 6.834054 3.155994 10.326701 6.708256 16 C 4.711925 6.398691 1.304356 8.879838 5.969540 17 C 5.998464 8.003039 2.305028 7.759978 7.318956 18 C 5.208582 7.321956 1.376155 6.855969 6.512989 19 C 8.152763 10.290630 6.471100 1.163352 9.006225 20 C 5.575757 7.805397 2.454807 5.389364 6.798642 21 C 6.461386 8.718222 3.724091 4.831605 7.647680 22 C 7.174144 9.428653 4.867470 3.509171 8.250062 23 C 7.106650 9.310646 5.074962 2.592276 8.081640 24 C 6.309453 8.459083 4.238980 3.509145 7.278947 25 C 5.493806 7.667870 2.858529 4.832062 6.597358 26 C 3.957013 4.230676 4.393695 11.251671 4.541327 27 C 4.286251 4.259710 5.155956 11.400142 4.593482 28 C 5.350264 4.783180 6.510863 12.708920 5.403259 29 C 6.050556 5.254697 7.185183 13.807650 6.094459 30 C 5.822326 5.226747 6.662570 13.693863 6.054414 31 C 4.845419 4.734372 5.331049 12.481761 5.328163 32 H 2.100649 2.150676 6.336448 9.549671 1.081679 33 H 3.230931 2.150409 6.103693 12.181910 3.146739 34 H 3.245836 4.994927 1.870082 8.083019 4.361151 35 H 5.084479 6.084487 3.317634 10.924554 6.118823 36 H 6.862654 8.894963 3.349048 7.721950 8.172506 37 H 6.822643 9.040319 4.065449 5.637660 8.038560 38 H 7.993773 10.234148 5.827754 3.490401 9.040737 39 H 6.582761 8.609841 4.881363 3.490727 7.424796 40 H 5.113713 7.166173 2.512180 5.648035 6.184823 41 H 4.073074 4.332313 4.900962 10.584136 4.389718 42 H 6.987738 5.960349 8.261446 14.805376 6.901924 43 H 6.627246 5.915887 7.425424 14.612875 6.838023 44 H 3.262761 3.966995 4.052320 10.891021 4.124856 45 H 2.527916 4.201198 2.745385 9.133944 3.763050 46 H 5.591791 6.853997 2.958890 9.579601 6.576927 47 H 6.618268 7.837439 3.472045 10.540474 7.685835 48 H 6.030017 6.811211 4.157374 11.270521 6.881535 11 12 13 14 15 11 C 0.000000 12 C 2.515574 0.000000 13 C 3.324910 1.554182 0.000000 14 C 4.741466 2.544678 1.562722 0.000000 15 C 5.811362 3.913727 2.553645 1.533066 0.000000 16 C 5.414283 2.953551 2.505886 1.501923 2.480721 17 C 7.163895 4.733733 4.781542 3.914779 4.691085 18 C 6.620182 4.332063 4.226260 3.661784 4.344656 19 C 10.281036 8.882773 8.849609 8.888499 9.227492 20 C 7.321604 5.299353 5.224923 4.915790 5.463080 21 C 8.294625 6.322371 6.460905 6.129098 6.763241 22 C 9.165972 7.398362 7.521552 7.323327 7.871488 23 C 9.169717 7.597383 7.554138 7.514169 7.902342 24 C 8.299515 6.773032 6.532485 6.569358 6.830496 25 C 7.333465 5.583235 5.284079 5.209649 5.522816 26 C 3.187518 2.503056 1.520269 2.534561 3.001121 27 C 3.559617 3.559343 2.529435 3.631273 3.687292 28 C 4.187598 4.692241 3.804309 4.783635 4.696586 29 C 4.495273 5.049449 4.347160 5.135396 5.137279 30 C 4.200251 4.367067 3.844483 4.425552 4.665687 31 C 3.551081 3.092247 2.557180 3.118767 3.624950 32 H 3.131318 4.454321 5.158154 6.596563 7.553878 33 H 1.080662 2.847365 3.526842 4.800859 5.821313 34 H 4.367085 2.664278 1.921363 2.471178 3.047874 35 H 4.862026 2.744575 2.169961 1.093049 2.158266 36 H 8.082485 5.687227 5.840450 4.953390 5.696819 37 H 8.533140 6.466982 6.752100 6.298456 7.051956 38 H 9.996692 8.252567 8.481201 8.257172 8.857310 39 H 8.557055 7.243132 6.880308 7.045002 7.163957 40 H 6.801294 5.119012 4.579356 4.582427 4.735281 41 H 3.866691 3.803254 2.722991 3.874550 3.837233 42 H 5.319415 6.094643 5.431475 6.189097 6.108477 43 H 4.862957 5.049701 4.694607 5.099500 5.379199 44 H 2.727167 1.090502 2.193620 2.810799 4.225643 45 H 3.309738 1.091118 2.181497 2.753060 4.188152 46 H 5.988694 4.210703 2.772108 2.166465 1.092422 47 H 6.772931 4.711334 3.507574 2.172321 1.092928 48 H 5.769691 4.233983 2.816544 2.172246 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.431894 0.000000 18 C 2.227385 1.371542 0.000000 19 C 7.726323 6.609920 5.692623 0.000000 20 C 3.590408 2.535535 1.466713 4.226012 0.000000 21 C 4.716635 3.032220 2.500640 3.716785 1.403216 22 C 5.971660 4.410106 3.771645 2.451274 2.424079 23 C 6.314417 5.205411 4.263708 1.428924 2.797088 24 C 5.532334 4.942593 3.759957 2.451154 2.424694 25 C 4.148789 3.760166 2.481890 3.717089 1.403001 26 C 3.850619 6.217669 5.715217 10.200654 6.704304 27 C 4.868461 7.213945 6.514944 10.416942 7.307032 28 C 6.128733 8.515245 7.874249 11.748853 8.691595 29 C 6.577055 8.977306 8.523462 12.807443 9.493957 30 C 5.864944 8.202623 7.933732 12.640343 9.044320 31 C 4.514367 6.831059 6.574691 11.405437 7.712786 32 H 6.760497 7.929568 7.033625 8.802877 7.108054 33 H 5.676917 7.564808 7.156663 11.193151 8.008945 34 H 2.411570 4.130262 3.106793 7.019647 3.704885 35 H 2.121170 4.273013 4.332403 9.780825 5.694140 36 H 3.491386 1.081067 2.215576 6.611445 2.942264 37 H 4.823929 2.747158 2.727826 4.584450 2.163226 38 H 6.862021 5.077631 4.648099 2.673244 3.408966 39 H 6.175486 5.882038 4.631198 2.673431 3.409738 40 H 3.767515 4.026617 2.681503 4.593219 2.153090 41 H 4.888665 7.109419 6.234894 9.644346 6.837878 42 H 7.644779 10.048770 9.603366 13.822439 10.566502 43 H 6.510379 8.766780 8.639230 13.541057 9.825821 44 H 3.359417 5.081113 4.953443 9.799224 6.063367 45 H 2.559612 3.873908 3.486719 8.044145 4.415703 46 H 2.756158 4.797010 4.168202 8.517428 5.049608 47 H 2.702046 4.531057 4.419705 9.431990 5.595639 48 H 3.435023 5.726236 5.396454 10.188923 6.502365 21 22 23 24 25 21 C 0.000000 22 C 1.385828 0.000000 23 C 2.411215 1.403086 0.000000 24 C 2.793617 2.431468 1.402192 0.000000 25 C 2.418833 2.793109 2.410838 1.386586 0.000000 26 C 7.966732 8.998262 8.947953 7.848577 6.648969 27 C 8.625148 9.518567 9.266668 8.055834 6.987845 28 C 10.011470 10.902852 10.625445 9.393763 8.352900 29 C 10.778882 11.771388 11.620650 10.442714 9.318467 30 C 10.266581 11.362482 11.375774 10.290527 9.073132 31 C 8.911173 10.033763 10.109958 9.076138 7.823789 32 H 7.866194 8.298269 8.023127 7.274592 6.787053 33 H 9.011816 9.969767 10.030481 9.141049 8.092541 34 H 5.027881 5.918787 5.766692 4.660497 3.470069 35 H 6.797658 8.063775 8.383426 7.524481 6.151408 36 H 2.940445 4.261706 5.278667 5.290050 4.290166 37 H 1.085439 2.135544 3.391009 3.878822 3.406665 38 H 2.149456 1.085115 2.159913 3.413435 3.878183 39 H 3.878838 3.413703 2.159196 1.085241 2.150503 40 H 3.400332 3.877775 3.395864 2.144896 1.084706 41 H 8.172049 8.949141 8.565540 7.303655 6.339379 42 H 11.857404 12.837430 12.657147 11.459372 10.358692 43 H 11.002739 12.151512 12.247578 11.207345 9.956378 44 H 7.008033 8.163349 8.484581 7.727137 6.498678 45 H 5.333396 6.430904 6.739663 6.042971 4.862719 46 H 6.414297 7.393252 7.255140 6.088548 4.861108 47 H 6.810233 7.959583 8.091297 7.108802 5.796822 48 H 7.817681 8.910092 8.888548 7.764082 6.487861 26 27 28 29 30 26 C 0.000000 27 C 1.394749 0.000000 28 C 2.409071 1.387505 0.000000 29 C 2.827435 2.431665 1.387724 0.000000 30 C 2.445097 2.789203 2.385243 1.391909 0.000000 31 C 1.396727 2.382794 2.726705 2.397763 1.386478 32 H 5.507321 5.413159 6.188224 6.972635 7.046442 33 H 3.030222 3.511524 3.879339 3.860962 3.417176 34 H 3.192568 3.612329 4.998932 5.878823 5.632061 35 H 2.761764 4.047763 5.008756 5.062179 4.101967 36 H 7.272218 8.289700 9.586759 10.019459 9.200533 37 H 8.270877 9.071411 10.444869 11.098219 10.460923 38 H 9.973655 10.537413 11.922703 12.762528 12.309316 39 H 8.074649 8.095480 9.377395 10.518775 10.509436 40 H 5.840317 6.066643 7.409442 8.421511 8.265014 41 H 2.147195 1.082972 2.149471 3.407642 3.872088 42 H 3.911883 3.408623 2.150226 1.084646 2.165327 43 H 3.413297 3.873594 3.383408 2.165433 1.084910 44 H 2.740106 3.978631 4.909192 4.961662 4.031906 45 H 3.453258 4.465311 5.684310 6.109133 5.414209 46 H 3.329115 3.683800 4.784126 5.489572 5.256531 47 H 4.009192 4.748287 5.678779 6.002017 5.433558 48 H 2.665435 3.207523 3.966349 4.282883 3.885469 31 32 33 34 35 31 C 0.000000 32 H 6.362865 0.000000 33 H 2.965398 4.162877 0.000000 34 H 4.428299 4.989309 4.938235 0.000000 35 H 2.822319 7.100006 4.712460 3.477511 0.000000 36 H 7.830449 8.734963 8.489209 5.170201 5.220013 37 H 9.081554 8.325408 9.184980 5.556391 6.814935 38 H 10.965775 9.046232 10.805316 6.940855 8.936312 39 H 9.373971 7.328834 9.423123 4.961423 8.060744 40 H 7.074066 6.441238 7.518383 2.703348 5.604634 41 H 3.371261 5.059643 4.097365 3.176228 4.531004 42 H 3.392064 7.729730 4.623169 6.934239 6.071310 43 H 2.137747 7.850406 3.939599 6.552770 4.572914 44 H 2.797997 5.163170 2.683455 3.642321 2.564250 45 H 4.096663 4.614103 3.792775 2.553142 3.055409 46 H 4.259402 7.311655 6.158696 2.614276 3.063773 47 H 4.433704 8.530979 6.745710 3.860656 2.517704 48 H 3.079694 7.766608 5.622011 3.717030 2.482335 36 37 38 39 40 36 H 0.000000 37 H 2.325943 0.000000 38 H 4.727300 2.462530 0.000000 39 H 6.303689 4.964011 4.308044 0.000000 40 H 4.756887 4.302381 4.962867 2.477642 0.000000 41 H 8.184651 8.729633 9.989008 7.241530 5.376344 42 H 11.087548 12.182728 13.833063 11.493162 9.442069 43 H 9.716292 11.113901 13.067655 11.477991 9.188290 44 H 5.967278 7.009986 8.963850 8.254197 6.076238 45 H 4.772863 5.426654 7.242480 6.628300 4.577135 46 H 5.813149 6.860471 8.424418 6.307945 3.966786 47 H 5.430941 7.011093 8.899764 7.513996 5.115338 48 H 6.731353 8.111149 9.907078 8.017731 5.634238 41 42 43 44 45 41 H 0.000000 42 H 4.293655 0.000000 43 H 4.956550 2.523244 0.000000 44 H 4.466624 5.958334 4.510667 0.000000 45 H 4.539817 7.164821 6.068106 1.773186 0.000000 46 H 3.521970 6.453344 6.091737 4.758499 4.400380 47 H 4.915979 6.925122 6.014633 4.911147 4.844647 48 H 3.563049 5.187566 4.585663 4.420414 4.746009 46 47 48 46 H 0.000000 47 H 1.776065 0.000000 48 H 1.774269 1.773312 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326003 0.0737546 0.0661854 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8222367037 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7678318609 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.001314 0.000782 -0.000893 Rot= 1.000000 -0.000027 -0.000002 0.000039 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40164843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2371. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3505 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2371. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2950 892. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406422 A.U. after 8 cycles NFock= 8 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 -0.000019808 0.000034414 0.000014414 2 9 0.000003535 -0.000018085 -0.000005249 3 9 -0.000004361 0.000002983 0.000007922 4 8 -0.000031922 -0.000020471 0.000014893 5 7 -0.000025513 0.000036524 -0.000020723 6 7 0.000005424 0.000015889 -0.000004684 7 7 -0.000002221 0.000016261 -0.000009122 8 7 -0.000016925 -0.000003790 0.000018332 9 7 0.000033406 0.000000399 0.000035361 10 6 0.000011654 -0.000035031 0.000034625 11 6 0.000014583 0.000000718 -0.000018182 12 6 -0.000007789 -0.000020618 0.000018932 13 6 0.000050997 0.000010820 -0.000021793 14 6 -0.000097936 -0.000058041 -0.000016161 15 6 0.000039342 0.000016662 -0.000006488 16 6 0.000082472 -0.000000275 -0.000027496 17 6 -0.000007083 -0.000013875 -0.000021909 18 6 -0.000002218 0.000007049 0.000003648 19 6 -0.000046687 -0.000004754 -0.000051975 20 6 -0.000006212 0.000009977 0.000008910 21 6 -0.000011098 -0.000002126 -0.000006194 22 6 0.000015310 -0.000007133 0.000023091 23 6 0.000000894 0.000013242 0.000015526 24 6 0.000028173 -0.000011845 0.000003001 25 6 0.000008012 0.000001255 -0.000001547 26 6 -0.000022392 0.000016101 0.000025549 27 6 -0.000005904 0.000015048 -0.000015347 28 6 0.000041842 -0.000014411 0.000005098 29 6 -0.000038028 0.000006262 0.000017899 30 6 0.000006103 0.000010149 -0.000028539 31 6 0.000017209 -0.000014260 0.000035102 32 1 -0.000000869 0.000004782 0.000001485 33 1 -0.000019064 -0.000004595 0.000013746 34 1 0.000011416 0.000024613 -0.000023351 35 1 0.000001165 -0.000010237 0.000001037 36 1 0.000002142 -0.000007825 -0.000005181 37 1 0.000002238 -0.000008812 -0.000002965 38 1 -0.000001417 0.000001271 -0.000006885 39 1 -0.000004633 0.000004980 0.000002647 40 1 -0.000006252 0.000001870 0.000004655 41 1 0.000007180 -0.000005387 -0.000004212 42 1 0.000003177 0.000002792 -0.000004753 43 1 0.000006031 -0.000001574 -0.000000793 44 1 0.000002799 -0.000011314 0.000004013 45 1 -0.000006751 0.000016382 -0.000003670 46 1 -0.000007190 -0.000007918 -0.000006820 47 1 -0.000003702 0.000003889 -0.000001348 48 1 0.000000872 0.000008044 0.000005500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097936 RMS 0.000020372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065844 RMS 0.000011572 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= -5.43D-07 DEPred=-7.24D-07 R= 7.50D-01 Trust test= 7.50D-01 RLast= 1.00D-02 DXMaxT set to 6.31D-02 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00192 0.00328 0.00371 0.00801 0.00968 Eigenvalues --- 0.01130 0.01203 0.01318 0.01610 0.01689 Eigenvalues --- 0.01780 0.01803 0.01888 0.02046 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 --- 0.02289 0.02371 0.02464 0.02508 0.02541 Eigenvalues --- 0.03023 0.04472 0.04568 0.04846 0.05041 Eigenvalues --- 0.05420 0.05571 0.05631 0.05641 0.05977 Eigenvalues --- 0.06829 0.08223 0.08345 0.09422 0.12608 Eigenvalues --- 0.15656 0.15921 0.15985 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16027 0.16131 0.16385 0.17095 Eigenvalues --- 0.18873 0.19618 0.21411 0.21988 0.22064 Eigenvalues --- 0.22500 0.22914 0.23282 0.23554 0.23777 Eigenvalues --- 0.23939 0.24388 0.24650 0.24968 0.24993 Eigenvalues --- 0.25001 0.25055 0.25283 0.25759 0.25890 Eigenvalues --- 0.26699 0.28107 0.29171 0.30078 0.30625 Eigenvalues --- 0.31174 0.33143 0.33885 0.34442 0.34486 Eigenvalues --- 0.34533 0.34599 0.34762 0.34978 0.35283 Eigenvalues --- 0.35360 0.35389 0.35392 0.35430 0.35434 Eigenvalues --- 0.35643 0.35881 0.35911 0.36090 0.36371 Eigenvalues --- 0.39393 0.41008 0.41541 0.41880 0.42331 Eigenvalues --- 0.42855 0.43413 0.44548 0.45370 0.46166 Eigenvalues --- 0.46556 0.46781 0.46889 0.47063 0.47472 Eigenvalues --- 0.47779 0.47854 0.48844 0.49636 0.52327 Eigenvalues --- 0.52716 0.53939 0.54266 0.56137 0.59759 Eigenvalues --- 0.63930 0.65268 1.26001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.01205230D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08228 0.16365 -0.08748 -0.13982 -0.06874 RFO-DIIS coefs: -0.02273 0.02943 0.01995 0.00929 0.01417 Iteration 1 RMS(Cart)= 0.00142672 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00002 0.00005 0.00002 0.00007 3.27896 R2 3.24074 -0.00000 -0.00004 0.00003 -0.00001 3.24073 R3 2.56171 -0.00001 0.00000 0.00000 0.00000 2.56171 R4 2.54452 -0.00001 -0.00002 -0.00003 -0.00005 2.54447 R5 2.65541 -0.00002 -0.00002 -0.00005 -0.00007 2.65534 R6 1.85004 -0.00003 -0.00004 -0.00006 -0.00010 1.84995 R7 2.54950 0.00001 0.00006 -0.00008 -0.00002 2.54948 R8 2.54106 -0.00000 -0.00003 0.00006 0.00003 2.54110 R9 2.72591 0.00001 0.00006 -0.00005 0.00002 2.72593 R10 2.49753 -0.00001 0.00002 -0.00004 -0.00002 2.49751 R11 2.56647 0.00003 0.00002 0.00004 0.00006 2.56653 R12 2.49846 0.00002 0.00010 -0.00012 -0.00001 2.49844 R13 2.46488 0.00001 0.00004 -0.00001 0.00003 2.46490 R14 2.60056 0.00001 0.00002 -0.00001 0.00001 2.60057 R15 2.19842 0.00004 0.00003 0.00001 0.00004 2.19845 R16 2.04408 0.00000 0.00003 -0.00004 -0.00000 2.04407 R17 2.04216 -0.00000 -0.00001 0.00001 -0.00000 2.04215 R18 2.93698 0.00001 0.00016 -0.00009 0.00007 2.93705 R19 2.06075 -0.00001 -0.00006 0.00003 -0.00003 2.06072 R20 2.06191 -0.00001 -0.00005 0.00003 -0.00003 2.06189 R21 2.95312 0.00003 0.00030 -0.00010 0.00020 2.95332 R22 2.87289 -0.00003 0.00013 -0.00017 -0.00005 2.87285 R23 2.89707 -0.00002 -0.00000 -0.00005 -0.00005 2.89703 R24 2.83822 -0.00000 0.00017 -0.00018 -0.00001 2.83821 R25 2.06556 -0.00001 -0.00006 0.00002 -0.00004 2.06552 R26 2.06438 -0.00000 0.00000 -0.00001 -0.00001 2.06437 R27 2.06534 0.00000 -0.00006 0.00005 -0.00001 2.06533 R28 2.06568 -0.00000 0.00003 -0.00004 -0.00001 2.06567 R29 2.59184 -0.00000 -0.00001 0.00001 0.00000 2.59184 R30 2.04292 -0.00000 0.00002 -0.00003 -0.00001 2.04291 R31 2.77169 0.00002 -0.00001 0.00008 0.00007 2.77175 R32 2.70028 -0.00002 -0.00009 0.00003 -0.00006 2.70022 R33 2.65169 0.00001 0.00010 -0.00007 0.00003 2.65173 R34 2.65129 0.00001 0.00014 -0.00009 0.00005 2.65134 R35 2.61884 0.00002 -0.00007 0.00009 0.00002 2.61886 R36 2.05118 -0.00001 -0.00002 -0.00000 -0.00002 2.05116 R37 2.65145 -0.00000 0.00014 -0.00012 0.00002 2.65147 R38 2.05057 -0.00001 0.00001 -0.00003 -0.00001 2.05056 R39 2.64976 0.00000 0.00008 -0.00006 0.00002 2.64977 R40 2.62027 0.00001 -0.00007 0.00009 0.00001 2.62028 R41 2.05081 -0.00001 0.00003 -0.00004 -0.00001 2.05080 R42 2.04980 -0.00001 -0.00000 -0.00002 -0.00002 2.04978 R43 2.63569 0.00001 0.00005 -0.00002 0.00003 2.63572 R44 2.63943 -0.00003 -0.00002 -0.00005 -0.00007 2.63936 R45 2.62200 -0.00001 0.00005 -0.00006 -0.00001 2.62200 R46 2.04652 0.00001 0.00000 0.00002 0.00002 2.04654 R47 2.62242 0.00002 0.00005 0.00001 0.00006 2.62248 R48 2.63033 -0.00002 -0.00003 -0.00001 -0.00004 2.63028 R49 2.04968 0.00001 0.00002 0.00000 0.00002 2.04970 R50 2.62006 0.00002 0.00000 0.00003 0.00003 2.62009 R51 2.05018 -0.00000 -0.00001 -0.00001 -0.00001 2.05017 A1 1.56450 -0.00000 0.00011 -0.00012 -0.00001 1.56449 A2 1.85016 -0.00000 -0.00024 0.00030 0.00006 1.85022 A3 1.91561 -0.00000 -0.00017 0.00019 0.00001 1.91562 A4 2.11281 -0.00002 0.00016 -0.00024 -0.00008 2.11273 A5 2.25076 0.00002 0.00003 0.00003 0.00006 2.25081 A6 1.78644 0.00002 0.00035 -0.00035 0.00000 1.78644 A7 1.78450 0.00000 0.00025 -0.00026 -0.00001 1.78449 A8 1.96116 0.00001 -0.00004 0.00004 -0.00000 1.96116 A9 2.01063 -0.00001 -0.00038 0.00038 -0.00000 2.01063 A10 2.12142 0.00001 0.00018 -0.00018 0.00000 2.12142 A11 2.15111 0.00000 0.00020 -0.00020 -0.00000 2.15110 A12 1.92755 -0.00000 -0.00004 0.00004 -0.00001 1.92754 A13 2.14398 -0.00002 -0.00011 -0.00002 -0.00013 2.14385 A14 2.21162 0.00002 0.00015 -0.00002 0.00014 2.21176 A15 1.94260 -0.00002 -0.00013 0.00004 -0.00010 1.94251 A16 1.90249 0.00001 0.00008 -0.00008 -0.00000 1.90249 A17 1.86654 0.00000 0.00019 -0.00008 0.00012 1.86666 A18 1.93496 0.00000 -0.00005 -0.00004 -0.00009 1.93487 A19 1.91764 0.00002 0.00009 0.00008 0.00017 1.91781 A20 1.89783 -0.00001 -0.00017 0.00008 -0.00010 1.89774 A21 1.91651 0.00001 0.00014 -0.00005 0.00009 1.91660 A22 1.93046 -0.00000 0.00009 -0.00011 -0.00002 1.93044 A23 1.87357 0.00000 -0.00004 0.00006 0.00001 1.87358 A24 1.91033 0.00001 0.00007 -0.00001 0.00006 1.91039 A25 1.90243 -0.00001 -0.00018 -0.00001 -0.00019 1.90225 A26 1.93009 0.00000 -0.00009 0.00012 0.00003 1.93012 A27 1.93991 -0.00001 -0.00015 0.00007 -0.00008 1.93983 A28 1.91445 -0.00002 0.00024 -0.00040 -0.00016 1.91429 A29 1.88994 0.00001 0.00004 0.00001 0.00005 1.88999 A30 1.91360 0.00004 0.00023 0.00009 0.00032 1.91392 A31 1.90934 -0.00001 -0.00020 0.00013 -0.00007 1.90928 A32 1.89593 -0.00001 -0.00016 0.00009 -0.00007 1.89587 A33 1.92123 0.00002 0.00003 0.00016 0.00018 1.92141 A34 1.92879 -0.00001 -0.00009 -0.00001 -0.00010 1.92869 A35 1.92850 -0.00002 0.00001 -0.00014 -0.00012 1.92838 A36 1.89759 -0.00000 0.00003 -0.00001 0.00002 1.89761 A37 1.89454 0.00000 0.00002 0.00001 0.00003 1.89457 A38 1.89240 0.00001 -0.00001 -0.00001 -0.00002 1.89238 A39 1.98207 -0.00001 -0.00008 0.00006 -0.00001 1.98206 A40 2.15633 -0.00006 0.00001 -0.00019 -0.00018 2.15615 A41 2.14478 0.00007 0.00006 0.00013 0.00019 2.14497 A42 1.92644 0.00001 -0.00013 0.00015 0.00002 1.92646 A43 2.10812 -0.00000 0.00005 -0.00005 0.00001 2.10812 A44 2.24832 -0.00001 0.00007 -0.00010 -0.00003 2.24829 A45 1.99050 -0.00001 0.00014 -0.00014 -0.00000 1.99049 A46 2.08373 0.00001 -0.00009 0.00010 0.00001 2.08374 A47 2.20889 -0.00000 -0.00004 0.00004 -0.00001 2.20889 A48 2.11552 0.00001 -0.00002 0.00007 0.00004 2.11556 A49 2.08944 -0.00000 -0.00008 0.00005 -0.00002 2.08942 A50 2.07823 -0.00001 0.00010 -0.00012 -0.00002 2.07821 A51 2.10691 0.00000 -0.00006 0.00007 0.00001 2.10692 A52 2.09790 -0.00000 0.00009 -0.00009 0.00001 2.09791 A53 2.07820 -0.00000 -0.00003 0.00001 -0.00002 2.07819 A54 2.08857 -0.00000 -0.00007 0.00005 -0.00002 2.08855 A55 2.10147 -0.00000 -0.00007 0.00006 -0.00001 2.10146 A56 2.09310 0.00000 0.00014 -0.00010 0.00003 2.09314 A57 2.09249 0.00000 -0.00007 0.00005 -0.00002 2.09247 A58 2.09340 -0.00001 -0.00008 0.00006 -0.00002 2.09338 A59 2.09729 0.00001 0.00015 -0.00011 0.00004 2.09733 A60 2.08820 -0.00001 -0.00010 0.00006 -0.00004 2.08816 A61 2.09308 0.00000 0.00013 -0.00010 0.00003 2.09311 A62 2.10190 0.00000 -0.00003 0.00004 0.00001 2.10190 A63 2.10712 0.00001 -0.00002 0.00005 0.00003 2.10715 A64 2.08266 -0.00001 0.00008 -0.00014 -0.00006 2.08260 A65 2.09337 0.00000 -0.00006 0.00009 0.00003 2.09340 A66 2.10015 0.00001 0.00011 -0.00005 0.00006 2.10021 A67 2.13672 -0.00002 -0.00004 -0.00001 -0.00005 2.13667 A68 2.04570 0.00000 -0.00006 0.00005 -0.00001 2.04569 A69 2.09377 0.00000 0.00004 -0.00000 0.00003 2.09380 A70 2.08746 0.00000 -0.00003 0.00005 0.00001 2.08747 A71 2.10194 -0.00001 -0.00000 -0.00004 -0.00005 2.10189 A72 2.07038 0.00000 0.00002 0.00001 0.00002 2.07040 A73 2.07695 0.00001 0.00004 0.00001 0.00005 2.07700 A74 2.13585 -0.00001 -0.00006 -0.00001 -0.00007 2.13578 A75 2.06317 0.00001 0.00004 0.00002 0.00005 2.06322 A76 2.10056 -0.00000 -0.00003 -0.00002 -0.00005 2.10051 A77 2.11945 -0.00000 -0.00001 0.00000 -0.00000 2.11945 A78 2.08238 -0.00001 -0.00003 -0.00001 -0.00004 2.08234 A79 2.11926 -0.00000 0.00000 0.00000 0.00000 2.11926 A80 2.08155 0.00001 0.00003 0.00001 0.00003 2.08158 A81 2.08323 -0.00001 -0.00006 0.00003 -0.00003 2.08320 A82 2.05440 0.00001 -0.00000 0.00001 0.00000 2.05441 A83 2.14550 0.00000 0.00007 -0.00004 0.00003 2.14553 A84 3.14180 -0.00002 0.00051 -0.00056 -0.00006 3.14174 A85 3.14243 -0.00003 0.00010 -0.00135 -0.00125 3.14118 D1 0.00108 -0.00002 -0.00005 -0.00017 -0.00022 0.00087 D2 3.14048 -0.00001 0.00035 -0.00043 -0.00009 3.14039 D3 0.00715 0.00002 0.00012 0.00010 0.00023 0.00737 D4 -3.10998 0.00001 0.00006 0.00008 0.00013 -3.10984 D5 1.28601 0.00000 0.00016 -0.00039 -0.00024 1.28577 D6 -0.82419 -0.00001 -0.00009 -0.00028 -0.00036 -0.82456 D7 -2.93134 -0.00001 -0.00000 -0.00040 -0.00040 -2.93174 D8 0.00839 -0.00000 -0.00009 -0.00002 -0.00010 0.00828 D9 3.06211 -0.00001 0.00009 -0.00031 -0.00022 3.06188 D10 -0.00988 0.00000 0.00007 -0.00002 0.00005 -0.00982 D11 3.13977 0.00000 0.00004 0.00005 0.00009 3.13986 D12 -3.05463 0.00001 -0.00013 0.00032 0.00019 -3.05444 D13 0.09501 0.00001 -0.00016 0.00039 0.00023 0.09524 D14 -1.55442 -0.00000 0.00029 0.00018 0.00047 -1.55395 D15 2.58916 0.00001 0.00038 0.00026 0.00064 2.58980 D16 0.54024 0.00001 0.00044 0.00025 0.00069 0.54093 D17 1.48075 -0.00001 0.00049 -0.00017 0.00032 1.48108 D18 -0.65886 -0.00000 0.00059 -0.00009 0.00050 -0.65836 D19 -2.70778 0.00000 0.00065 -0.00010 0.00055 -2.70723 D20 -0.00451 0.00000 0.00008 0.00005 0.00013 -0.00438 D21 3.12925 0.00000 -0.00004 0.00007 0.00004 3.12929 D22 -0.00113 -0.00000 -0.00004 -0.00006 -0.00010 -0.00122 D23 -3.13474 0.00000 0.00008 -0.00008 -0.00001 -3.13474 D24 0.00652 0.00000 -0.00002 0.00004 0.00002 0.00654 D25 3.13967 -0.00000 0.00001 -0.00003 -0.00002 3.13965 D26 -0.00908 0.00001 -0.00004 0.00018 0.00015 -0.00893 D27 3.13469 0.00001 -0.00043 0.00045 0.00002 3.13471 D28 0.01495 0.00000 0.00014 -0.00010 0.00003 0.01498 D29 -3.13812 -0.00000 0.00003 -0.00004 -0.00001 -3.13813 D30 0.94512 0.00000 0.00080 0.00024 0.00103 0.94616 D31 3.06741 0.00001 0.00104 0.00007 0.00111 3.06853 D32 -1.10278 0.00000 0.00087 0.00020 0.00107 -1.10170 D33 3.06592 -0.00000 0.00077 0.00014 0.00091 3.06683 D34 -1.09497 0.00000 0.00102 -0.00003 0.00098 -1.09398 D35 1.01803 -0.00000 0.00084 0.00010 0.00094 1.01897 D36 -1.11903 0.00000 0.00058 0.00026 0.00084 -1.11819 D37 1.00327 0.00000 0.00083 0.00009 0.00092 1.00419 D38 3.11626 0.00000 0.00066 0.00022 0.00088 3.11714 D39 -1.04098 -0.00001 0.00001 0.00007 0.00008 -1.04090 D40 1.07809 0.00002 0.00036 -0.00003 0.00032 1.07841 D41 -3.13869 0.00000 0.00032 -0.00014 0.00018 -3.13851 D42 3.12834 -0.00002 -0.00027 0.00021 -0.00007 3.12827 D43 -1.03578 0.00001 0.00007 0.00010 0.00018 -1.03560 D44 1.03063 -0.00001 0.00004 -0.00001 0.00003 1.03066 D45 1.03218 -0.00001 -0.00005 0.00015 0.00011 1.03229 D46 -3.13193 0.00002 0.00030 0.00005 0.00035 -3.13158 D47 -1.06552 0.00000 0.00027 -0.00006 0.00021 -1.06532 D48 -0.03361 -0.00001 -0.00004 -0.00034 -0.00039 -0.03399 D49 -3.13649 -0.00001 -0.00036 0.00004 -0.00032 -3.13681 D50 2.04132 -0.00000 0.00001 -0.00037 -0.00037 2.04095 D51 -1.06157 -0.00000 -0.00031 0.00001 -0.00030 -1.06187 D52 -2.14099 -0.00000 -0.00007 -0.00032 -0.00039 -2.14138 D53 1.03931 -0.00000 -0.00039 0.00006 -0.00033 1.03899 D54 1.00526 -0.00000 0.00039 0.00018 0.00058 1.00584 D55 3.10157 0.00000 0.00039 0.00026 0.00066 3.10223 D56 -1.08707 -0.00000 0.00034 0.00016 0.00049 -1.08658 D57 -1.11431 0.00001 0.00004 0.00057 0.00061 -1.11369 D58 0.98201 0.00001 0.00004 0.00065 0.00070 0.98270 D59 3.07655 0.00000 -0.00001 0.00055 0.00053 3.07708 D60 3.09144 -0.00000 0.00022 0.00032 0.00054 3.09198 D61 -1.09544 0.00000 0.00022 0.00040 0.00063 -1.09481 D62 0.99910 -0.00001 0.00016 0.00030 0.00046 0.99957 D63 2.33980 -0.00001 -0.00122 0.00007 -0.00115 2.33865 D64 -0.80419 -0.00000 -0.00079 -0.00022 -0.00101 -0.80520 D65 -1.80858 -0.00001 -0.00111 -0.00004 -0.00115 -1.80973 D66 1.33062 -0.00001 -0.00067 -0.00033 -0.00101 1.32961 D67 0.27711 -0.00000 -0.00131 0.00023 -0.00108 0.27603 D68 -2.86688 0.00000 -0.00088 -0.00006 -0.00094 -2.86782 D69 -0.01382 -0.00001 -0.00017 -0.00002 -0.00020 -0.01402 D70 3.14022 -0.00001 -0.00006 -0.00010 -0.00015 3.14007 D71 3.10079 -0.00000 -0.00010 0.00001 -0.00010 3.10070 D72 -0.02835 0.00000 0.00001 -0.00006 -0.00005 -0.02840 D73 2.85264 0.00001 0.00020 0.00043 0.00063 2.85327 D74 -0.28675 0.00001 0.00021 0.00039 0.00060 -0.28615 D75 -0.30200 0.00001 0.00008 0.00051 0.00058 -0.30141 D76 2.84180 0.00000 0.00009 0.00046 0.00055 2.84235 D77 3.13300 0.00000 -0.00004 0.00007 0.00003 3.13303 D78 -0.02831 0.00000 0.00004 0.00003 0.00007 -0.02824 D79 -0.01078 0.00000 -0.00006 0.00012 0.00006 -0.01072 D80 3.11110 0.00000 0.00002 0.00008 0.00010 3.11120 D81 -3.13643 -0.00000 0.00002 -0.00003 -0.00001 -3.13644 D82 -0.00376 -0.00000 0.00001 -0.00001 -0.00000 -0.00377 D83 0.00732 -0.00000 0.00004 -0.00007 -0.00004 0.00728 D84 3.13998 -0.00000 0.00002 -0.00006 -0.00003 3.13995 D85 0.00694 -0.00000 0.00004 -0.00009 -0.00005 0.00689 D86 3.13848 -0.00000 0.00008 -0.00009 -0.00001 3.13848 D87 -3.11516 -0.00000 -0.00004 -0.00005 -0.00009 -3.11525 D88 0.01639 -0.00000 -0.00000 -0.00004 -0.00005 0.01634 D89 3.13824 0.00000 0.00005 0.00002 0.00007 3.13831 D90 0.00044 0.00000 -0.00000 0.00003 0.00003 0.00047 D91 0.00665 0.00000 0.00002 0.00001 0.00003 0.00668 D92 -3.13115 -0.00000 -0.00004 0.00002 -0.00002 -3.13117 D93 3.14154 -0.00000 -0.00008 0.00003 -0.00005 3.14149 D94 0.00388 -0.00000 -0.00003 -0.00001 -0.00004 0.00384 D95 -0.00385 0.00000 -0.00002 0.00002 -0.00000 -0.00385 D96 -3.14151 0.00000 0.00003 -0.00002 0.00001 -3.14150 D97 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00008 D98 -3.13271 0.00000 0.00002 -0.00001 0.00001 -3.13270 D99 3.13754 -0.00000 -0.00005 0.00004 -0.00000 3.13754 D100 0.00493 0.00000 -0.00003 0.00003 -0.00001 0.00493 D101 -3.10387 0.00000 -0.00016 0.00026 0.00011 -3.10376 D102 0.03221 0.00000 -0.00013 0.00027 0.00014 0.03235 D103 0.00098 0.00000 0.00015 -0.00011 0.00004 0.00103 D104 3.13707 0.00000 0.00018 -0.00010 0.00008 3.13714 D105 -0.02729 -0.00001 0.00019 -0.00043 -0.00024 -0.02753 D106 3.10278 -0.00000 0.00009 -0.00018 -0.00009 3.10269 D107 -3.13131 -0.00001 -0.00012 -0.00006 -0.00018 -3.13149 D108 -0.00124 -0.00000 -0.00022 0.00019 -0.00003 -0.00127 D109 3.13918 -0.00000 -0.00007 0.00009 0.00001 3.13919 D110 0.00006 -0.00000 0.00002 -0.00008 -0.00006 0.00000 D111 0.00314 -0.00000 -0.00010 0.00008 -0.00002 0.00312 D112 -3.13597 -0.00000 -0.00001 -0.00009 -0.00010 -3.13607 D113 -3.14001 -0.00000 -0.00003 0.00002 -0.00002 -3.14003 D114 0.00110 -0.00000 0.00007 -0.00011 -0.00005 0.00105 D115 -0.00090 0.00000 -0.00013 0.00018 0.00006 -0.00085 D116 3.14021 0.00000 -0.00003 0.00006 0.00003 3.14024 D117 0.00066 -0.00000 0.00006 -0.00010 -0.00004 0.00062 D118 3.14116 0.00000 0.00008 -0.00010 -0.00002 3.14114 D119 -3.14045 -0.00000 -0.00004 0.00003 -0.00001 -3.14046 D120 0.00005 0.00000 -0.00002 0.00003 0.00001 0.00007 D121 3.13067 0.00001 0.00002 0.00016 0.00018 3.13085 D122 0.00042 0.00000 0.00012 -0.00009 0.00002 0.00045 D123 -0.00986 0.00001 -0.00000 0.00016 0.00015 -0.00970 D124 -3.14010 -0.00000 0.00009 -0.00009 0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.000066 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.008765 0.000006 NO RMS Displacement 0.001427 0.000004 NO Predicted change in Energy=-1.481343D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995387 7.984397 6.706836 2 9 0 -2.012970 10.797157 2.824371 3 9 0 2.464828 9.474378 0.055194 4 8 0 1.049763 8.394609 4.508991 5 7 0 1.082664 11.161734 5.094552 6 7 0 2.109889 10.878367 5.921993 7 7 0 2.697674 12.494373 4.451330 8 7 0 -0.529442 7.361496 6.476985 9 7 0 3.814647 4.262291 11.911888 10 6 0 3.050576 11.704287 5.498128 11 6 0 1.450979 12.117715 4.223556 12 6 0 -0.144155 10.404667 5.145191 13 6 0 -0.083531 9.167992 4.205746 14 6 0 -1.387239 8.322580 4.373240 15 6 0 -1.376372 7.100270 3.448010 16 6 0 -1.519724 7.874653 5.800674 17 6 0 -2.201489 7.296342 8.062288 18 6 0 -0.888268 7.035325 7.764881 19 6 0 3.015327 4.734223 11.210602 20 6 0 0.111511 6.449734 8.664256 21 6 0 -0.089451 6.417606 10.052652 22 6 0 0.857507 5.852689 10.892110 23 6 0 2.033914 5.314246 10.349128 24 6 0 2.250606 5.348057 8.964185 25 6 0 1.294051 5.912278 8.133947 26 6 0 0.063836 9.644430 2.769629 27 6 0 1.204546 9.322770 2.034316 28 6 0 1.351619 9.799174 0.739493 29 6 0 0.395495 10.598344 0.128737 30 6 0 -0.747958 10.925572 0.851773 31 6 0 -0.892786 10.448134 2.145389 32 1 0 4.024471 11.741502 5.967348 33 1 0 0.788030 12.503953 3.462541 34 1 0 0.849291 7.941307 5.353190 35 1 0 -2.241891 8.957460 4.125840 36 1 0 -2.739722 7.103752 8.979846 37 1 0 -0.984579 6.853445 10.485023 38 1 0 0.698213 5.833163 11.965284 39 1 0 3.161872 4.930367 8.548412 40 1 0 1.452917 5.933579 7.061158 41 1 0 1.973237 8.705209 2.482179 42 1 0 0.544748 10.953815 -0.885088 43 1 0 -1.528251 11.547133 0.425370 44 1 0 -0.975347 11.056931 4.875330 45 1 0 -0.274985 10.079643 6.178512 46 1 0 -0.498210 6.483262 3.651739 47 1 0 -2.273544 6.495446 3.602130 48 1 0 -1.346268 7.413159 2.401074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893904 0.000000 3 F 8.733747 5.428514 0.000000 4 O 4.621908 4.241522 4.796313 0.000000 5 N 5.415296 3.856110 5.491145 2.828594 0.000000 6 N 5.920717 5.157501 6.042888 3.047868 1.349128 7 N 7.605139 5.264760 5.338595 4.418937 2.190415 8 N 2.553766 5.229360 7.393871 2.726576 4.353368 9 N 9.344689 12.619372 13.021868 8.917596 10.076810 10 C 7.200848 5.797530 5.911102 3.991943 2.080844 11 C 6.559053 3.962390 5.038885 3.755525 1.344690 12 C 4.052896 3.005449 5.794851 2.422916 1.442498 13 C 4.016871 2.878387 4.880071 1.405145 2.474872 14 C 2.854150 2.985643 5.900050 2.441843 3.831645 15 C 3.744708 3.802783 5.648221 2.947393 5.025281 16 C 1.735152 4.200321 7.172609 2.922510 4.251580 17 C 1.714918 6.302937 9.520080 4.939914 5.876596 18 C 2.541682 6.310703 8.753943 4.025474 5.295515 19 C 8.183900 11.505294 12.133229 7.885014 9.080426 20 C 3.979887 7.584046 9.423509 4.682850 5.990731 21 C 4.700403 8.667666 10.761848 5.994875 6.961563 22 C 6.074989 9.888165 11.538581 6.873320 7.864371 23 C 6.759428 10.151923 11.111141 6.675656 7.918873 24 C 6.290180 9.250302 9.820516 5.529219 7.080748 25 C 4.972887 7.936625 8.906488 4.400221 6.069546 26 C 5.255107 2.375899 3.627925 2.357856 2.957277 27 C 6.423637 3.626349 2.351217 2.647537 3.572350 28 C 7.602569 4.082052 1.346474 4.033985 4.571153 29 C 7.848706 3.620314 2.356023 4.946831 5.044693 30 C 6.926991 2.346889 3.614208 4.797167 4.626891 31 C 5.594437 1.355598 4.073167 3.684708 3.620661 32 H 7.996317 6.871738 6.521189 4.709288 3.122841 33 H 6.728008 3.341559 4.857982 4.248561 2.133500 34 H 4.076244 4.768998 5.747089 0.978951 3.239214 35 H 2.859396 2.265107 6.244243 3.361338 4.104862 36 H 2.451016 7.215212 10.599841 6.001255 6.795099 37 H 4.426861 8.677329 11.293761 6.498207 7.203612 38 H 6.776561 10.749328 12.578936 7.891825 8.703358 39 H 7.115500 9.693444 9.657570 5.725286 7.421737 40 H 4.911091 7.322372 7.914844 3.568299 5.598056 41 H 6.561594 4.514774 2.592979 2.248831 3.694878 42 H 8.887481 4.508498 2.599918 5.991717 6.007385 43 H 7.369016 2.559810 4.514202 5.767194 5.363457 44 H 4.107973 2.313132 6.129682 3.365002 2.072306 45 H 3.474158 3.845215 6.735573 2.716909 2.046729 46 H 4.221719 4.646367 5.537283 2.604678 5.144800 47 H 3.518129 4.379215 6.626233 3.933648 5.938493 48 H 4.646019 3.474926 4.927091 3.338790 5.215970 6 7 8 9 10 6 N 0.000000 7 N 2.262701 0.000000 8 N 4.431983 6.392495 0.000000 9 N 9.086116 11.165784 7.616715 0.000000 10 C 1.321626 1.358147 5.712663 9.854106 0.000000 11 C 2.203369 1.322119 5.623312 11.243000 2.086664 12 C 2.430746 3.595039 3.344101 9.959371 3.466970 13 C 3.268329 4.342836 2.936118 9.932084 4.233871 14 C 4.600064 5.839218 2.466828 10.018821 5.691706 15 C 5.705141 6.833802 3.155982 10.326569 6.708042 16 C 4.712866 6.399140 1.304371 8.879843 5.970366 17 C 5.999979 8.003771 2.305032 7.760076 7.320456 18 C 5.210965 7.323921 1.376161 6.856004 6.515510 19 C 8.157187 10.296047 6.471096 1.163372 9.011957 20 C 5.579096 7.808626 2.454849 5.389363 6.802410 21 C 6.465124 8.721810 3.724233 4.831575 7.651957 22 C 7.178298 9.433018 4.867592 3.509130 8.255046 23 C 7.110889 9.315515 5.074989 2.592265 8.086929 24 C 6.313404 8.463780 4.238959 3.509140 7.283897 25 C 5.497306 7.671753 2.858475 4.832049 6.601536 26 C 3.955545 4.229349 4.394116 11.252417 4.539640 27 C 4.284105 4.257987 5.156609 11.401206 4.591018 28 C 5.347704 4.780554 6.511489 12.710074 5.400048 29 C 6.048088 5.251643 7.185607 13.808649 6.091217 30 C 5.820365 5.224014 6.662837 13.694627 6.051766 31 C 4.843954 4.732426 5.331236 12.482351 5.326244 32 H 2.100639 2.150702 6.338952 9.556159 1.081677 33 H 3.230905 2.150473 6.104710 12.185109 3.146775 34 H 3.246378 4.996027 1.870829 8.083626 4.361958 35 H 5.084687 6.083995 3.317750 10.924688 6.118696 36 H 6.864176 8.895591 3.349042 7.722080 8.174034 37 H 6.826198 9.043479 4.065665 5.637605 8.042528 38 H 7.998018 10.238608 5.827896 3.490365 9.045873 39 H 6.586611 8.614857 4.881290 3.490761 7.429845 40 H 5.116663 7.169703 2.511962 5.648057 6.188428 41 H 4.071069 4.331296 4.901780 10.585354 4.387604 42 H 6.985107 5.956993 8.261887 14.806463 6.898394 43 H 6.625419 5.913041 7.425579 14.613541 6.835439 44 H 3.262831 3.967001 4.052206 10.891479 4.124924 45 H 2.528119 4.201283 2.746299 9.134455 3.763209 46 H 5.592243 6.854668 2.958764 9.579327 6.577396 47 H 6.618629 7.837172 3.472280 10.540642 7.685901 48 H 6.029059 6.809974 4.157273 11.270252 6.880243 11 12 13 14 15 11 C 0.000000 12 C 2.515631 0.000000 13 C 3.325042 1.554219 0.000000 14 C 4.741407 2.544848 1.562828 0.000000 15 C 5.811208 3.913799 2.553640 1.533040 0.000000 16 C 5.414421 2.953442 2.505827 1.501918 2.480978 17 C 7.163940 4.733261 4.781395 3.914747 4.691570 18 C 6.621462 4.332314 4.226501 3.661860 4.344863 19 C 10.285035 8.884000 8.850380 8.888667 9.227298 20 C 7.323933 5.300063 5.225444 4.915955 5.463169 21 C 8.297140 6.323197 6.461498 6.129347 6.763394 22 C 9.169099 7.399385 7.522250 7.323585 7.871550 23 C 9.173311 7.598508 7.554870 7.514359 7.902237 24 C 8.303086 6.774134 6.533210 6.569511 6.830330 25 C 7.336432 5.584143 5.284710 5.209778 5.522725 26 C 3.186724 2.502901 1.520244 2.534655 3.001191 27 C 3.558822 3.559078 2.529467 3.631569 3.687705 28 C 4.186191 4.691923 3.804335 4.783910 4.697029 29 C 4.493337 5.049113 4.347111 5.135470 5.137471 30 C 4.198267 4.366848 3.844436 4.425492 4.665649 31 C 3.549579 3.092111 2.557094 3.118619 3.624758 32 H 3.131327 4.454269 5.157701 6.596728 7.553622 33 H 1.080660 2.847330 3.527126 4.800527 5.821052 34 H 4.368122 2.664271 1.921338 2.471384 3.048053 35 H 4.861486 2.744810 2.170076 1.093028 2.158179 36 H 8.082333 5.686615 5.840246 4.953339 5.697364 37 H 8.535248 6.467711 6.752653 6.298760 7.052232 38 H 9.999831 8.253599 8.481900 8.257448 8.857394 39 H 8.560929 7.244286 6.881049 7.045110 7.163675 40 H 6.804082 5.119785 4.579899 4.582436 4.735070 41 H 3.866567 3.803043 2.723077 3.874961 3.837778 42 H 5.317345 6.094294 5.431436 6.189184 6.108703 43 H 4.860822 5.049522 4.694548 5.099344 5.379035 44 H 2.727111 1.090484 2.193575 2.810414 4.225309 45 H 3.309765 1.091104 2.181643 2.753795 4.188718 46 H 5.989439 4.211077 2.772482 2.166570 1.092415 47 H 6.772603 4.711406 3.507565 2.172226 1.092924 48 H 5.768784 4.233718 2.816164 2.172133 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431901 0.000000 18 C 2.227401 1.371543 0.000000 19 C 7.726338 6.609955 5.692637 0.000000 20 C 3.590462 2.535563 1.466748 4.225991 0.000000 21 C 4.716777 3.032232 2.500717 3.716756 1.403233 22 C 5.971790 4.410157 3.771726 2.451243 2.424109 23 C 6.314464 5.205476 4.263753 1.428894 2.797098 24 C 5.532349 4.942711 3.760018 2.451117 2.424743 25 C 4.148784 3.760262 2.481927 3.717043 1.403027 26 C 3.850585 6.217512 5.715459 10.201541 6.704847 27 C 4.868690 7.214148 6.515493 10.418152 7.307883 28 C 6.128944 8.515403 7.874772 11.750139 8.692438 29 C 6.577038 8.977125 8.523722 12.808557 9.494561 30 C 5.864755 8.202169 7.933774 12.641220 9.044705 31 C 4.514086 6.830534 6.574647 11.406148 7.713069 32 H 6.761539 7.931633 7.036636 8.809769 7.112480 33 H 5.676533 7.564002 7.157235 11.196518 8.010561 34 H 2.411829 4.130672 3.107437 7.020425 3.705707 35 H 2.121101 4.272771 4.332380 9.780998 5.694244 36 H 3.491392 1.081064 2.215560 6.611469 2.942256 37 H 4.824144 2.747120 2.727916 4.584410 2.163235 38 H 6.862168 5.077652 4.648173 2.673244 3.408984 39 H 6.175453 5.882159 4.631242 2.673425 3.409779 40 H 3.767385 4.026670 2.681459 4.593197 2.153070 41 H 4.889071 7.109913 6.235677 9.645726 6.838952 42 H 7.644783 10.048606 9.603649 13.823632 10.567138 43 H 6.510076 8.766128 8.639121 13.541827 9.826064 44 H 3.358497 5.079582 4.952818 9.799887 6.063289 45 H 2.560101 3.873861 3.487199 8.044973 4.416394 46 H 2.756335 4.797416 4.168315 8.517070 5.049575 47 H 2.702601 4.532068 4.420289 9.432015 5.596043 48 H 3.435163 5.726639 5.396568 10.188620 6.502365 21 22 23 24 25 21 C 0.000000 22 C 1.385839 0.000000 23 C 2.411219 1.403098 0.000000 24 C 2.793665 2.431517 1.402200 0.000000 25 C 2.418855 2.793131 2.410822 1.386593 0.000000 26 C 7.967328 8.998995 8.948771 7.849415 6.649684 27 C 8.626014 9.519580 9.267804 8.057026 6.988917 28 C 10.012324 10.903877 10.626626 9.395009 8.353995 29 C 10.779510 11.772208 11.621638 10.443758 9.319334 30 C 10.267013 11.363099 11.376534 10.291321 9.073752 31 C 8.911527 10.034280 10.110574 9.076766 7.824262 32 H 7.871336 8.304279 8.029441 7.280368 6.791848 33 H 9.013499 9.972093 10.033404 9.144073 8.094954 34 H 5.028702 5.919630 5.767510 4.661321 3.470933 35 H 6.797865 8.064012 8.383605 7.524620 6.151499 36 H 2.940348 4.261686 5.278718 5.290188 4.290277 37 H 1.085428 2.135536 3.391003 3.878861 3.406685 38 H 2.149453 1.085108 2.159938 3.413480 3.878199 39 H 3.878881 3.413751 2.159220 1.085236 2.150508 40 H 3.400326 3.877789 3.395861 2.144914 1.084697 41 H 8.173119 8.950344 8.566866 7.305053 6.340681 42 H 11.858059 12.838291 12.658198 11.460483 10.359612 43 H 11.003034 12.152003 12.248219 11.208019 9.956864 44 H 7.008053 8.163646 8.485077 7.727661 6.498938 45 H 5.334220 6.431771 6.740479 6.043715 4.863386 46 H 6.414288 7.393143 7.254879 6.088248 4.860906 47 H 6.810695 7.959926 8.091440 7.108873 5.796998 48 H 7.817759 8.910072 8.888341 7.763799 6.487662 26 27 28 29 30 26 C 0.000000 27 C 1.394765 0.000000 28 C 2.409105 1.387501 0.000000 29 C 2.827412 2.431642 1.387756 0.000000 30 C 2.445098 2.789203 2.385289 1.391886 0.000000 31 C 1.396689 2.382767 2.726728 2.397731 1.386493 32 H 5.505430 5.410267 6.184436 6.968907 7.043503 33 H 3.030092 3.511871 3.879233 3.860010 3.415649 34 H 3.192547 3.612419 4.999021 5.878833 5.632033 35 H 2.761813 4.047944 5.008907 5.062128 4.101806 36 H 7.271986 8.289854 9.586856 10.019176 9.199946 37 H 8.271401 9.072170 10.445597 11.098717 10.461247 38 H 9.974381 10.538399 11.923698 12.763324 12.309922 39 H 8.075552 8.096775 9.378780 10.519968 10.510352 40 H 5.840992 6.067738 7.410570 8.422389 8.265610 41 H 2.147225 1.082982 2.149448 3.407626 3.872098 42 H 3.911870 3.408602 2.150233 1.084656 2.165312 43 H 3.413293 3.873587 3.383443 2.165408 1.084903 44 H 2.740263 3.978770 4.909366 4.961820 4.032118 45 H 3.453214 4.465000 5.683962 6.108876 5.414189 46 H 3.329714 3.684866 4.785219 5.490369 5.257024 47 H 4.009052 4.748569 5.679007 6.001833 5.433036 48 H 2.665106 3.207455 3.966423 4.282832 3.885273 31 32 33 34 35 31 C 0.000000 32 H 6.360786 0.000000 33 H 2.964190 4.162925 0.000000 34 H 4.428205 4.990035 4.939236 0.000000 35 H 2.822123 7.099954 4.711476 3.477695 0.000000 36 H 7.829807 8.737173 8.488102 5.170604 5.219718 37 H 9.081834 8.330250 9.186166 5.557178 6.815198 38 H 10.966293 9.052497 10.807598 6.941678 8.936573 39 H 9.374684 7.334680 9.426580 4.962180 8.060848 40 H 7.074484 6.445252 7.520767 2.704162 5.604602 41 H 3.371246 5.056979 4.098326 3.176398 4.531287 42 H 3.392051 7.725595 4.622120 6.934268 6.071259 43 H 2.137775 7.847549 3.937648 6.552717 4.572655 44 H 2.798219 5.163267 2.683160 3.642083 2.563913 45 H 4.096772 4.614292 3.792596 2.552966 3.056383 46 H 4.259694 7.312030 6.159459 2.614687 3.063797 47 H 4.433095 8.531141 6.744989 3.861194 2.517298 48 H 3.079300 7.765159 5.621221 3.716773 2.482302 36 37 38 39 40 36 H 0.000000 37 H 2.325669 0.000000 38 H 4.727223 2.462507 0.000000 39 H 6.303852 4.964045 4.308094 0.000000 40 H 4.756984 4.302370 4.962874 2.477677 0.000000 41 H 8.185129 8.730590 9.990176 7.243029 5.377705 42 H 11.087275 12.183239 13.833897 11.494442 9.443007 43 H 9.715471 11.114086 13.068138 11.478792 9.188746 44 H 5.965543 7.009852 8.964151 8.254871 6.076434 45 H 4.772665 5.427515 7.243373 6.628986 4.577615 46 H 5.813614 6.860565 8.424316 6.307542 3.966509 47 H 5.432053 7.011691 8.900130 7.513915 5.115378 48 H 6.731842 8.111370 9.907089 8.017315 5.633913 41 42 43 44 45 41 H 0.000000 42 H 4.293635 0.000000 43 H 4.956553 2.523222 0.000000 44 H 4.466757 5.958502 4.510893 0.000000 45 H 4.539432 7.164537 6.068183 1.773099 0.000000 46 H 3.523205 6.454178 6.092063 4.758496 4.400950 47 H 4.916553 6.924951 6.013885 4.910550 4.845457 48 H 3.563016 5.187586 4.585441 4.420022 4.746242 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773295 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326618 0.0737341 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 3134.7935146106 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7391066425 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000931 0.000237 -0.000056 Rot= 1.000000 -0.000002 -0.000006 0.000026 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=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 397. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1358 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 397. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2354 79. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406433 A.U. after 7 cycles NFock= 7 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 -0.000012304 0.000007662 0.000008887 2 9 0.000006531 0.000002650 -0.000007552 3 9 0.000004742 0.000002825 -0.000000668 4 8 -0.000020962 -0.000014125 0.000015895 5 7 -0.000034221 0.000036650 0.000006524 6 7 0.000018450 0.000005504 -0.000015028 7 7 0.000002620 0.000000870 -0.000000258 8 7 -0.000014423 0.000016167 -0.000014405 9 7 -0.000016797 -0.000024445 0.000002930 10 6 0.000007849 -0.000007137 0.000027026 11 6 0.000002606 -0.000014558 -0.000001162 12 6 -0.000000719 -0.000028779 -0.000012103 13 6 -0.000001223 0.000021101 -0.000018380 14 6 -0.000022889 -0.000023939 0.000002150 15 6 0.000020811 0.000012492 0.000009748 16 6 0.000064511 -0.000020103 -0.000012983 17 6 -0.000007102 -0.000000189 -0.000012691 18 6 0.000006337 -0.000004136 0.000006127 19 6 0.000037819 0.000051232 0.000000538 20 6 0.000000090 0.000001627 0.000001280 21 6 0.000000178 -0.000000857 -0.000017279 22 6 0.000011271 -0.000009541 -0.000003864 23 6 -0.000025262 -0.000017226 0.000005002 24 6 0.000002095 -0.000004253 0.000006164 25 6 -0.000005325 0.000011024 0.000007950 26 6 -0.000007005 -0.000005869 0.000007728 27 6 0.000003208 0.000006602 -0.000003543 28 6 -0.000001979 -0.000003337 0.000016082 29 6 -0.000001204 0.000003739 0.000000558 30 6 0.000005341 0.000002122 -0.000010355 31 6 -0.000008705 -0.000010951 0.000017408 32 1 -0.000000159 0.000006989 0.000001125 33 1 -0.000008944 0.000004265 0.000004800 34 1 0.000003512 0.000002771 -0.000008657 35 1 0.000000781 -0.000002588 0.000000318 36 1 0.000000012 -0.000002722 -0.000001533 37 1 -0.000001627 -0.000003582 -0.000000209 38 1 -0.000000222 -0.000001725 -0.000002652 39 1 -0.000002136 0.000002154 0.000003347 40 1 -0.000001981 0.000002574 -0.000001038 41 1 0.000003445 0.000000391 -0.000002613 42 1 0.000000778 0.000001739 0.000000703 43 1 0.000001466 -0.000000959 -0.000001553 44 1 -0.000006355 0.000002230 -0.000005708 45 1 0.000001016 0.000000142 0.000003957 46 1 -0.000002276 -0.000001742 -0.000002315 47 1 -0.000003675 -0.000005571 -0.000001661 48 1 0.000002026 0.000002811 0.000001962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064511 RMS 0.000012692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054995 RMS 0.000007730 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= -1.18D-07 DEPred=-1.48D-07 R= 7.98D-01 Trust test= 7.98D-01 RLast= 5.07D-03 DXMaxT set to 6.31D-02 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00173 0.00304 0.00356 0.00796 0.00960 Eigenvalues --- 0.01108 0.01163 0.01315 0.01632 0.01637 Eigenvalues --- 0.01802 0.01883 0.02040 0.02059 0.02080 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 0.02273 Eigenvalues --- 0.02371 0.02453 0.02495 0.02539 0.02891 Eigenvalues --- 0.03273 0.04526 0.04697 0.04898 0.05112 Eigenvalues --- 0.05405 0.05577 0.05630 0.05725 0.05998 Eigenvalues --- 0.06849 0.08402 0.08520 0.09416 0.12499 Eigenvalues --- 0.14946 0.15709 0.15978 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16019 0.16026 0.16125 0.16368 0.16660 Eigenvalues --- 0.18860 0.19431 0.20790 0.22028 0.22417 Eigenvalues --- 0.22439 0.22908 0.23218 0.23534 0.23723 Eigenvalues --- 0.24275 0.24422 0.24695 0.24961 0.24973 Eigenvalues --- 0.25003 0.25064 0.25277 0.25864 0.26122 Eigenvalues --- 0.26655 0.28226 0.29138 0.30054 0.30559 Eigenvalues --- 0.31237 0.33122 0.33927 0.34436 0.34493 Eigenvalues --- 0.34539 0.34610 0.34844 0.35025 0.35278 Eigenvalues --- 0.35359 0.35387 0.35405 0.35430 0.35446 Eigenvalues --- 0.35638 0.35885 0.35919 0.36092 0.36460 Eigenvalues --- 0.39253 0.41064 0.41529 0.41893 0.42333 Eigenvalues --- 0.42994 0.43582 0.44534 0.45372 0.46317 Eigenvalues --- 0.46562 0.46792 0.46932 0.47143 0.47358 Eigenvalues --- 0.47817 0.47841 0.49273 0.49780 0.52297 Eigenvalues --- 0.52765 0.53823 0.54213 0.56205 0.59839 Eigenvalues --- 0.64192 0.65969 1.25884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.86671674D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05776 0.26784 -0.19996 -0.09110 -0.14108 RFO-DIIS coefs: 0.04695 0.05384 -0.00453 0.00234 0.00795 Iteration 1 RMS(Cart)= 0.00036689 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27896 0.00001 0.00008 -0.00001 0.00006 3.27902 R2 3.24073 -0.00001 -0.00004 0.00002 -0.00001 3.24071 R3 2.56171 -0.00001 -0.00001 0.00001 -0.00000 2.56171 R4 2.54447 0.00000 -0.00002 -0.00001 -0.00003 2.54444 R5 2.65534 -0.00001 0.00003 -0.00008 -0.00005 2.65529 R6 1.84995 -0.00001 -0.00006 0.00001 -0.00006 1.84989 R7 2.54948 0.00002 -0.00004 0.00006 0.00001 2.54950 R8 2.54110 -0.00001 0.00005 -0.00004 0.00001 2.54111 R9 2.72593 0.00002 0.00008 -0.00006 0.00002 2.72595 R10 2.49751 -0.00001 -0.00001 -0.00001 -0.00002 2.49749 R11 2.56653 0.00001 0.00005 -0.00002 0.00003 2.56656 R12 2.49844 0.00002 -0.00003 0.00003 0.00000 2.49844 R13 2.46490 -0.00002 0.00002 -0.00003 -0.00001 2.46490 R14 2.60057 0.00000 -0.00000 0.00001 0.00001 2.60058 R15 2.19845 0.00000 0.00004 -0.00002 0.00002 2.19847 R16 2.04407 0.00000 -0.00001 0.00001 0.00000 2.04408 R17 2.04215 0.00000 -0.00002 0.00002 0.00000 2.04215 R18 2.93705 -0.00000 0.00016 -0.00013 0.00003 2.93708 R19 2.06072 0.00001 -0.00006 0.00005 -0.00000 2.06071 R20 2.06189 0.00000 -0.00005 0.00005 -0.00001 2.06188 R21 2.95332 -0.00002 0.00023 -0.00016 0.00008 2.95339 R22 2.87285 -0.00002 0.00008 -0.00012 -0.00005 2.87280 R23 2.89703 -0.00002 0.00001 -0.00006 -0.00005 2.89697 R24 2.83821 -0.00002 0.00001 -0.00004 -0.00003 2.83818 R25 2.06552 -0.00000 -0.00007 0.00005 -0.00002 2.06550 R26 2.06437 -0.00000 0.00000 -0.00001 -0.00001 2.06435 R27 2.06533 0.00001 -0.00005 0.00005 0.00001 2.06533 R28 2.06567 -0.00000 0.00001 -0.00002 -0.00000 2.06567 R29 2.59184 0.00000 0.00001 -0.00001 0.00000 2.59184 R30 2.04291 -0.00000 0.00001 -0.00001 -0.00000 2.04291 R31 2.77175 -0.00000 0.00002 0.00000 0.00002 2.77178 R32 2.70022 0.00001 -0.00009 0.00007 -0.00002 2.70020 R33 2.65173 -0.00001 0.00009 -0.00009 0.00000 2.65173 R34 2.65134 -0.00001 0.00012 -0.00011 0.00001 2.65135 R35 2.61886 0.00001 -0.00003 0.00004 0.00002 2.61887 R36 2.05116 -0.00000 -0.00002 0.00001 -0.00001 2.05115 R37 2.65147 -0.00001 0.00010 -0.00011 -0.00001 2.65147 R38 2.05056 -0.00000 0.00000 -0.00001 -0.00001 2.05055 R39 2.64977 -0.00001 0.00006 -0.00006 0.00000 2.64977 R40 2.62028 0.00001 -0.00003 0.00004 0.00001 2.62029 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 2.63572 0.00000 0.00004 -0.00002 0.00001 2.63574 R44 2.63936 -0.00000 -0.00002 -0.00001 -0.00003 2.63933 R45 2.62200 -0.00001 0.00002 -0.00004 -0.00002 2.62198 R46 2.04654 0.00000 0.00001 -0.00000 0.00001 2.04655 R47 2.62248 0.00000 0.00006 -0.00003 0.00003 2.62251 R48 2.63028 -0.00001 -0.00004 0.00002 -0.00003 2.63026 R49 2.04970 -0.00000 0.00002 -0.00001 0.00001 2.04971 R50 2.62009 0.00001 0.00001 0.00001 0.00002 2.62012 R51 2.05017 -0.00000 -0.00001 0.00000 -0.00001 2.05016 A1 1.56449 -0.00001 -0.00001 -0.00000 -0.00001 1.56447 A2 1.85022 0.00000 0.00010 -0.00006 0.00004 1.85025 A3 1.91562 -0.00001 0.00006 -0.00009 -0.00003 1.91560 A4 2.11273 -0.00000 -0.00012 0.00006 -0.00006 2.11267 A5 2.25081 0.00002 0.00005 0.00001 0.00007 2.25088 A6 1.78644 0.00002 -0.00010 0.00014 0.00004 1.78648 A7 1.78449 0.00001 -0.00009 0.00010 0.00002 1.78451 A8 1.96116 -0.00000 -0.00010 0.00010 -0.00000 1.96116 A9 2.01063 -0.00001 0.00012 -0.00015 -0.00003 2.01060 A10 2.12142 0.00001 -0.00008 0.00011 0.00003 2.12146 A11 2.15110 0.00000 -0.00004 0.00004 0.00000 2.15110 A12 1.92754 0.00000 0.00001 -0.00000 0.00000 1.92754 A13 2.14385 -0.00000 -0.00007 -0.00000 -0.00008 2.14378 A14 2.21176 0.00000 0.00007 0.00000 0.00007 2.21183 A15 1.94251 0.00002 -0.00003 0.00005 0.00001 1.94252 A16 1.90249 -0.00000 0.00014 -0.00011 0.00002 1.90251 A17 1.86666 -0.00001 0.00004 -0.00005 -0.00001 1.86665 A18 1.93487 -0.00001 0.00002 -0.00007 -0.00004 1.93483 A19 1.91781 -0.00001 -0.00000 0.00006 0.00005 1.91786 A20 1.89774 0.00000 -0.00017 0.00013 -0.00004 1.89770 A21 1.91660 0.00001 0.00001 0.00004 0.00005 1.91665 A22 1.93044 -0.00002 -0.00004 -0.00006 -0.00010 1.93034 A23 1.87358 0.00000 -0.00001 0.00001 0.00000 1.87358 A24 1.91039 -0.00000 0.00006 -0.00004 0.00002 1.91041 A25 1.90225 -0.00000 -0.00007 0.00002 -0.00005 1.90220 A26 1.93012 0.00002 0.00005 0.00003 0.00008 1.93019 A27 1.93983 0.00001 -0.00007 0.00002 -0.00005 1.93978 A28 1.91429 -0.00003 -0.00020 0.00004 -0.00016 1.91413 A29 1.88999 0.00001 0.00022 -0.00016 0.00006 1.89005 A30 1.91392 0.00002 0.00025 -0.00008 0.00017 1.91409 A31 1.90928 -0.00001 -0.00009 0.00008 -0.00001 1.90927 A32 1.89587 0.00001 -0.00011 0.00009 -0.00001 1.89585 A33 1.92141 0.00001 0.00013 -0.00002 0.00010 1.92151 A34 1.92869 0.00000 -0.00011 0.00007 -0.00004 1.92865 A35 1.92838 -0.00001 -0.00003 -0.00005 -0.00008 1.92829 A36 1.89761 -0.00000 0.00001 -0.00000 0.00001 1.89762 A37 1.89457 0.00000 0.00003 -0.00001 0.00002 1.89459 A38 1.89238 0.00000 -0.00003 0.00002 -0.00001 1.89237 A39 1.98206 0.00001 0.00004 -0.00004 -0.00000 1.98206 A40 2.15615 -0.00002 -0.00006 -0.00007 -0.00013 2.15602 A41 2.14497 0.00001 0.00002 0.00012 0.00013 2.14511 A42 1.92646 0.00000 -0.00003 0.00004 0.00002 1.92648 A43 2.10812 -0.00000 0.00001 -0.00000 0.00001 2.10813 A44 2.24829 -0.00000 0.00002 -0.00004 -0.00002 2.24827 A45 1.99049 -0.00000 0.00009 -0.00009 -0.00000 1.99049 A46 2.08374 -0.00000 -0.00007 0.00007 0.00000 2.08374 A47 2.20889 0.00000 -0.00002 0.00002 0.00000 2.20889 A48 2.11556 0.00001 0.00001 0.00003 0.00003 2.11559 A49 2.08942 -0.00000 -0.00006 0.00005 -0.00001 2.08941 A50 2.07821 -0.00000 0.00006 -0.00008 -0.00002 2.07819 A51 2.10692 0.00000 -0.00004 0.00005 0.00001 2.10693 A52 2.09791 -0.00000 0.00006 -0.00006 0.00000 2.09791 A53 2.07819 -0.00000 -0.00002 0.00001 -0.00001 2.07818 A54 2.08855 0.00000 -0.00006 0.00005 -0.00000 2.08855 A55 2.10146 -0.00000 -0.00005 0.00005 -0.00000 2.10145 A56 2.09314 -0.00000 0.00011 -0.00011 0.00001 2.09314 A57 2.09247 0.00000 -0.00005 0.00005 -0.00000 2.09246 A58 2.09338 0.00000 -0.00007 0.00007 -0.00000 2.09338 A59 2.09733 -0.00001 0.00013 -0.00012 0.00001 2.09734 A60 2.08816 0.00000 -0.00009 0.00008 -0.00001 2.08815 A61 2.09311 -0.00000 0.00011 -0.00010 0.00001 2.09312 A62 2.10190 0.00000 -0.00002 0.00002 0.00001 2.10191 A63 2.10715 0.00000 0.00000 0.00002 0.00002 2.10717 A64 2.08260 -0.00001 0.00002 -0.00006 -0.00004 2.08255 A65 2.09340 0.00000 -0.00002 0.00004 0.00002 2.09343 A66 2.10021 -0.00001 0.00003 -0.00003 0.00000 2.10021 A67 2.13667 0.00001 0.00002 -0.00002 -0.00000 2.13667 A68 2.04569 0.00000 -0.00005 0.00005 -0.00000 2.04569 A69 2.09380 0.00000 0.00004 -0.00002 0.00002 2.09382 A70 2.08747 0.00000 -0.00000 0.00002 0.00001 2.08749 A71 2.10189 -0.00000 -0.00004 0.00001 -0.00003 2.10186 A72 2.07040 -0.00000 0.00001 0.00001 0.00001 2.07042 A73 2.07700 -0.00000 0.00005 -0.00003 0.00002 2.07701 A74 2.13578 0.00000 -0.00006 0.00003 -0.00003 2.13575 A75 2.06322 -0.00000 0.00004 -0.00002 0.00002 2.06325 A76 2.10051 0.00000 -0.00003 0.00000 -0.00002 2.10049 A77 2.11945 -0.00000 -0.00002 0.00001 -0.00000 2.11945 A78 2.08234 0.00000 -0.00003 0.00002 -0.00001 2.08233 A79 2.11926 -0.00000 -0.00001 0.00000 -0.00000 2.11926 A80 2.08158 0.00000 0.00004 -0.00002 0.00002 2.08160 A81 2.08320 0.00001 -0.00002 0.00002 0.00000 2.08320 A82 2.05441 -0.00000 -0.00004 0.00003 -0.00001 2.05440 A83 2.14553 -0.00000 0.00005 -0.00005 0.00001 2.14553 A84 3.14174 -0.00001 -0.00001 -0.00013 -0.00014 3.14160 A85 3.14118 0.00005 0.00007 0.00126 0.00134 3.14251 D1 0.00087 -0.00001 -0.00000 -0.00016 -0.00016 0.00071 D2 3.14039 0.00000 0.00027 -0.00023 0.00004 3.14043 D3 0.00737 0.00001 -0.00001 0.00016 0.00014 0.00752 D4 -3.10984 0.00000 0.00005 0.00001 0.00006 -3.10978 D5 1.28577 -0.00000 0.00012 -0.00034 -0.00023 1.28555 D6 -0.82456 0.00001 0.00007 -0.00028 -0.00022 -0.82477 D7 -2.93174 -0.00000 0.00004 -0.00029 -0.00025 -2.93199 D8 0.00828 0.00000 0.00004 0.00001 0.00006 0.00834 D9 3.06188 0.00000 0.00002 -0.00018 -0.00015 3.06173 D10 -0.00982 -0.00000 -0.00003 -0.00002 -0.00005 -0.00988 D11 3.13986 0.00000 0.00010 -0.00005 0.00005 3.13991 D12 -3.05444 0.00000 0.00000 0.00019 0.00019 -3.05425 D13 0.09524 0.00001 0.00014 0.00015 0.00029 0.09553 D14 -1.55395 0.00001 0.00047 -0.00009 0.00038 -1.55357 D15 2.58980 0.00000 0.00037 0.00004 0.00041 2.59021 D16 0.54093 0.00001 0.00048 -0.00003 0.00045 0.54138 D17 1.48108 0.00000 0.00044 -0.00033 0.00012 1.48119 D18 -0.65836 -0.00000 0.00034 -0.00020 0.00015 -0.65821 D19 -2.70723 0.00000 0.00045 -0.00026 0.00019 -2.70704 D20 -0.00438 -0.00000 -0.00004 -0.00000 -0.00004 -0.00442 D21 3.12929 -0.00000 0.00002 -0.00004 -0.00002 3.12927 D22 -0.00122 0.00000 0.00002 -0.00001 0.00001 -0.00121 D23 -3.13474 0.00000 -0.00004 0.00003 -0.00001 -3.13475 D24 0.00654 0.00000 0.00001 0.00002 0.00002 0.00656 D25 3.13965 -0.00000 -0.00014 0.00005 -0.00008 3.13957 D26 -0.00893 0.00000 0.00002 0.00011 0.00013 -0.00881 D27 3.13471 -0.00000 -0.00025 0.00018 -0.00007 3.13464 D28 0.01498 -0.00000 -0.00003 0.00002 -0.00001 0.01497 D29 -3.13813 -0.00000 -0.00003 0.00000 -0.00002 -3.13815 D30 0.94616 0.00000 -0.00002 0.00008 0.00006 0.94621 D31 3.06853 -0.00002 -0.00004 0.00001 -0.00002 3.06850 D32 -1.10170 -0.00000 0.00002 0.00004 0.00005 -1.10165 D33 3.06683 0.00001 0.00014 -0.00007 0.00007 3.06690 D34 -1.09398 -0.00001 0.00013 -0.00014 -0.00001 -1.09400 D35 1.01897 0.00000 0.00018 -0.00012 0.00006 1.01903 D36 -1.11819 0.00001 -0.00006 0.00008 0.00002 -1.11816 D37 1.00419 -0.00001 -0.00007 0.00001 -0.00006 1.00413 D38 3.11714 0.00000 -0.00001 0.00003 0.00002 3.11716 D39 -1.04090 -0.00000 0.00009 0.00001 0.00010 -1.04080 D40 1.07841 0.00000 0.00022 -0.00004 0.00017 1.07859 D41 -3.13851 -0.00000 0.00010 0.00000 0.00010 -3.13841 D42 3.12827 0.00000 0.00007 0.00002 0.00009 3.12836 D43 -1.03560 0.00001 0.00020 -0.00003 0.00016 -1.03544 D44 1.03066 0.00000 0.00008 0.00001 0.00009 1.03076 D45 1.03229 -0.00000 0.00008 0.00001 0.00009 1.03238 D46 -3.13158 0.00000 0.00021 -0.00005 0.00016 -3.13142 D47 -1.06532 -0.00000 0.00009 -0.00000 0.00009 -1.06523 D48 -0.03399 -0.00001 0.00003 -0.00023 -0.00021 -0.03420 D49 -3.13681 -0.00001 -0.00005 -0.00003 -0.00008 -3.13689 D50 2.04095 0.00000 -0.00001 -0.00017 -0.00017 2.04077 D51 -1.06187 0.00000 -0.00009 0.00004 -0.00005 -1.06192 D52 -2.14138 0.00000 0.00006 -0.00019 -0.00013 -2.14151 D53 1.03899 0.00001 -0.00002 0.00002 -0.00001 1.03898 D54 1.00584 -0.00001 0.00031 -0.00002 0.00029 1.00613 D55 3.10223 -0.00001 0.00034 0.00001 0.00035 3.10257 D56 -1.08658 -0.00001 0.00021 0.00005 0.00026 -1.08632 D57 -1.11369 0.00001 0.00044 -0.00003 0.00041 -1.11328 D58 0.98270 0.00001 0.00047 -0.00000 0.00046 0.98316 D59 3.07708 0.00001 0.00034 0.00003 0.00037 3.07745 D60 3.09198 -0.00000 0.00048 -0.00015 0.00033 3.09231 D61 -1.09481 0.00000 0.00050 -0.00012 0.00038 -1.09443 D62 0.99957 -0.00000 0.00038 -0.00008 0.00029 0.99986 D63 2.33865 -0.00000 -0.00030 -0.00017 -0.00047 2.33818 D64 -0.80520 0.00001 -0.00000 -0.00025 -0.00025 -0.80545 D65 -1.80973 -0.00000 -0.00036 -0.00017 -0.00053 -1.81025 D66 1.32961 0.00000 -0.00006 -0.00025 -0.00031 1.32931 D67 0.27603 0.00000 -0.00038 -0.00006 -0.00044 0.27559 D68 -2.86782 0.00001 -0.00008 -0.00014 -0.00022 -2.86804 D69 -0.01402 -0.00000 0.00003 -0.00013 -0.00011 -0.01412 D70 3.14007 -0.00000 0.00002 -0.00012 -0.00009 3.13997 D71 3.10070 0.00000 -0.00005 0.00003 -0.00002 3.10068 D72 -0.02840 0.00000 -0.00005 0.00004 -0.00001 -0.02841 D73 2.85327 0.00001 0.00028 0.00023 0.00051 2.85378 D74 -0.28615 0.00001 0.00033 0.00016 0.00049 -0.28566 D75 -0.30141 0.00001 0.00029 0.00021 0.00050 -0.30091 D76 2.84235 0.00001 0.00033 0.00014 0.00048 2.84283 D77 3.13303 0.00000 -0.00000 0.00001 0.00001 3.13304 D78 -0.02824 0.00000 0.00009 -0.00005 0.00004 -0.02820 D79 -0.01072 0.00000 -0.00004 0.00008 0.00003 -0.01069 D80 3.11120 0.00000 0.00005 0.00002 0.00006 3.11126 D81 -3.13644 0.00000 -0.00002 0.00002 0.00000 -3.13643 D82 -0.00377 0.00000 0.00001 -0.00001 -0.00000 -0.00377 D83 0.00728 -0.00000 0.00003 -0.00005 -0.00002 0.00726 D84 3.13995 -0.00000 0.00005 -0.00007 -0.00002 3.13993 D85 0.00689 0.00000 0.00003 -0.00004 -0.00001 0.00688 D86 3.13848 -0.00000 0.00006 -0.00007 -0.00002 3.13846 D87 -3.11525 -0.00000 -0.00005 0.00002 -0.00004 -3.11528 D88 0.01634 -0.00000 -0.00003 -0.00001 -0.00005 0.01629 D89 3.13831 -0.00000 0.00002 -0.00007 -0.00006 3.13826 D90 0.00047 -0.00000 -0.00001 -0.00003 -0.00004 0.00043 D91 0.00668 -0.00000 -0.00001 -0.00004 -0.00005 0.00663 D92 -3.13117 -0.00000 -0.00003 0.00001 -0.00003 -3.13120 D93 3.14149 0.00000 -0.00003 0.00010 0.00007 3.14156 D94 0.00384 0.00000 -0.00001 0.00005 0.00004 0.00389 D95 -0.00385 0.00000 -0.00001 0.00006 0.00005 -0.00380 D96 -3.14150 0.00000 0.00002 0.00001 0.00002 -3.14147 D97 -0.00008 -0.00000 -0.00000 -0.00002 -0.00002 -0.00011 D98 -3.13270 -0.00000 -0.00002 0.00001 -0.00002 -3.13272 D99 3.13754 0.00000 -0.00002 0.00003 0.00001 3.13755 D100 0.00493 0.00000 -0.00005 0.00006 0.00001 0.00494 D101 -3.10376 0.00000 0.00005 0.00008 0.00013 -3.10363 D102 0.03235 0.00000 0.00008 0.00006 0.00014 0.03249 D103 0.00103 0.00000 0.00013 -0.00011 0.00001 0.00104 D104 3.13714 0.00000 0.00015 -0.00013 0.00002 3.13716 D105 -0.02753 0.00000 0.00011 -0.00021 -0.00010 -0.02763 D106 3.10269 -0.00000 -0.00009 -0.00004 -0.00014 3.10256 D107 -3.13149 0.00000 0.00003 -0.00001 0.00002 -3.13147 D108 -0.00127 -0.00000 -0.00017 0.00016 -0.00002 -0.00128 D109 3.13919 -0.00000 -0.00005 0.00004 -0.00001 3.13919 D110 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 D111 0.00312 -0.00000 -0.00007 0.00006 -0.00001 0.00311 D112 -3.13607 0.00000 -0.00005 0.00003 -0.00002 -3.13609 D113 -3.14003 0.00000 -0.00002 0.00003 0.00001 -3.14002 D114 0.00105 0.00000 0.00001 -0.00002 -0.00002 0.00104 D115 -0.00085 -0.00000 -0.00005 0.00006 0.00002 -0.00083 D116 3.14024 -0.00000 -0.00002 0.00001 -0.00001 3.14023 D117 0.00062 0.00000 0.00001 -0.00002 -0.00002 0.00060 D118 3.14114 -0.00000 -0.00002 -0.00002 -0.00003 3.14111 D119 -3.14046 0.00000 -0.00002 0.00003 0.00001 -3.14045 D120 0.00007 -0.00000 -0.00005 0.00004 -0.00001 0.00006 D121 3.13085 -0.00000 -0.00009 0.00008 -0.00002 3.13083 D122 0.00045 0.00000 0.00011 -0.00009 0.00002 0.00046 D123 -0.00970 -0.00000 -0.00007 0.00007 -0.00000 -0.00970 D124 -3.14010 0.00000 0.00013 -0.00010 0.00003 -3.14007 Item Value Threshold Converged? Maximum Force 0.000055 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.001619 0.000006 NO RMS Displacement 0.000367 0.000004 NO Predicted change in Energy=-8.415679D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995125 7.984975 6.706947 2 9 0 -2.013178 10.796856 2.824336 3 9 0 2.464982 9.475072 0.055275 4 8 0 1.049645 8.394354 4.508729 5 7 0 1.082546 11.161558 5.094457 6 7 0 2.109943 10.877853 5.921579 7 7 0 2.697588 12.494171 4.451230 8 7 0 -0.529353 7.361343 6.476958 9 7 0 3.814036 4.261435 11.912129 10 6 0 3.050639 11.703776 5.497769 11 6 0 1.450807 12.117705 4.223610 12 6 0 -0.144243 10.404421 5.145104 13 6 0 -0.083615 9.167782 4.205584 14 6 0 -1.387292 8.322252 4.373109 15 6 0 -1.376271 7.099968 3.447892 16 6 0 -1.519582 7.874542 5.800611 17 6 0 -2.201287 7.296900 8.062415 18 6 0 -0.888144 7.035534 7.764960 19 6 0 3.015362 4.734411 11.210797 20 6 0 0.111589 6.449915 8.664389 21 6 0 -0.089497 6.417571 10.052763 22 6 0 0.857440 5.852634 10.892243 23 6 0 2.033950 5.314382 10.349303 24 6 0 2.250760 5.348355 8.964382 25 6 0 1.294226 5.912610 8.134134 26 6 0 0.063736 9.644358 2.769538 27 6 0 1.204544 9.322957 2.034249 28 6 0 1.351693 9.799613 0.739535 29 6 0 0.395505 10.598795 0.128862 30 6 0 -0.748033 10.925770 0.851853 31 6 0 -0.892913 10.448059 2.145376 32 1 0 4.024640 11.740771 5.966788 33 1 0 0.787668 12.504214 3.462897 34 1 0 0.849305 7.941152 5.352979 35 1 0 -2.242025 8.957010 4.125715 36 1 0 -2.739472 7.104609 8.980062 37 1 0 -0.984719 6.853229 10.485111 38 1 0 0.698045 5.832960 11.965395 39 1 0 3.162092 4.930795 8.548639 40 1 0 1.453156 5.934068 7.061360 41 1 0 1.973275 8.705384 2.482041 42 1 0 0.544814 10.954484 -0.884884 43 1 0 -1.528338 11.547347 0.425503 44 1 0 -0.975490 11.056631 4.875287 45 1 0 -0.275045 10.079397 6.178423 46 1 0 -0.498238 6.482835 3.651760 47 1 0 -2.273564 6.495256 3.601774 48 1 0 -1.345920 7.412947 2.400993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893420 0.000000 3 F 8.733722 5.428512 0.000000 4 O 4.621679 4.241472 4.796288 0.000000 5 N 5.414629 3.856159 5.490785 2.828706 0.000000 6 N 5.920073 5.157481 6.042133 3.047646 1.349135 7 N 7.604478 5.264882 5.337929 4.418995 2.190424 8 N 2.553790 5.229353 7.394045 2.726586 4.353293 9 N 9.344696 12.619673 13.022555 8.918140 10.077371 10 C 7.200198 5.797584 5.910233 3.991797 2.080877 11 C 6.558409 3.962550 5.038560 3.755738 1.344696 12 C 4.052234 3.005476 5.794662 2.422955 1.442510 13 C 4.016558 2.878358 4.880045 1.405121 2.474908 14 C 2.854064 2.985648 5.900229 2.441773 3.831723 15 C 3.745046 3.802822 5.648556 2.947182 5.025283 16 C 1.735185 4.200210 7.172680 2.922344 4.251376 17 C 1.714911 6.302583 9.520126 4.939803 5.876047 18 C 2.541692 6.310547 8.754087 4.025477 5.295213 19 C 8.183935 11.505311 12.133526 7.885236 9.080398 20 C 3.979907 7.583980 9.423740 4.682981 5.990556 21 C 4.700416 8.667689 10.762130 5.995134 6.961602 22 C 6.075018 9.888221 11.538896 6.873612 7.864457 23 C 6.759469 10.151940 11.111441 6.675881 7.918841 24 C 6.290238 9.250271 9.820788 5.529344 7.080564 25 C 4.972936 7.936544 8.906725 4.400277 6.069259 26 C 5.254843 2.375885 3.627928 2.357819 2.957214 27 C 6.423513 3.626342 2.351208 2.647517 3.572144 28 C 7.602482 4.082064 1.346459 4.033957 4.570851 29 C 7.848543 3.620299 2.356036 4.946786 5.044389 30 C 6.926747 2.346892 3.614212 4.797130 4.626695 31 C 5.594105 1.355596 4.073166 3.684654 3.620580 32 H 7.995683 6.871771 6.520116 4.709038 3.122878 33 H 6.727325 3.341791 4.858083 4.248922 2.133463 34 H 4.076124 4.768951 5.747085 0.978921 3.239174 35 H 2.859155 2.265170 6.244420 3.361305 4.105029 36 H 2.451011 7.214787 10.599871 6.001140 6.794453 37 H 4.426862 8.677408 11.294069 6.498527 7.203780 38 H 6.776574 10.749417 12.579269 7.892164 8.703540 39 H 7.115559 9.693387 9.657829 5.725343 7.421476 40 H 4.911113 7.322196 7.915032 3.568159 5.597563 41 H 6.561541 4.514779 2.592949 2.248843 3.694713 42 H 8.887353 4.508490 2.599924 5.991675 6.007042 43 H 7.368752 2.559826 4.514200 5.767156 5.363271 44 H 4.107185 2.313154 6.129494 3.365004 2.072331 45 H 3.473439 3.845225 6.735422 2.716993 2.046732 46 H 4.221971 4.646553 5.537947 2.604658 5.144969 47 H 3.518808 4.379038 6.626520 3.933555 5.938514 48 H 4.646325 3.474952 4.927243 3.338330 5.215772 6 7 8 9 10 6 N 0.000000 7 N 2.262683 0.000000 8 N 4.431724 6.392389 0.000000 9 N 9.086672 11.166441 7.616794 0.000000 10 C 1.321617 1.358165 5.712432 9.854706 0.000000 11 C 2.203360 1.322120 5.623308 11.243628 2.086691 12 C 2.430722 3.595069 3.344019 9.959763 3.466982 13 C 3.268131 4.342844 2.936161 9.932511 4.233740 14 C 4.599947 5.839285 2.466898 10.019026 5.691642 15 C 5.704843 6.833772 3.156078 10.326659 6.707799 16 C 4.712533 6.398931 1.304367 8.879904 5.970064 17 C 5.999426 8.003203 2.305036 7.760056 7.319883 18 C 5.210566 7.323592 1.376166 6.856030 6.515109 19 C 8.157052 10.295951 6.471091 1.163380 9.011769 20 C 5.578805 7.808401 2.454865 5.389376 6.802099 21 C 6.465163 8.721816 3.724320 4.831536 7.651953 22 C 7.178377 9.433070 4.867663 3.509066 8.255079 23 C 7.110747 9.315419 5.075000 2.592264 8.086742 24 C 6.312989 8.463503 4.238919 3.509194 7.283447 25 C 5.496765 7.671385 2.858409 4.832088 6.600985 26 C 3.955229 4.229267 4.394187 11.252893 4.539387 27 C 4.283548 4.257649 5.156742 11.401797 4.590461 28 C 5.347067 4.780037 6.511644 12.710681 5.399356 29 C 6.047540 5.251181 7.185734 13.809195 6.090638 30 C 5.820004 5.223764 6.662940 13.695092 6.051424 31 C 4.843716 4.732360 5.331285 12.482755 5.326064 32 H 2.100651 2.150719 6.338653 9.556773 1.081678 33 H 3.230879 2.150511 6.104771 12.185723 3.146814 34 H 3.246033 4.995926 1.870883 8.084084 4.361671 35 H 5.084722 6.084180 3.317791 10.924859 6.118786 36 H 6.863565 8.894904 3.349040 7.721990 8.173377 37 H 6.826446 9.043635 4.065813 5.637537 8.042730 38 H 7.998257 10.238778 5.827985 3.490262 9.046069 39 H 6.586043 8.614475 4.881209 3.490865 7.429233 40 H 5.115807 7.169124 2.511769 5.648134 6.187592 41 H 4.070470 4.330963 4.901934 10.586013 4.386990 42 H 6.984514 5.956441 8.262034 14.807035 6.897742 43 H 6.625116 5.912817 7.425679 14.613968 6.835157 44 H 3.262911 3.967096 4.052103 10.891804 4.125044 45 H 2.528175 4.201294 2.746200 9.134804 3.763252 46 H 5.592037 6.854824 2.958798 9.579354 6.577271 47 H 6.618443 7.837149 3.472615 10.540912 7.685740 48 H 6.028523 6.809718 4.157275 11.270266 6.879750 11 12 13 14 15 11 C 0.000000 12 C 2.515687 0.000000 13 C 3.325181 1.554236 0.000000 14 C 4.741584 2.544911 1.562868 0.000000 15 C 5.811351 3.913800 2.553607 1.533012 0.000000 16 C 5.414294 2.953224 2.505710 1.501901 2.481087 17 C 7.163406 4.732739 4.781200 3.914705 4.691829 18 C 6.621202 4.332024 4.226453 3.661891 4.345055 19 C 10.285021 8.883960 8.850506 8.888754 9.227405 20 C 7.323788 5.299899 5.225500 4.916033 5.463345 21 C 8.297174 6.323218 6.461671 6.129482 6.763562 22 C 9.169180 7.399442 7.522446 7.323725 7.871701 23 C 9.173297 7.598467 7.555001 7.514458 7.902367 24 C 8.302949 6.773974 6.533260 6.569572 6.830459 25 C 7.336206 5.583892 5.284703 5.209820 5.522883 26 C 3.186807 2.502852 1.520219 2.534736 3.001284 27 C 3.558731 3.558962 2.529453 3.631706 3.687909 28 C 4.185948 4.691765 3.804315 4.784087 4.697346 29 C 4.493074 5.048940 4.347070 5.135625 5.137795 30 C 4.198137 4.366735 3.844410 4.425630 4.665925 31 C 3.549620 3.092051 2.557056 3.118696 3.624900 32 H 3.131352 4.454277 5.157507 6.596597 7.553259 33 H 1.080661 2.847352 3.527393 4.800806 5.821402 34 H 4.368166 2.664215 1.921321 2.471386 3.047972 35 H 4.861747 2.744966 2.170146 1.093018 2.158142 36 H 8.081671 5.686025 5.840026 4.953289 5.697653 37 H 8.535391 6.467847 6.752896 6.298942 7.052422 38 H 9.999996 8.253731 8.482140 8.257604 8.857537 39 H 8.560728 7.244066 6.881047 7.045136 7.163776 40 H 6.803690 5.119353 4.579741 4.582386 4.735201 41 H 3.866519 3.802961 2.723088 3.875092 3.837927 42 H 5.317013 6.094106 5.431399 6.189359 6.109075 43 H 4.860682 5.049419 4.694526 5.099483 5.379325 44 H 2.727174 1.090482 2.193557 2.810443 4.225312 45 H 3.309767 1.091100 2.181693 2.753873 4.188735 46 H 5.989788 4.211202 2.772647 2.166614 1.092409 47 H 6.772706 4.711416 3.507542 2.172176 1.092927 48 H 5.768741 4.233567 2.815920 2.172047 1.093103 16 17 18 19 20 16 C 0.000000 17 C 2.431902 0.000000 18 C 2.227401 1.371545 0.000000 19 C 7.726336 6.609999 5.692655 0.000000 20 C 3.590475 2.535577 1.466761 4.225997 0.000000 21 C 4.716853 3.032221 2.500751 3.716749 1.403233 22 C 5.971856 4.410175 3.771766 2.451230 2.424123 23 C 6.314476 5.205523 4.263781 1.428884 2.797113 24 C 5.532319 4.942783 3.760041 2.451106 2.424765 25 C 4.148738 3.760321 2.481932 3.717031 1.403032 26 C 3.850526 6.217350 5.715443 10.201693 6.704926 27 C 4.868702 7.214110 6.515573 10.418390 7.308056 28 C 6.128997 8.515387 7.874871 11.750379 8.692620 29 C 6.577070 8.977032 8.523765 12.808745 9.494685 30 C 5.864766 8.202003 7.933764 12.641353 9.044775 31 C 4.514028 6.830300 6.574578 11.406238 7.713088 32 H 6.761194 7.931067 7.036201 8.809504 7.112115 33 H 5.676458 7.563434 7.156993 11.196536 8.010440 34 H 2.411729 4.130644 3.107495 7.020615 3.705867 35 H 2.121069 4.272614 4.332339 9.781045 5.694259 36 H 3.491395 1.081062 2.215549 6.611515 2.942247 37 H 4.824283 2.747060 2.727963 4.584393 2.163234 38 H 6.862251 5.077648 4.648208 2.673235 3.408989 39 H 6.175386 5.882237 4.631253 2.673421 3.409794 40 H 3.767240 4.026708 2.681411 4.593201 2.153045 41 H 4.889096 7.109949 6.235812 9.646024 6.839185 42 H 7.644842 10.048540 9.603715 13.823835 10.567282 43 H 6.510097 8.765933 8.639093 13.541931 9.826109 44 H 3.358265 5.078970 4.952479 9.799798 6.063074 45 H 2.559883 3.873258 3.486845 8.044901 4.416181 46 H 2.756366 4.797599 4.168443 8.517125 5.049695 47 H 2.702925 4.532678 4.420792 9.432420 5.596524 48 H 3.435205 5.726851 5.396679 10.188621 6.502453 21 22 23 24 25 21 C 0.000000 22 C 1.385847 0.000000 23 C 2.411222 1.403095 0.000000 24 C 2.793671 2.431520 1.402200 0.000000 25 C 2.418846 2.793125 2.410818 1.386598 0.000000 26 C 7.967497 8.999194 8.948926 7.849511 6.649732 27 C 8.626261 9.519858 9.268048 8.057219 6.989070 28 C 10.012565 10.904147 10.626872 9.395219 8.354172 29 C 10.779688 11.772417 11.621830 10.443922 9.319464 30 C 10.267145 11.363261 11.376672 10.291426 9.073820 31 C 8.911626 10.034409 10.110667 9.076812 7.824264 32 H 7.871326 8.304302 8.029182 7.279781 6.791171 33 H 9.013489 9.972140 10.033418 9.144031 8.094831 34 H 5.028978 5.919918 5.767717 4.661428 3.470988 35 H 6.797942 8.064102 8.383659 7.524640 6.151492 36 H 2.940250 4.261649 5.278758 5.290282 4.290359 37 H 1.085424 2.135532 3.390996 3.878864 3.406677 38 H 2.149455 1.085103 2.159935 3.413480 3.878188 39 H 3.878882 3.413751 2.159221 1.085231 2.150512 40 H 3.400300 3.877780 3.395865 2.144930 1.084694 41 H 8.173430 8.950686 8.567169 7.305300 6.340887 42 H 11.858248 12.838510 12.658405 11.460671 10.359768 43 H 11.003136 12.152134 12.248328 11.208102 9.956913 44 H 7.008003 8.163637 8.484986 7.727470 6.498664 45 H 5.334220 6.431807 6.740405 6.043510 4.863078 46 H 6.414372 7.393214 7.254952 6.088349 4.861045 47 H 6.811126 7.960345 8.091865 7.109322 5.797489 48 H 7.817862 8.910147 8.888371 7.763809 6.487703 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409117 1.387493 0.000000 29 C 2.827399 2.431626 1.387771 0.000000 30 C 2.445097 2.789199 2.385308 1.391872 0.000000 31 C 1.396672 2.382757 2.726742 2.397722 1.386506 32 H 5.505099 5.409587 6.183601 6.968221 7.043096 33 H 3.030445 3.512153 3.879393 3.860078 3.415760 34 H 3.192522 3.612416 4.999013 5.878809 5.632013 35 H 2.761920 4.048084 5.009092 5.062297 4.101975 36 H 7.271789 8.289792 9.586812 10.019040 9.199722 37 H 8.271623 9.072459 10.445873 11.098927 10.461419 38 H 9.974613 10.538705 11.923990 12.763551 12.310105 39 H 8.075612 8.096936 9.378969 10.520118 10.510439 40 H 5.840931 6.067802 7.410682 8.422460 8.265610 41 H 2.147246 1.082987 2.149425 3.407611 3.872098 42 H 3.911862 3.408586 2.150237 1.084661 2.165302 43 H 3.413293 3.873580 3.383455 2.165391 1.084900 44 H 2.740198 3.978652 4.909208 4.961632 4.031983 45 H 3.453192 4.464927 5.683842 6.108732 5.414095 46 H 3.330069 3.685390 4.785845 5.490967 5.257523 47 H 4.009044 4.748711 5.679231 6.002006 5.433117 48 H 2.664986 3.207414 3.966576 4.283079 3.885515 31 32 33 34 35 31 C 0.000000 32 H 6.360552 0.000000 33 H 2.964454 4.162968 0.000000 34 H 4.428163 4.989651 4.939407 0.000000 35 H 2.822247 7.099998 4.711796 3.477709 0.000000 36 H 7.829520 8.736535 8.487377 5.170576 5.219533 37 H 9.081984 8.330486 9.186212 5.557518 6.815323 38 H 10.966452 9.052721 10.807689 6.942003 8.936682 39 H 9.374704 7.333875 9.426524 4.962206 8.060840 40 H 7.074395 6.444255 7.520547 2.703995 5.604511 41 H 3.371245 5.056198 4.098640 3.176420 4.531416 42 H 3.392049 7.724820 4.622103 6.934250 6.071447 43 H 2.137793 7.847217 3.937669 6.552698 4.572829 44 H 2.798142 5.163402 2.683108 3.642015 2.564055 45 H 4.096724 4.614352 3.792516 2.552961 3.056530 46 H 4.260043 7.311749 6.160051 2.614709 3.063816 47 H 4.433051 8.530890 6.745220 3.861300 2.517089 48 H 3.079360 7.764527 5.621462 3.716482 2.482297 36 37 38 39 40 36 H 0.000000 37 H 2.325408 0.000000 38 H 4.727137 2.462495 0.000000 39 H 6.303972 4.964043 4.308092 0.000000 40 H 4.757069 4.302344 4.962860 2.477705 0.000000 41 H 8.185154 8.730942 9.990548 7.243234 5.377814 42 H 11.087165 12.183454 13.834131 11.494622 9.443117 43 H 9.715208 11.114225 13.068287 11.478861 9.188733 44 H 5.964838 7.009907 8.964211 8.254633 6.076009 45 H 4.771996 5.427648 7.243492 6.628721 4.577118 46 H 5.813823 6.860652 8.424367 6.307636 3.966668 47 H 5.432712 7.012104 8.900520 7.514344 5.115868 48 H 6.732103 8.111518 9.907167 8.017283 5.633910 41 42 43 44 45 41 H 0.000000 42 H 4.293615 0.000000 43 H 4.956550 2.523204 0.000000 44 H 4.466677 5.958299 4.510768 0.000000 45 H 4.539394 7.164374 6.068090 1.773069 0.000000 46 H 3.523684 6.454823 6.092547 4.758613 4.401034 47 H 4.916717 6.925176 6.013957 4.910496 4.845541 48 H 3.562867 5.187903 4.585749 4.419930 4.746126 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774287 1.773289 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326910 0.0737327 0.0661732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8160117052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7616029293 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000399 0.000042 0.000026 Rot= 1.000000 0.000001 -0.000004 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 576. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2351 1271. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 576. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3094 1478. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406438 A.U. after 6 cycles NFock= 6 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 -0.000004561 -0.000009989 0.000002554 2 9 0.000005447 0.000002103 -0.000005831 3 9 0.000011297 0.000001415 -0.000005938 4 8 0.000001399 -0.000003402 0.000001026 5 7 -0.000018484 0.000023627 0.000008000 6 7 0.000013082 -0.000000318 0.000000374 7 7 0.000001889 0.000001853 0.000001178 8 7 -0.000017395 0.000011617 -0.000022100 9 7 -0.000003549 0.000027081 -0.000008434 10 6 -0.000007538 -0.000000605 0.000005854 11 6 -0.000005315 -0.000016786 0.000007216 12 6 0.000002950 -0.000023407 -0.000017054 13 6 -0.000017436 0.000018836 -0.000012217 14 6 0.000016812 -0.000000171 0.000007968 15 6 0.000003951 0.000005976 0.000010988 16 6 0.000029471 -0.000019177 0.000001361 17 6 -0.000003603 0.000006853 -0.000006038 18 6 0.000009252 -0.000008849 0.000009142 19 6 0.000004094 -0.000044438 0.000017015 20 6 0.000002193 -0.000001143 -0.000003808 21 6 0.000001596 -0.000005982 -0.000015096 22 6 0.000007239 -0.000000046 -0.000011980 23 6 -0.000002599 0.000019421 0.000000400 24 6 -0.000006437 0.000007542 0.000004430 25 6 -0.000008368 0.000006256 0.000008416 26 6 0.000002837 -0.000007404 0.000001226 27 6 0.000008547 -0.000000098 0.000000841 28 6 -0.000023392 0.000004583 0.000017709 29 6 0.000015301 0.000001019 -0.000008757 30 6 0.000003806 -0.000002851 0.000001000 31 6 -0.000016570 0.000000045 0.000005756 32 1 -0.000001885 0.000006173 0.000001157 33 1 -0.000001713 0.000006892 -0.000000071 34 1 0.000000190 -0.000007645 0.000008925 35 1 -0.000001566 0.000003247 -0.000001530 36 1 -0.000001258 -0.000000348 -0.000000342 37 1 -0.000003048 -0.000002302 0.000001771 38 1 0.000000037 -0.000000846 0.000000421 39 1 0.000001309 0.000002382 0.000002206 40 1 0.000001668 0.000000023 -0.000002169 41 1 0.000000463 0.000003478 -0.000000923 42 1 -0.000000377 0.000001089 0.000002911 43 1 -0.000001197 -0.000000712 -0.000001548 44 1 -0.000004765 0.000007041 -0.000007490 45 1 0.000003051 -0.000004135 0.000005513 46 1 0.000001158 0.000001293 -0.000000143 47 1 -0.000000757 -0.000007824 -0.000002316 48 1 0.000002777 -0.000001366 -0.000001573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044438 RMS 0.000009560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034939 RMS 0.000005448 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= -4.64D-08 DEPred=-8.42D-08 R= 5.52D-01 Trust test= 5.52D-01 RLast= 2.53D-03 DXMaxT set to 6.31D-02 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00187 0.00284 0.00354 0.00813 0.00900 Eigenvalues --- 0.01034 0.01152 0.01315 0.01597 0.01639 Eigenvalues --- 0.01802 0.01888 0.02049 0.02064 0.02125 Eigenvalues --- 0.02132 0.02156 0.02164 0.02170 0.02174 Eigenvalues --- 0.02191 0.02200 0.02204 0.02217 0.02221 Eigenvalues --- 0.02229 0.02241 0.02244 0.02262 0.02293 Eigenvalues --- 0.02372 0.02452 0.02508 0.02544 0.03086 Eigenvalues --- 0.04421 0.04523 0.04790 0.05074 0.05365 Eigenvalues --- 0.05561 0.05608 0.05635 0.05984 0.06291 Eigenvalues --- 0.06891 0.08301 0.08487 0.09406 0.12539 Eigenvalues --- 0.15084 0.15723 0.15976 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16025 0.16065 0.16109 0.16407 0.16724 Eigenvalues --- 0.18873 0.19402 0.20485 0.22026 0.22407 Eigenvalues --- 0.22631 0.22977 0.23218 0.23522 0.23710 Eigenvalues --- 0.24255 0.24422 0.24673 0.24961 0.24988 Eigenvalues --- 0.25028 0.25056 0.25234 0.25825 0.26128 Eigenvalues --- 0.26770 0.28240 0.29094 0.30048 0.30460 Eigenvalues --- 0.31228 0.33123 0.33972 0.34435 0.34495 Eigenvalues --- 0.34541 0.34604 0.34854 0.35020 0.35283 Eigenvalues --- 0.35360 0.35385 0.35396 0.35432 0.35450 Eigenvalues --- 0.35642 0.35885 0.35914 0.36149 0.36566 Eigenvalues --- 0.39339 0.41103 0.41566 0.41919 0.42333 Eigenvalues --- 0.43124 0.43688 0.44723 0.45376 0.46417 Eigenvalues --- 0.46573 0.46783 0.46888 0.47036 0.47339 Eigenvalues --- 0.47798 0.47869 0.48938 0.49821 0.52322 Eigenvalues --- 0.53099 0.53930 0.54348 0.56183 0.59775 Eigenvalues --- 0.64420 0.66016 1.26278 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-5.48211722D-08. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71648 0.30333 0.13534 -0.13305 -0.03226 RFO-DIIS coefs: -0.06639 0.04635 0.03551 -0.00530 0.00000 Iteration 1 RMS(Cart)= 0.00053421 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27902 0.00000 0.00003 -0.00001 0.00002 3.27905 R2 3.24071 -0.00001 -0.00001 0.00000 -0.00001 3.24070 R3 2.56171 -0.00001 -0.00001 0.00000 -0.00001 2.56170 R4 2.54444 0.00001 0.00000 0.00000 0.00001 2.54445 R5 2.65529 0.00001 0.00004 -0.00004 0.00001 2.65530 R6 1.84989 0.00001 -0.00001 0.00002 0.00001 1.84990 R7 2.54950 0.00001 -0.00004 0.00006 0.00002 2.54951 R8 2.54111 -0.00001 0.00003 -0.00004 -0.00001 2.54110 R9 2.72595 0.00000 0.00004 -0.00003 0.00001 2.72596 R10 2.49749 -0.00000 -0.00001 0.00000 -0.00001 2.49749 R11 2.56656 -0.00000 0.00002 -0.00002 -0.00000 2.56656 R12 2.49844 0.00000 -0.00003 0.00004 0.00000 2.49845 R13 2.46490 -0.00003 0.00000 -0.00003 -0.00003 2.46487 R14 2.60058 0.00000 -0.00000 0.00001 0.00000 2.60058 R15 2.19847 -0.00002 0.00001 -0.00002 -0.00001 2.19846 R16 2.04408 0.00000 -0.00001 0.00001 0.00000 2.04408 R17 2.04215 0.00000 -0.00001 0.00001 0.00000 2.04216 R18 2.93708 -0.00001 0.00007 -0.00008 -0.00001 2.93707 R19 2.06071 0.00001 -0.00002 0.00004 0.00001 2.06072 R20 2.06188 0.00001 -0.00002 0.00003 0.00001 2.06189 R21 2.95339 -0.00002 0.00008 -0.00010 -0.00002 2.95338 R22 2.87280 -0.00001 0.00003 -0.00005 -0.00002 2.87278 R23 2.89697 -0.00001 0.00002 -0.00004 -0.00002 2.89695 R24 2.83818 -0.00002 -0.00000 -0.00002 -0.00002 2.83817 R25 2.06550 0.00000 -0.00002 0.00003 0.00001 2.06551 R26 2.06435 -0.00000 0.00000 -0.00001 -0.00000 2.06435 R27 2.06533 0.00001 -0.00002 0.00003 0.00001 2.06534 R28 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.59184 0.00000 0.00001 -0.00000 0.00000 2.59185 R30 2.04291 0.00000 0.00000 -0.00000 0.00000 2.04291 R31 2.77178 -0.00001 0.00001 -0.00002 -0.00002 2.77176 R32 2.70020 0.00001 -0.00003 0.00005 0.00001 2.70021 R33 2.65173 -0.00001 0.00003 -0.00005 -0.00002 2.65171 R34 2.65135 -0.00001 0.00004 -0.00006 -0.00002 2.65133 R35 2.61887 -0.00000 -0.00001 0.00001 0.00000 2.61887 R36 2.05115 0.00000 -0.00001 0.00001 0.00000 2.05116 R37 2.65147 -0.00001 0.00004 -0.00005 -0.00002 2.65145 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64977 -0.00001 0.00002 -0.00003 -0.00001 2.64977 R40 2.62029 -0.00000 -0.00001 0.00001 -0.00000 2.62029 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 2.63574 -0.00000 0.00001 -0.00001 -0.00000 2.63574 R44 2.63933 0.00001 -0.00000 0.00001 0.00001 2.63933 R45 2.62198 -0.00001 0.00001 -0.00002 -0.00001 2.62197 R46 2.04655 -0.00000 0.00001 -0.00001 -0.00000 2.04655 R47 2.62251 -0.00001 0.00002 -0.00002 -0.00001 2.62250 R48 2.63026 0.00000 -0.00001 0.00001 0.00000 2.63026 R49 2.04971 -0.00000 0.00001 -0.00001 -0.00000 2.04971 R50 2.62012 0.00000 0.00000 0.00001 0.00001 2.62012 R51 2.05016 0.00000 -0.00000 0.00000 0.00000 2.05016 A1 1.56447 -0.00000 -0.00002 0.00001 -0.00000 1.56447 A2 1.85025 0.00001 0.00008 -0.00007 0.00001 1.85026 A3 1.91560 -0.00000 0.00007 -0.00009 -0.00002 1.91558 A4 2.11267 0.00000 -0.00010 0.00008 -0.00002 2.11265 A5 2.25088 0.00000 0.00002 -0.00000 0.00002 2.25090 A6 1.78648 0.00000 -0.00014 0.00015 0.00001 1.78650 A7 1.78451 0.00000 -0.00011 0.00011 0.00000 1.78451 A8 1.96116 0.00000 -0.00004 0.00004 0.00000 1.96117 A9 2.01060 -0.00000 0.00015 -0.00016 -0.00001 2.01059 A10 2.12146 0.00000 -0.00009 0.00011 0.00002 2.12148 A11 2.15110 -0.00000 -0.00006 0.00005 -0.00001 2.15109 A12 1.92754 0.00000 0.00001 -0.00001 0.00001 1.92755 A13 2.14378 0.00000 -0.00000 0.00001 0.00000 2.14378 A14 2.21183 -0.00001 -0.00001 0.00000 -0.00001 2.21182 A15 1.94252 0.00002 0.00001 0.00004 0.00005 1.94257 A16 1.90251 -0.00001 0.00007 -0.00007 0.00000 1.90252 A17 1.86665 -0.00001 -0.00003 -0.00003 -0.00006 1.86659 A18 1.93483 -0.00000 0.00005 -0.00004 0.00001 1.93483 A19 1.91786 -0.00001 -0.00004 0.00002 -0.00002 1.91784 A20 1.89770 0.00001 -0.00006 0.00008 0.00002 1.89771 A21 1.91665 0.00000 -0.00004 0.00004 0.00000 1.91665 A22 1.93034 -0.00001 0.00003 -0.00008 -0.00005 1.93029 A23 1.87358 0.00000 -0.00002 0.00001 -0.00000 1.87358 A24 1.91041 -0.00000 0.00002 -0.00004 -0.00002 1.91040 A25 1.90220 0.00000 0.00001 0.00002 0.00003 1.90223 A26 1.93019 0.00001 -0.00001 0.00005 0.00004 1.93023 A27 1.93978 0.00001 0.00000 0.00000 0.00000 1.93978 A28 1.91413 -0.00001 -0.00005 0.00003 -0.00001 1.91412 A29 1.89005 -0.00000 0.00007 -0.00007 0.00001 1.89006 A30 1.91409 -0.00001 0.00006 -0.00008 -0.00002 1.91407 A31 1.90927 0.00000 -0.00003 0.00005 0.00002 1.90929 A32 1.89585 0.00001 -0.00006 0.00007 0.00001 1.89586 A33 1.92151 -0.00000 0.00004 -0.00004 -0.00000 1.92151 A34 1.92865 0.00000 -0.00003 0.00005 0.00002 1.92867 A35 1.92829 0.00000 0.00000 -0.00001 -0.00001 1.92829 A36 1.89762 -0.00000 -0.00000 -0.00000 -0.00000 1.89762 A37 1.89459 0.00000 0.00001 -0.00001 0.00000 1.89459 A38 1.89237 -0.00000 -0.00001 0.00001 -0.00000 1.89237 A39 1.98206 0.00001 0.00003 -0.00003 0.00000 1.98206 A40 2.15602 0.00000 -0.00003 -0.00000 -0.00003 2.15599 A41 2.14511 -0.00001 0.00000 0.00003 0.00003 2.14514 A42 1.92648 -0.00000 0.00000 0.00000 0.00000 1.92649 A43 2.10813 -0.00000 -0.00000 0.00000 -0.00000 2.10813 A44 2.24827 0.00000 0.00000 -0.00000 -0.00000 2.24827 A45 1.99049 -0.00000 0.00003 -0.00003 -0.00000 1.99049 A46 2.08374 -0.00000 -0.00002 0.00002 -0.00000 2.08374 A47 2.20889 0.00000 -0.00000 0.00001 0.00001 2.20890 A48 2.11559 0.00000 -0.00001 0.00001 0.00000 2.11560 A49 2.08941 0.00000 -0.00002 0.00002 0.00000 2.08941 A50 2.07819 -0.00000 0.00002 -0.00003 -0.00001 2.07818 A51 2.10693 0.00000 -0.00001 0.00002 0.00000 2.10693 A52 2.09791 0.00000 0.00002 -0.00002 0.00001 2.09792 A53 2.07818 -0.00000 -0.00001 -0.00000 -0.00001 2.07817 A54 2.08855 0.00000 -0.00002 0.00003 0.00001 2.08855 A55 2.10145 -0.00000 -0.00002 0.00002 0.00000 2.10145 A56 2.09314 -0.00000 0.00004 -0.00005 -0.00001 2.09313 A57 2.09246 0.00000 -0.00002 0.00002 0.00001 2.09247 A58 2.09338 0.00000 -0.00003 0.00004 0.00001 2.09339 A59 2.09734 -0.00001 0.00005 -0.00006 -0.00002 2.09732 A60 2.08815 0.00000 -0.00003 0.00004 0.00001 2.08816 A61 2.09312 -0.00000 0.00004 -0.00005 -0.00001 2.09311 A62 2.10191 -0.00000 -0.00001 0.00001 -0.00000 2.10191 A63 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A64 2.08255 0.00000 0.00001 -0.00002 -0.00000 2.08255 A65 2.09343 -0.00000 -0.00001 0.00001 -0.00000 2.09343 A66 2.10021 -0.00001 0.00000 -0.00002 -0.00002 2.10019 A67 2.13667 0.00001 0.00002 -0.00000 0.00001 2.13668 A68 2.04569 0.00000 -0.00002 0.00002 0.00000 2.04569 A69 2.09382 -0.00000 0.00001 -0.00001 -0.00000 2.09382 A70 2.08749 0.00000 0.00000 0.00001 0.00001 2.08750 A71 2.10186 -0.00000 -0.00001 0.00001 -0.00000 2.10186 A72 2.07042 -0.00000 -0.00000 0.00000 -0.00000 2.07042 A73 2.07701 -0.00001 0.00002 -0.00003 -0.00001 2.07700 A74 2.13575 0.00001 -0.00001 0.00003 0.00001 2.13576 A75 2.06325 -0.00000 0.00001 -0.00002 -0.00001 2.06324 A76 2.10049 0.00000 -0.00000 0.00001 0.00001 2.10050 A77 2.11945 0.00000 -0.00001 0.00001 -0.00000 2.11945 A78 2.08233 0.00000 -0.00001 0.00002 0.00001 2.08234 A79 2.11926 -0.00000 -0.00000 -0.00000 -0.00001 2.11925 A80 2.08160 -0.00000 0.00001 -0.00001 -0.00000 2.08160 A81 2.08320 0.00001 -0.00000 0.00002 0.00002 2.08322 A82 2.05440 -0.00000 -0.00001 0.00001 -0.00001 2.05439 A83 2.14553 -0.00001 0.00002 -0.00003 -0.00001 2.14552 A84 3.14160 0.00000 -0.00019 0.00018 -0.00001 3.14160 A85 3.14251 -0.00003 -0.00032 -0.00022 -0.00054 3.14197 D1 0.00071 0.00000 0.00005 0.00002 0.00007 0.00077 D2 3.14043 0.00000 0.00001 0.00009 0.00010 3.14054 D3 0.00752 -0.00000 -0.00006 -0.00002 -0.00008 0.00744 D4 -3.10978 -0.00000 0.00000 -0.00006 -0.00006 -3.10984 D5 1.28555 -0.00000 0.00001 -0.00012 -0.00011 1.28544 D6 -0.82477 0.00001 -0.00001 -0.00004 -0.00006 -0.82483 D7 -2.93199 0.00000 -0.00001 -0.00007 -0.00007 -2.93207 D8 0.00834 0.00000 0.00003 0.00004 0.00007 0.00841 D9 3.06173 -0.00000 0.00000 -0.00008 -0.00008 3.06165 D10 -0.00988 -0.00000 -0.00003 -0.00002 -0.00006 -0.00993 D11 3.13991 0.00000 0.00005 -0.00004 0.00001 3.13992 D12 -3.05425 0.00000 0.00001 0.00010 0.00011 -3.05414 D13 0.09553 0.00000 0.00010 0.00008 0.00018 0.09571 D14 -1.55357 0.00000 0.00004 0.00003 0.00006 -1.55350 D15 2.59021 0.00000 -0.00008 0.00010 0.00002 2.59023 D16 0.54138 0.00000 -0.00003 0.00006 0.00003 0.54141 D17 1.48119 0.00000 -0.00000 -0.00011 -0.00012 1.48108 D18 -0.65821 -0.00000 -0.00012 -0.00004 -0.00016 -0.65837 D19 -2.70704 -0.00000 -0.00007 -0.00008 -0.00015 -2.70719 D20 -0.00442 -0.00000 -0.00002 -0.00004 -0.00006 -0.00448 D21 3.12927 -0.00000 0.00002 -0.00005 -0.00004 3.12923 D22 -0.00121 0.00000 0.00000 0.00002 0.00003 -0.00118 D23 -3.13475 0.00000 -0.00004 0.00004 0.00000 -3.13475 D24 0.00656 0.00000 0.00002 0.00000 0.00002 0.00658 D25 3.13957 -0.00000 -0.00008 0.00002 -0.00006 3.13951 D26 -0.00881 -0.00000 -0.00003 -0.00001 -0.00004 -0.00885 D27 3.13464 -0.00000 0.00001 -0.00008 -0.00007 3.13457 D28 0.01497 -0.00000 -0.00002 -0.00001 -0.00002 0.01494 D29 -3.13815 0.00000 0.00000 0.00001 0.00001 -3.13814 D30 0.94621 0.00000 -0.00038 -0.00001 -0.00038 0.94583 D31 3.06850 -0.00001 -0.00035 -0.00010 -0.00045 3.06805 D32 -1.10165 -0.00000 -0.00034 -0.00006 -0.00040 -1.10205 D33 3.06690 0.00000 -0.00024 -0.00010 -0.00034 3.06656 D34 -1.09400 -0.00001 -0.00022 -0.00019 -0.00041 -1.09441 D35 1.01903 0.00000 -0.00021 -0.00015 -0.00035 1.01868 D36 -1.11816 0.00000 -0.00031 -0.00002 -0.00033 -1.11849 D37 1.00413 -0.00001 -0.00028 -0.00011 -0.00040 1.00373 D38 3.11716 0.00000 -0.00027 -0.00007 -0.00034 3.11682 D39 -1.04080 0.00000 0.00003 -0.00007 -0.00004 -1.04084 D40 1.07859 -0.00001 0.00007 -0.00015 -0.00008 1.07851 D41 -3.13841 -0.00000 0.00002 -0.00009 -0.00007 -3.13848 D42 3.12836 0.00001 0.00004 -0.00004 -0.00000 3.12836 D43 -1.03544 -0.00000 0.00008 -0.00012 -0.00004 -1.03547 D44 1.03076 0.00000 0.00003 -0.00006 -0.00003 1.03073 D45 1.03238 0.00000 0.00002 -0.00007 -0.00006 1.03232 D46 -3.13142 -0.00001 0.00006 -0.00015 -0.00009 -3.13151 D47 -1.06523 -0.00000 0.00001 -0.00009 -0.00008 -1.06531 D48 -0.03420 -0.00000 -0.00006 -0.00002 -0.00008 -0.03428 D49 -3.13689 -0.00000 -0.00011 0.00009 -0.00002 -3.13691 D50 2.04077 0.00000 -0.00011 0.00005 -0.00006 2.04071 D51 -1.06192 0.00000 -0.00016 0.00016 -0.00001 -1.06192 D52 -2.14151 0.00000 -0.00008 0.00004 -0.00004 -2.14155 D53 1.03898 0.00000 -0.00013 0.00015 0.00002 1.03900 D54 1.00613 -0.00000 0.00008 -0.00008 -0.00000 1.00613 D55 3.10257 -0.00000 0.00008 -0.00008 0.00000 3.10258 D56 -1.08632 -0.00000 0.00004 -0.00004 0.00000 -1.08632 D57 -1.11328 0.00000 0.00010 -0.00007 0.00003 -1.11326 D58 0.98316 0.00000 0.00010 -0.00007 0.00003 0.98319 D59 3.07745 0.00000 0.00006 -0.00003 0.00003 3.07748 D60 3.09231 0.00000 0.00015 -0.00013 0.00002 3.09233 D61 -1.09443 -0.00000 0.00015 -0.00013 0.00002 -1.09441 D62 0.99986 0.00000 0.00011 -0.00009 0.00003 0.99988 D63 2.33818 0.00000 0.00028 -0.00010 0.00018 2.33836 D64 -0.80545 0.00000 0.00024 -0.00002 0.00022 -0.80523 D65 -1.81025 0.00000 0.00029 -0.00013 0.00016 -1.81009 D66 1.32931 0.00000 0.00025 -0.00005 0.00020 1.32951 D67 0.27559 0.00000 0.00025 -0.00008 0.00018 0.27576 D68 -2.86804 0.00000 0.00021 0.00000 0.00021 -2.86783 D69 -0.01412 0.00000 0.00005 0.00002 0.00007 -0.01405 D70 3.13997 0.00000 0.00003 -0.00000 0.00003 3.14000 D71 3.10068 0.00000 -0.00001 0.00006 0.00005 3.10073 D72 -0.02841 0.00000 -0.00003 0.00004 0.00001 -0.02840 D73 2.85378 0.00000 -0.00004 0.00021 0.00017 2.85395 D74 -0.28566 0.00000 -0.00002 0.00019 0.00017 -0.28549 D75 -0.30091 0.00000 -0.00003 0.00023 0.00021 -0.30071 D76 2.84283 0.00000 0.00000 0.00021 0.00021 2.84304 D77 3.13304 0.00000 0.00001 0.00001 0.00002 3.13306 D78 -0.02820 0.00000 0.00004 -0.00002 0.00002 -0.02818 D79 -0.01069 0.00000 -0.00002 0.00003 0.00001 -0.01067 D80 3.11126 0.00000 0.00001 0.00001 0.00002 3.11128 D81 -3.13643 -0.00000 -0.00002 0.00000 -0.00002 -3.13645 D82 -0.00377 -0.00000 -0.00001 -0.00001 -0.00002 -0.00379 D83 0.00726 -0.00000 0.00001 -0.00002 -0.00001 0.00725 D84 3.13993 -0.00000 0.00002 -0.00004 -0.00001 3.13991 D85 0.00688 -0.00000 0.00001 -0.00002 -0.00001 0.00687 D86 3.13846 0.00000 0.00002 -0.00002 -0.00000 3.13846 D87 -3.11528 -0.00000 -0.00001 -0.00000 -0.00001 -3.11530 D88 0.01629 0.00000 -0.00001 0.00000 -0.00001 0.01629 D89 3.13826 0.00000 0.00001 -0.00000 0.00001 3.13827 D90 0.00043 0.00000 0.00000 0.00001 0.00001 0.00044 D91 0.00663 0.00000 0.00000 -0.00000 0.00000 0.00663 D92 -3.13120 0.00000 -0.00001 0.00001 -0.00000 -3.13120 D93 3.14156 -0.00000 -0.00002 0.00001 -0.00001 3.14155 D94 0.00389 -0.00000 -0.00001 0.00001 -0.00000 0.00389 D95 -0.00380 -0.00000 -0.00001 0.00000 -0.00001 -0.00381 D96 -3.14147 -0.00000 0.00000 -0.00000 0.00000 -3.14147 D97 -0.00011 0.00000 0.00001 0.00001 0.00001 -0.00010 D98 -3.13272 0.00000 -0.00001 0.00002 0.00001 -3.13270 D99 3.13755 -0.00000 -0.00001 0.00001 0.00000 3.13755 D100 0.00494 -0.00000 -0.00002 0.00002 0.00000 0.00494 D101 -3.10363 0.00000 0.00002 0.00003 0.00005 -3.10358 D102 0.03249 0.00000 0.00002 0.00002 0.00004 0.03253 D103 0.00104 -0.00000 0.00008 -0.00007 0.00000 0.00104 D104 3.13716 -0.00000 0.00007 -0.00008 -0.00001 3.13715 D105 -0.02763 0.00000 0.00004 -0.00002 0.00001 -0.02762 D106 3.10256 -0.00000 -0.00004 -0.00003 -0.00006 3.10249 D107 -3.13147 0.00000 -0.00002 0.00008 0.00006 -3.13141 D108 -0.00128 -0.00000 -0.00009 0.00008 -0.00001 -0.00129 D109 3.13919 -0.00000 -0.00002 0.00001 -0.00002 3.13917 D110 -0.00001 0.00000 -0.00002 0.00004 0.00001 0.00000 D111 0.00311 -0.00000 -0.00002 0.00002 -0.00000 0.00311 D112 -3.13609 0.00000 -0.00002 0.00005 0.00003 -3.13606 D113 -3.14002 0.00000 -0.00002 0.00003 0.00001 -3.14001 D114 0.00104 0.00000 -0.00000 0.00001 0.00001 0.00105 D115 -0.00083 -0.00000 -0.00002 -0.00000 -0.00002 -0.00085 D116 3.14023 -0.00000 -0.00000 -0.00002 -0.00002 3.14021 D117 0.00060 0.00000 0.00001 0.00000 0.00001 0.00062 D118 3.14111 -0.00000 0.00000 -0.00001 -0.00000 3.14111 D119 -3.14045 0.00000 -0.00001 0.00002 0.00001 -3.14044 D120 0.00006 -0.00000 -0.00002 0.00001 -0.00001 0.00005 D121 3.13083 -0.00000 -0.00003 -0.00005 -0.00007 3.13076 D122 0.00046 -0.00000 0.00005 -0.00004 0.00000 0.00046 D123 -0.00970 -0.00000 -0.00002 -0.00004 -0.00005 -0.00976 D124 -3.14007 0.00000 0.00005 -0.00003 0.00002 -3.14005 Item Value Threshold Converged? Maximum Force 0.000035 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002659 0.000006 NO RMS Displacement 0.000534 0.000004 NO Predicted change in Energy=-2.581183D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995307 7.984674 6.706807 2 9 0 -2.013314 10.796961 2.824159 3 9 0 2.464919 9.475074 0.055267 4 8 0 1.049356 8.394215 4.508561 5 7 0 1.082594 11.161154 5.094848 6 7 0 2.109651 10.877047 5.922271 7 7 0 2.698310 12.493238 4.452204 8 7 0 -0.529446 7.361402 6.476803 9 7 0 3.814710 4.262716 11.912029 10 6 0 3.050752 11.702693 5.498834 11 6 0 1.451479 12.117190 4.224150 12 6 0 -0.144413 10.404328 5.145008 13 6 0 -0.083851 9.167733 4.205434 14 6 0 -1.387542 8.322250 4.372990 15 6 0 -1.376616 7.100010 3.447733 16 6 0 -1.519737 7.874460 5.800467 17 6 0 -2.201340 7.296808 8.062297 18 6 0 -0.888175 7.035573 7.764821 19 6 0 3.015735 4.735104 11.210649 20 6 0 0.111650 6.450116 8.664240 21 6 0 -0.089490 6.417595 10.052594 22 6 0 0.857553 5.852828 10.892070 23 6 0 2.034219 5.314915 10.349152 24 6 0 2.251077 5.349068 8.964247 25 6 0 1.294440 5.913151 8.134001 26 6 0 0.063533 9.644318 2.769405 27 6 0 1.204367 9.322906 2.034162 28 6 0 1.351595 9.799611 0.739482 29 6 0 0.395485 10.598867 0.128791 30 6 0 -0.748083 10.925845 0.851733 31 6 0 -0.893061 10.448081 2.145230 32 1 0 4.024612 11.739364 5.968175 33 1 0 0.788717 12.503987 3.463252 34 1 0 0.849022 7.941058 5.352841 35 1 0 -2.242274 8.957052 4.125692 36 1 0 -2.739472 7.104513 8.979975 37 1 0 -0.984844 6.852979 10.484946 38 1 0 0.698112 5.833018 11.965213 39 1 0 3.162531 4.931770 8.548511 40 1 0 1.453411 5.934733 7.061235 41 1 0 1.973061 8.705297 2.481964 42 1 0 0.544866 10.954606 -0.884925 43 1 0 -1.528333 11.547482 0.425369 44 1 0 -0.975410 11.056787 4.874996 45 1 0 -0.275584 10.079252 6.178267 46 1 0 -0.498596 6.482841 3.651534 47 1 0 -2.273923 6.495312 3.601627 48 1 0 -1.346304 7.413036 2.400847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893692 0.000000 3 F 8.733747 5.428510 0.000000 4 O 4.621613 4.241503 4.796238 0.000000 5 N 5.414583 3.856593 5.490998 2.828566 0.000000 6 N 5.919621 5.157864 6.042639 3.047501 1.349145 7 N 7.604449 5.265670 5.338243 4.418621 2.190428 8 N 2.553789 5.229411 7.393913 2.726407 4.352768 9 N 9.344712 12.619493 13.022036 8.917836 10.076054 10 C 7.199840 5.798190 5.910830 3.991523 2.080893 11 C 6.558595 3.963304 5.038594 3.755415 1.344692 12 C 4.052349 3.005544 5.794617 2.422953 1.442514 13 C 4.016598 2.878390 4.880018 1.405125 2.474950 14 C 2.854043 2.985744 5.900271 2.441728 3.831714 15 C 3.744910 3.802851 5.648641 2.947145 5.025295 16 C 1.735196 4.200362 7.172640 2.922226 4.251162 17 C 1.714905 6.302739 9.520050 4.939674 5.875641 18 C 2.541691 6.310635 8.753949 4.025315 5.294629 19 C 8.183943 11.505245 12.133147 7.885031 9.079327 20 C 3.979899 7.584002 9.423516 4.682786 5.989756 21 C 4.700405 8.667769 10.761957 5.995023 6.960918 22 C 6.075009 9.888252 11.538657 6.873473 7.863635 23 C 6.759469 10.151890 11.111098 6.675669 7.917816 24 C 6.290231 9.250149 9.820366 5.529032 7.079403 25 C 4.972928 7.936451 8.906361 4.399950 6.068184 26 C 5.254907 2.375895 3.627926 2.357810 2.957525 27 C 6.423529 3.626349 2.351207 2.647479 3.572363 28 C 7.602534 4.082058 1.346463 4.033912 4.571145 29 C 7.848679 3.620299 2.356029 4.946759 5.044800 30 C 6.926932 2.346888 3.614205 4.797116 4.627177 31 C 5.594265 1.355592 4.073170 3.684655 3.621040 32 H 7.995157 6.872373 6.520900 4.708783 3.122899 33 H 6.727827 3.342717 4.857812 4.248627 2.133464 34 H 4.076026 4.769002 5.747053 0.978925 3.238847 35 H 2.859149 2.265320 6.244547 3.361280 4.105128 36 H 2.451006 7.214954 10.599796 6.001009 6.794023 37 H 4.426854 8.677581 11.294001 6.498505 7.203321 38 H 6.776563 10.749485 12.579069 7.892069 8.702803 39 H 7.115551 9.693196 9.657302 5.724966 7.420186 40 H 4.911107 7.322040 7.914591 3.567696 5.596397 41 H 6.561499 4.514792 2.592940 2.248799 3.694770 42 H 8.887503 4.508485 2.599919 5.991645 6.007453 43 H 7.368993 2.559820 4.514190 5.767151 5.363788 44 H 4.107723 2.313156 6.129230 3.365003 2.072343 45 H 3.473255 3.845108 6.735468 2.717120 2.046694 46 H 4.221819 4.646563 5.537961 2.604611 5.144893 47 H 3.518627 4.379104 6.626633 3.933516 5.938518 48 H 4.646210 3.474917 4.927389 3.338316 5.215896 6 7 8 9 10 6 N 0.000000 7 N 2.262673 0.000000 8 N 4.430813 6.391647 0.000000 9 N 9.084811 11.164086 7.616773 0.000000 10 C 1.321613 1.358165 5.711484 9.852206 0.000000 11 C 2.203352 1.322122 5.622813 11.241935 2.086696 12 C 2.430721 3.595079 3.343849 9.959248 3.466991 13 C 3.268140 4.342844 2.936069 9.932249 4.233750 14 C 4.599742 5.839315 2.466898 10.018999 5.691518 15 C 5.704683 6.833805 3.156150 10.326878 6.707704 16 C 4.711987 6.398659 1.304352 8.879877 5.969566 17 C 5.998539 8.002639 2.305037 7.760091 7.318992 18 C 5.209498 7.322732 1.376169 6.856034 6.513973 19 C 8.155451 10.293978 6.471094 1.163377 9.009625 20 C 5.577466 7.807137 2.454858 5.389388 6.800565 21 C 6.463938 8.720644 3.724327 4.831540 7.650497 22 C 7.177007 9.431613 4.867664 3.509067 8.253366 23 C 7.109169 9.313611 5.074995 2.592269 8.084716 24 C 6.311273 8.461543 4.238889 3.509206 7.281285 25 C 5.495142 7.669682 2.858373 4.832100 6.599056 26 C 3.955601 4.229681 4.394101 11.252579 4.539842 27 C 4.283957 4.257910 5.156613 11.401388 4.590912 28 C 5.347600 4.780540 6.511531 12.710230 5.400026 29 C 6.048154 5.252004 7.185675 13.808787 6.091489 30 C 5.820600 5.224723 6.662917 13.694762 6.052288 31 C 4.844206 4.733153 5.331260 12.482476 5.326760 32 H 2.100660 2.150714 6.337563 9.553728 1.081679 33 H 3.230878 2.150508 6.104524 12.184293 3.146819 34 H 3.245530 4.995333 1.870686 8.083839 4.361058 35 H 5.084617 6.084454 3.317770 10.924783 6.118839 36 H 6.862621 8.894299 3.349042 7.722050 8.172412 37 H 6.825469 9.042794 4.065845 5.637530 8.041585 38 H 7.996988 10.237413 5.827993 3.490252 9.044449 39 H 6.584225 8.612261 4.881167 3.490877 7.426872 40 H 5.114134 7.167343 2.511707 5.648148 6.185625 41 H 4.070733 4.330857 4.901769 10.585571 4.387175 42 H 6.985162 5.957319 8.261979 14.806597 6.898658 43 H 6.625733 5.913912 7.425691 14.613667 6.836092 44 H 3.262927 3.967160 4.052226 10.891487 4.125088 45 H 2.528114 4.201270 2.745957 9.134475 3.763204 46 H 5.591801 6.854644 2.958879 9.579631 6.577023 47 H 6.618211 7.837199 3.472744 10.541287 7.685596 48 H 6.028551 6.809950 4.157323 11.270455 6.879882 11 12 13 14 15 11 C 0.000000 12 C 2.515700 0.000000 13 C 3.325190 1.554230 0.000000 14 C 4.741706 2.544883 1.562859 0.000000 15 C 5.811458 3.913768 2.553592 1.533000 0.000000 16 C 5.414209 2.953197 2.505684 1.501892 2.481051 17 C 7.163138 4.732675 4.781162 3.914688 4.691812 18 C 6.620661 4.331871 4.226378 3.661887 4.345109 19 C 10.283640 8.883616 8.850348 8.888759 9.227588 20 C 7.322928 5.299656 5.225382 4.916023 5.463446 21 C 8.296428 6.323089 6.461622 6.129481 6.763621 22 C 9.168214 7.399244 7.522363 7.323722 7.871793 23 C 9.172033 7.598136 7.554846 7.514454 7.902527 24 C 8.301527 6.773523 6.533023 6.569551 6.830658 25 C 7.334964 5.583462 5.284470 5.209797 5.523068 26 C 3.187126 2.502867 1.520209 2.534753 3.001277 27 C 3.558812 3.558938 2.529429 3.631725 3.687943 28 C 4.186175 4.691735 3.804288 4.784126 4.697405 29 C 4.493596 5.048937 4.347060 5.135699 5.137871 30 C 4.198878 4.366761 3.844408 4.425705 4.665970 31 C 3.550310 3.092096 2.557060 3.118748 3.624903 32 H 3.131356 4.454289 5.157520 6.596416 7.553111 33 H 1.080662 2.847385 3.527435 4.801109 5.821672 34 H 4.367720 2.664170 1.921334 2.471363 3.047993 35 H 4.862096 2.744929 2.170146 1.093022 2.158146 36 H 8.081391 5.685956 5.839987 4.953273 5.697640 37 H 8.534938 6.467870 6.752936 6.298963 7.052438 38 H 9.999121 8.253600 8.482096 8.257607 8.857608 39 H 8.559093 7.243522 6.880749 7.045105 7.164012 40 H 6.802340 5.118813 4.579418 4.582348 4.735432 41 H 3.866300 3.802920 2.723066 3.875095 3.837968 42 H 5.317537 6.094096 5.431387 6.189441 6.109168 43 H 4.861542 5.049458 4.694531 5.099574 5.379378 44 H 2.727241 1.090489 2.193561 2.810615 4.225414 45 H 3.309760 1.091103 2.181673 2.753640 4.188552 46 H 5.989705 4.211171 2.772628 2.166598 1.092407 47 H 6.772863 4.711395 3.507540 2.172182 1.092933 48 H 5.768977 4.233531 2.815899 2.172031 1.093103 16 17 18 19 20 16 C 0.000000 17 C 2.431901 0.000000 18 C 2.227394 1.371546 0.000000 19 C 7.726327 6.610016 5.692662 0.000000 20 C 3.590456 2.535576 1.466753 4.226012 0.000000 21 C 4.716847 3.032195 2.500740 3.716758 1.403225 22 C 5.971845 4.410161 3.771756 2.451234 2.424119 23 C 6.314460 5.205532 4.263780 1.428892 2.797120 24 C 5.532282 4.942795 3.760030 2.451117 2.424759 25 C 4.148699 3.760335 2.481921 3.717044 1.403024 26 C 3.850517 6.217328 5.715371 10.201494 6.704798 27 C 4.868654 7.214037 6.515448 10.418104 7.307864 28 C 6.128975 8.515339 7.874761 11.750061 8.692432 29 C 6.577110 8.977061 8.523719 12.808474 9.494556 30 C 5.864841 8.202079 7.933764 12.641152 9.044697 31 C 4.514090 6.830359 6.574575 11.406078 7.713019 32 H 6.760578 7.929952 7.034846 8.806873 7.110287 33 H 5.676623 7.563489 7.156745 11.195414 8.009872 34 H 2.411601 4.130486 3.107314 7.020449 3.705670 35 H 2.121070 4.272581 4.332312 9.781008 5.694217 36 H 3.491396 1.081063 2.215549 6.611537 2.942248 37 H 4.824301 2.747012 2.727961 4.584395 2.163232 38 H 6.862247 5.077623 4.648197 2.673230 3.408983 39 H 6.175339 5.882255 4.631239 2.673425 3.409786 40 H 3.767186 4.026733 2.681400 4.593213 2.153037 41 H 4.889007 7.109824 6.235641 9.645701 6.838950 42 H 7.644891 10.048578 9.603672 13.823542 10.567150 43 H 6.510210 8.766062 8.639136 13.541761 9.826071 44 H 3.358570 5.079295 4.952661 9.799664 6.063125 45 H 2.559640 3.872997 3.486603 8.044723 4.415953 46 H 2.756310 4.797574 4.168502 8.517354 5.049821 47 H 2.702914 4.532687 4.420901 9.432711 5.596701 48 H 3.435172 5.726833 5.396719 10.188783 6.502533 21 22 23 24 25 21 C 0.000000 22 C 1.385847 0.000000 23 C 2.411221 1.403087 0.000000 24 C 2.793653 2.431498 1.402197 0.000000 25 C 2.418826 2.793108 2.410820 1.386598 0.000000 26 C 7.967433 8.999086 8.948737 7.849241 6.649483 27 C 8.626131 9.519677 9.267778 8.056865 6.988746 28 C 10.012433 10.903955 10.626582 9.394848 8.353847 29 C 10.779615 11.772280 11.621591 10.443606 9.319197 30 C 10.267127 11.363183 11.376498 10.291175 9.073611 31 C 8.911619 10.034352 10.110524 9.076593 7.824074 32 H 7.869532 8.302187 8.026716 7.277208 6.788917 33 H 9.013036 9.971459 10.032430 9.142883 8.093872 34 H 5.028858 5.919784 5.767534 4.661162 3.470685 35 H 6.797903 8.064057 8.383615 7.524584 6.151440 36 H 2.940200 4.261621 5.278772 5.290313 4.290392 37 H 1.085425 2.135528 3.390991 3.878848 3.406663 38 H 2.149455 1.085103 2.159922 3.413459 3.878171 39 H 3.878863 3.413728 2.159212 1.085230 2.150510 40 H 3.400283 3.877764 3.395867 2.144931 1.084696 41 H 8.173257 8.950465 8.566860 7.304900 6.340515 42 H 11.858170 12.838362 12.658151 11.460341 10.359496 43 H 11.003157 12.152093 12.248189 11.207886 9.956743 44 H 7.008172 8.163708 8.484889 7.727241 6.498486 45 H 5.334114 6.431688 6.740207 6.043207 4.862743 46 H 6.414451 7.393336 7.255156 6.088601 4.861279 47 H 6.811223 7.960496 8.092127 7.109656 5.797805 48 H 7.817910 8.910225 8.888509 7.763977 6.487853 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409110 1.387488 0.000000 29 C 2.827402 2.431626 1.387768 0.000000 30 C 2.445097 2.789196 2.385299 1.391872 0.000000 31 C 1.396675 2.382763 2.726742 2.397731 1.386510 32 H 5.505587 5.410130 6.184407 6.969197 7.044034 33 H 3.030680 3.512028 3.879356 3.860408 3.416478 34 H 3.192527 3.612396 4.998988 5.878805 5.632022 35 H 2.761991 4.048170 5.009213 5.062464 4.102140 36 H 7.271770 8.289720 9.586768 10.019079 9.199811 37 H 8.271653 9.072427 10.445845 11.098961 10.461505 38 H 9.974546 10.538566 11.923839 12.763455 12.310069 39 H 8.075269 8.096495 9.378503 10.519707 10.510101 40 H 5.840598 6.067388 7.410278 8.422122 8.265330 41 H 2.147250 1.082985 2.149416 3.407606 3.872094 42 H 3.911862 3.408586 2.150238 1.084659 2.165301 43 H 3.413294 3.873578 3.383446 2.165388 1.084901 44 H 2.740070 3.978455 4.908963 4.961402 4.031807 45 H 3.453188 4.464966 5.683863 6.108723 5.414050 46 H 3.330027 3.685368 4.785835 5.490971 5.257510 47 H 4.009057 4.748761 5.679318 6.002124 5.433205 48 H 2.664976 3.207489 3.966678 4.283175 3.885543 31 32 33 34 35 31 C 0.000000 32 H 6.361275 0.000000 33 H 2.965182 4.162968 0.000000 34 H 4.428181 4.989001 4.939079 0.000000 35 H 2.822370 7.099990 4.712375 3.477678 0.000000 36 H 7.829587 8.735309 8.487442 5.170416 5.219500 37 H 9.082073 8.329024 9.186054 5.557471 6.815304 38 H 10.966435 9.050690 10.807098 6.941906 8.936641 39 H 9.374408 7.331075 9.425143 4.961900 8.060778 40 H 7.074133 6.442018 7.519468 2.703560 5.604455 41 H 3.371252 5.056490 4.098249 3.176391 4.531475 42 H 3.392055 7.725895 4.622412 6.934242 6.071627 43 H 2.137796 7.848230 3.938573 6.552716 4.573010 44 H 2.798022 5.163445 2.683197 3.642067 2.564233 45 H 4.096670 4.614304 3.792542 2.553026 3.056185 46 H 4.260010 7.311447 6.160099 2.614749 3.063814 47 H 4.433087 8.530661 6.745597 3.861311 2.517103 48 H 3.079330 7.764643 5.621815 3.716521 2.482305 36 37 38 39 40 36 H 0.000000 37 H 2.325280 0.000000 38 H 4.727085 2.462489 0.000000 39 H 6.304016 4.964025 4.308069 0.000000 40 H 4.757123 4.302333 4.962844 2.477704 0.000000 41 H 8.185025 8.730866 9.990370 7.242744 5.377340 42 H 11.087216 12.183486 13.834023 11.494192 9.442777 43 H 9.715355 11.114352 13.068288 11.478558 9.188496 44 H 5.965170 7.010252 8.964352 8.254278 6.075710 45 H 4.771728 5.427649 7.243434 6.628369 4.576691 46 H 5.813802 6.860682 8.424466 6.307936 3.966965 47 H 5.432725 7.012114 8.900629 7.514744 5.116264 48 H 6.732090 8.111534 9.907229 8.017484 5.634092 41 42 43 44 45 41 H 0.000000 42 H 4.293609 0.000000 43 H 4.956547 2.523198 0.000000 44 H 4.466496 5.958051 4.510619 0.000000 45 H 4.539473 7.164361 6.068024 1.773089 0.000000 46 H 3.523676 6.454840 6.092543 4.758696 4.400942 47 H 4.916763 6.925318 6.014062 4.910668 4.845314 48 H 3.562963 5.188019 4.585771 4.419943 4.745952 46 47 48 46 H 0.000000 47 H 1.776073 0.000000 48 H 1.774286 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326800 0.0737410 0.0661762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8386040250 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7841960033 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000366 -0.000119 0.000123 Rot= 1.000000 0.000004 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1833. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2923 2786. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1833. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3085 755. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406441 A.U. after 6 cycles NFock= 6 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 -0.000000736 -0.000003569 0.000002425 2 9 0.000003494 -0.000003567 -0.000003144 3 9 0.000010409 0.000000731 -0.000004811 4 8 0.000007680 0.000000986 -0.000005170 5 7 -0.000007252 0.000010949 -0.000000705 6 7 0.000004713 0.000000739 0.000008543 7 7 -0.000000553 0.000004685 0.000000453 8 7 -0.000012875 0.000005088 -0.000011024 9 7 -0.000007657 0.000005851 -0.000006098 10 6 -0.000010237 -0.000002637 -0.000001385 11 6 -0.000007332 -0.000009921 0.000004948 12 6 0.000001722 -0.000013578 -0.000007409 13 6 -0.000008031 0.000009178 -0.000005898 14 6 0.000012801 0.000002204 0.000004169 15 6 0.000000015 0.000001867 0.000003685 16 6 0.000009311 -0.000013060 0.000001425 17 6 -0.000002234 -0.000000030 -0.000006449 18 6 0.000006056 -0.000005337 0.000008928 19 6 0.000012556 -0.000003993 0.000012923 20 6 0.000000582 0.000000051 -0.000003934 21 6 0.000000814 -0.000003919 -0.000006454 22 6 0.000000931 0.000000099 -0.000006739 23 6 -0.000004156 0.000001891 -0.000000960 24 6 -0.000004458 0.000003685 0.000001435 25 6 -0.000001582 0.000004720 0.000004391 26 6 0.000003210 -0.000000633 0.000001807 27 6 0.000007427 -0.000000603 0.000000071 28 6 -0.000016848 0.000005662 0.000011729 29 6 0.000010285 -0.000000208 -0.000006943 30 6 0.000002470 -0.000002704 0.000002080 31 6 -0.000009312 0.000005801 0.000003077 32 1 -0.000002885 0.000004397 0.000001684 33 1 -0.000001158 0.000004108 0.000000093 34 1 -0.000000368 -0.000005569 0.000008922 35 1 -0.000001555 0.000002379 -0.000001784 36 1 -0.000001611 -0.000001639 -0.000001661 37 1 -0.000001536 -0.000002587 0.000001519 38 1 -0.000001204 -0.000000978 0.000000622 39 1 0.000001777 0.000001706 0.000001042 40 1 0.000002704 -0.000000513 -0.000000336 41 1 0.000000190 0.000003042 -0.000000047 42 1 0.000000119 0.000001034 0.000002003 43 1 -0.000001060 -0.000000809 -0.000000982 44 1 -0.000001483 0.000003410 -0.000004616 45 1 -0.000000260 -0.000001432 0.000003592 46 1 0.000002590 0.000000552 -0.000000221 47 1 0.000001869 -0.000004912 -0.000002398 48 1 0.000002659 -0.000002618 -0.000002396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016848 RMS 0.000005335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014779 RMS 0.000002661 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= -2.44D-08 DEPred=-2.58D-08 R= 9.45D-01 Trust test= 9.45D-01 RLast= 1.50D-03 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00223 0.00320 0.00392 0.00747 0.00815 Eigenvalues --- 0.01004 0.01151 0.01322 0.01601 0.01640 Eigenvalues --- 0.01803 0.01886 0.02045 0.02065 0.02125 Eigenvalues --- 0.02132 0.02159 0.02167 0.02170 0.02179 Eigenvalues --- 0.02189 0.02201 0.02204 0.02217 0.02220 Eigenvalues --- 0.02229 0.02241 0.02244 0.02256 0.02321 Eigenvalues --- 0.02373 0.02454 0.02519 0.02558 0.03143 Eigenvalues --- 0.04515 0.04733 0.04852 0.05097 0.05424 Eigenvalues --- 0.05578 0.05631 0.05861 0.06030 0.06769 Eigenvalues --- 0.06827 0.08360 0.08479 0.09403 0.12577 Eigenvalues --- 0.15659 0.15744 0.15969 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16009 Eigenvalues --- 0.16015 0.16027 0.16189 0.16392 0.16958 Eigenvalues --- 0.18868 0.19817 0.20752 0.22026 0.22355 Eigenvalues --- 0.22560 0.22948 0.23358 0.23492 0.23737 Eigenvalues --- 0.24241 0.24646 0.24741 0.24968 0.24990 Eigenvalues --- 0.25016 0.25086 0.25314 0.25831 0.26120 Eigenvalues --- 0.27252 0.28185 0.29168 0.30129 0.30402 Eigenvalues --- 0.31199 0.33102 0.34083 0.34445 0.34501 Eigenvalues --- 0.34540 0.34602 0.34816 0.34987 0.35283 Eigenvalues --- 0.35360 0.35391 0.35396 0.35433 0.35439 Eigenvalues --- 0.35649 0.35880 0.35912 0.36112 0.36632 Eigenvalues --- 0.39788 0.41003 0.41567 0.42126 0.42338 Eigenvalues --- 0.42969 0.43373 0.44918 0.45380 0.46349 Eigenvalues --- 0.46546 0.46727 0.46917 0.47012 0.47414 Eigenvalues --- 0.47718 0.47851 0.49137 0.49575 0.52341 Eigenvalues --- 0.52992 0.54037 0.54591 0.56064 0.59619 Eigenvalues --- 0.63242 0.66232 1.26137 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.88859296D-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: 1.33356 -0.25671 0.00233 -0.07918 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024514 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27905 0.00000 0.00002 0.00000 0.00002 3.27906 R2 3.24070 -0.00000 -0.00001 -0.00001 -0.00001 3.24069 R3 2.56170 -0.00000 -0.00000 -0.00001 -0.00001 2.56168 R4 2.54445 0.00001 -0.00000 0.00002 0.00002 2.54447 R5 2.65530 0.00001 -0.00001 0.00003 0.00002 2.65532 R6 1.84990 0.00001 -0.00001 0.00003 0.00002 1.84992 R7 2.54951 0.00001 0.00001 0.00001 0.00002 2.54953 R8 2.54110 -0.00001 0.00000 -0.00001 -0.00001 2.54109 R9 2.72596 -0.00001 0.00001 -0.00001 -0.00001 2.72595 R10 2.49749 -0.00000 -0.00001 -0.00000 -0.00001 2.49748 R11 2.56656 -0.00000 0.00001 -0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46487 -0.00001 -0.00001 -0.00002 -0.00003 2.46484 R14 2.60058 0.00000 0.00000 0.00000 0.00001 2.60059 R15 2.19846 -0.00001 0.00000 -0.00001 -0.00001 2.19846 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93707 -0.00001 0.00000 -0.00004 -0.00003 2.93704 R19 2.06072 0.00000 0.00000 0.00001 0.00001 2.06074 R20 2.06189 0.00000 -0.00000 0.00001 0.00001 2.06189 R21 2.95338 -0.00000 0.00002 -0.00002 -0.00001 2.95337 R22 2.87278 -0.00000 -0.00001 -0.00000 -0.00002 2.87276 R23 2.89695 -0.00000 -0.00002 -0.00000 -0.00002 2.89693 R24 2.83817 -0.00000 -0.00001 -0.00000 -0.00001 2.83815 R25 2.06551 0.00000 -0.00000 0.00001 0.00001 2.06552 R26 2.06435 -0.00000 -0.00000 -0.00000 -0.00000 2.06435 R27 2.06534 0.00000 0.00000 0.00001 0.00001 2.06535 R28 2.06567 0.00000 -0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00001 2.59185 R30 2.04291 0.00000 -0.00000 0.00000 0.00000 2.04291 R31 2.77176 -0.00001 0.00000 -0.00002 -0.00002 2.77175 R32 2.70021 0.00001 -0.00000 0.00002 0.00002 2.70023 R33 2.65171 -0.00000 -0.00000 -0.00001 -0.00001 2.65170 R34 2.65133 -0.00000 -0.00000 -0.00001 -0.00001 2.65132 R35 2.61887 -0.00000 0.00000 -0.00001 -0.00000 2.61887 R36 2.05116 0.00000 -0.00000 0.00000 0.00000 2.05116 R37 2.65145 -0.00000 -0.00000 -0.00001 -0.00001 2.65144 R38 2.05055 0.00000 -0.00000 0.00000 0.00000 2.05055 R39 2.64977 -0.00000 -0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00001 -0.00000 2.62029 R41 2.05079 0.00000 -0.00000 0.00000 -0.00000 2.05079 R42 2.04978 0.00000 -0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63933 0.00000 -0.00001 0.00001 0.00001 2.63934 R45 2.62197 -0.00000 -0.00001 -0.00000 -0.00001 2.62196 R46 2.04655 -0.00000 0.00000 -0.00001 -0.00001 2.04654 R47 2.62250 -0.00000 0.00000 -0.00001 -0.00001 2.62249 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 2.62012 0.00000 0.00001 0.00000 0.00001 2.62013 R51 2.05016 0.00000 -0.00000 0.00000 0.00000 2.05017 A1 1.56447 -0.00000 -0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00001 0.00001 0.00002 1.85029 A3 1.91558 0.00000 -0.00001 0.00002 0.00001 1.91559 A4 2.11265 0.00000 -0.00002 0.00001 -0.00001 2.11264 A5 2.25090 -0.00001 0.00002 -0.00003 -0.00002 2.25089 A6 1.78650 -0.00001 0.00001 -0.00003 -0.00002 1.78648 A7 1.78451 -0.00000 0.00000 -0.00002 -0.00001 1.78450 A8 1.96117 0.00000 0.00000 0.00001 0.00001 1.96118 A9 2.01059 0.00000 -0.00001 0.00003 0.00002 2.01061 A10 2.12148 -0.00000 0.00001 -0.00001 0.00000 2.12148 A11 2.15109 -0.00000 -0.00000 -0.00002 -0.00002 2.15107 A12 1.92755 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14378 0.00000 -0.00001 0.00003 0.00001 2.14380 A14 2.21182 -0.00000 0.00001 -0.00003 -0.00002 2.21180 A15 1.94257 0.00000 0.00001 0.00000 0.00001 1.94258 A16 1.90252 -0.00000 0.00000 -0.00005 -0.00005 1.90247 A17 1.86659 -0.00000 -0.00001 0.00001 -0.00000 1.86659 A18 1.93483 -0.00000 -0.00001 -0.00001 -0.00002 1.93482 A19 1.91784 0.00000 0.00001 0.00002 0.00003 1.91787 A20 1.89771 0.00000 -0.00000 0.00003 0.00003 1.89774 A21 1.91665 0.00000 0.00001 0.00000 0.00002 1.91667 A22 1.93029 0.00000 -0.00002 0.00002 -0.00001 1.93029 A23 1.87358 -0.00000 -0.00000 0.00001 0.00001 1.87359 A24 1.91040 -0.00000 0.00000 -0.00004 -0.00003 1.91036 A25 1.90223 -0.00000 -0.00001 -0.00001 -0.00002 1.90221 A26 1.93023 0.00000 0.00002 0.00001 0.00003 1.93027 A27 1.93978 0.00000 -0.00001 0.00002 0.00001 1.93979 A28 1.91412 0.00000 -0.00003 0.00004 0.00002 1.91413 A29 1.89006 -0.00000 0.00001 -0.00002 -0.00001 1.89005 A30 1.91407 -0.00001 0.00003 -0.00005 -0.00002 1.91405 A31 1.90929 0.00000 -0.00000 0.00001 0.00001 1.90930 A32 1.89586 0.00000 -0.00000 -0.00000 -0.00000 1.89586 A33 1.92151 -0.00000 0.00002 -0.00003 -0.00001 1.92150 A34 1.92867 0.00000 -0.00000 0.00002 0.00002 1.92869 A35 1.92829 0.00000 -0.00002 0.00003 0.00001 1.92830 A36 1.89762 -0.00000 0.00000 -0.00001 -0.00001 1.89761 A37 1.89459 -0.00000 0.00000 -0.00001 -0.00000 1.89459 A38 1.89237 -0.00000 -0.00000 -0.00000 -0.00001 1.89236 A39 1.98206 0.00000 -0.00000 0.00000 -0.00000 1.98206 A40 2.15599 0.00000 -0.00003 0.00002 -0.00002 2.15597 A41 2.14514 -0.00000 0.00004 -0.00002 0.00002 2.14515 A42 1.92649 -0.00000 0.00000 0.00000 0.00001 1.92649 A43 2.10813 -0.00000 0.00000 -0.00001 -0.00001 2.10812 A44 2.24827 0.00000 -0.00001 0.00001 0.00000 2.24827 A45 1.99049 -0.00000 -0.00000 -0.00001 -0.00001 1.99047 A46 2.08374 -0.00000 -0.00000 -0.00001 -0.00001 2.08373 A47 2.20890 0.00000 0.00000 0.00002 0.00002 2.20891 A48 2.11560 0.00000 0.00001 -0.00000 0.00000 2.11560 A49 2.08941 0.00000 -0.00000 0.00001 0.00001 2.08942 A50 2.07818 -0.00000 -0.00001 -0.00001 -0.00001 2.07817 A51 2.10693 0.00000 0.00000 0.00000 0.00000 2.10694 A52 2.09792 0.00000 0.00000 0.00002 0.00002 2.09794 A53 2.07817 -0.00000 -0.00001 -0.00002 -0.00002 2.07815 A54 2.08855 0.00000 0.00000 0.00001 0.00001 2.08856 A55 2.10145 -0.00000 -0.00000 -0.00000 -0.00001 2.10145 A56 2.09313 -0.00000 -0.00000 -0.00000 -0.00000 2.09313 A57 2.09247 0.00000 0.00000 0.00001 0.00001 2.09248 A58 2.09339 0.00000 0.00000 0.00001 0.00001 2.09339 A59 2.09732 -0.00000 -0.00000 -0.00001 -0.00002 2.09731 A60 2.08816 0.00000 -0.00000 0.00001 0.00001 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10191 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10717 0.00000 0.00000 0.00000 0.00001 2.10718 A64 2.08255 0.00000 -0.00001 0.00002 0.00001 2.08256 A65 2.09343 -0.00000 0.00000 -0.00002 -0.00001 2.09341 A66 2.10019 0.00000 -0.00000 0.00000 -0.00000 2.10019 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 A69 2.09382 -0.00000 0.00000 -0.00001 -0.00001 2.09381 A70 2.08750 0.00000 0.00000 0.00001 0.00001 2.08751 A71 2.10186 0.00000 -0.00001 0.00001 -0.00000 2.10186 A72 2.07042 -0.00000 0.00000 -0.00001 -0.00000 2.07041 A73 2.07700 -0.00000 0.00000 -0.00002 -0.00002 2.07699 A74 2.13576 0.00001 -0.00000 0.00002 0.00002 2.13578 A75 2.06324 -0.00000 0.00000 -0.00002 -0.00002 2.06323 A76 2.10050 0.00000 -0.00000 0.00002 0.00002 2.10051 A77 2.11945 0.00000 -0.00000 -0.00000 -0.00000 2.11945 A78 2.08234 0.00000 -0.00000 0.00001 0.00001 2.08235 A79 2.11925 -0.00000 -0.00000 -0.00000 -0.00001 2.11925 A80 2.08160 -0.00000 0.00000 -0.00001 -0.00000 2.08159 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05439 0.00000 -0.00000 0.00001 0.00001 2.05440 A83 2.14552 -0.00000 -0.00000 -0.00001 -0.00001 2.14551 A84 3.14160 0.00000 -0.00002 0.00001 -0.00001 3.14159 A85 3.14197 0.00000 -0.00018 0.00017 -0.00001 3.14197 D1 0.00077 -0.00000 -0.00001 -0.00000 -0.00001 0.00076 D2 3.14054 0.00000 0.00003 0.00002 0.00005 3.14059 D3 0.00744 0.00000 0.00000 0.00001 0.00001 0.00745 D4 -3.10984 -0.00000 -0.00000 -0.00004 -0.00004 -3.10988 D5 1.28544 -0.00000 -0.00007 0.00004 -0.00003 1.28541 D6 -0.82483 0.00000 -0.00006 0.00007 0.00001 -0.82482 D7 -2.93207 -0.00000 -0.00008 0.00004 -0.00003 -2.93210 D8 0.00841 -0.00000 0.00002 -0.00003 -0.00001 0.00840 D9 3.06165 -0.00000 -0.00006 -0.00010 -0.00015 3.06150 D10 -0.00993 0.00000 -0.00002 0.00001 -0.00001 -0.00994 D11 3.13992 0.00000 0.00002 0.00002 0.00004 3.13996 D12 -3.05414 0.00000 0.00007 0.00008 0.00015 -3.05400 D13 0.09571 0.00000 0.00010 0.00009 0.00019 0.09590 D14 -1.55350 -0.00000 0.00009 -0.00004 0.00005 -1.55345 D15 2.59023 0.00000 0.00009 0.00001 0.00010 2.59033 D16 0.54141 0.00000 0.00010 -0.00001 0.00009 0.54150 D17 1.48108 -0.00000 -0.00000 -0.00011 -0.00012 1.48096 D18 -0.65837 -0.00000 -0.00000 -0.00007 -0.00007 -0.65844 D19 -2.70719 -0.00000 0.00001 -0.00008 -0.00008 -2.70727 D20 -0.00448 0.00000 -0.00001 0.00004 0.00003 -0.00446 D21 3.12923 -0.00000 -0.00001 -0.00001 -0.00002 3.12921 D22 -0.00118 -0.00000 0.00000 -0.00003 -0.00003 -0.00121 D23 -3.13475 0.00000 -0.00000 0.00002 0.00002 -3.13473 D24 0.00658 0.00000 0.00001 0.00001 0.00002 0.00660 D25 3.13951 -0.00000 -0.00003 0.00000 -0.00002 3.13949 D26 -0.00885 0.00000 0.00001 0.00000 0.00001 -0.00883 D27 3.13457 -0.00000 -0.00003 -0.00002 -0.00005 3.13451 D28 0.01494 0.00000 -0.00001 0.00000 -0.00000 0.01494 D29 -3.13814 0.00000 0.00000 0.00001 0.00001 -3.13812 D30 0.94583 0.00000 -0.00004 0.00012 0.00008 0.94591 D31 3.06805 0.00000 -0.00006 0.00012 0.00006 3.06811 D32 -1.10205 0.00000 -0.00004 0.00011 0.00007 -1.10198 D33 3.06656 -0.00000 -0.00004 0.00005 0.00001 3.06657 D34 -1.09441 -0.00000 -0.00006 0.00005 -0.00001 -1.09441 D35 1.01868 -0.00000 -0.00004 0.00004 0.00000 1.01868 D36 -1.11849 0.00000 -0.00004 0.00010 0.00006 -1.11843 D37 1.00373 0.00000 -0.00006 0.00010 0.00004 1.00377 D38 3.11682 0.00000 -0.00004 0.00009 0.00005 3.11687 D39 -1.04084 0.00000 -0.00000 -0.00005 -0.00005 -1.04090 D40 1.07851 -0.00000 0.00001 -0.00008 -0.00006 1.07845 D41 -3.13848 -0.00000 -0.00000 -0.00007 -0.00007 -3.13854 D42 3.12836 0.00000 0.00000 -0.00005 -0.00004 3.12831 D43 -1.03547 -0.00000 0.00001 -0.00007 -0.00006 -1.03553 D44 1.03073 -0.00000 -0.00000 -0.00006 -0.00006 1.03067 D45 1.03232 0.00000 -0.00000 -0.00002 -0.00002 1.03230 D46 -3.13151 -0.00000 0.00001 -0.00004 -0.00003 -3.13154 D47 -1.06531 0.00000 -0.00000 -0.00003 -0.00004 -1.06535 D48 -0.03428 -0.00000 -0.00007 -0.00003 -0.00010 -0.03438 D49 -3.13691 -0.00000 -0.00004 -0.00003 -0.00007 -3.13699 D50 2.04071 0.00000 -0.00006 -0.00002 -0.00009 2.04063 D51 -1.06192 0.00000 -0.00003 -0.00003 -0.00006 -1.06198 D52 -2.14155 -0.00000 -0.00005 -0.00007 -0.00012 -2.14167 D53 1.03900 -0.00000 -0.00002 -0.00007 -0.00009 1.03891 D54 1.00613 0.00000 0.00007 -0.00006 0.00001 1.00613 D55 3.10258 0.00000 0.00008 -0.00008 0.00000 3.10258 D56 -1.08632 0.00000 0.00006 -0.00005 0.00001 -1.08631 D57 -1.11326 -0.00000 0.00009 -0.00009 -0.00000 -1.11326 D58 0.98319 -0.00000 0.00010 -0.00011 -0.00001 0.98318 D59 3.07748 -0.00000 0.00008 -0.00008 -0.00000 3.07748 D60 3.09233 0.00000 0.00007 -0.00006 0.00001 3.09234 D61 -1.09441 -0.00000 0.00009 -0.00008 0.00000 -1.09441 D62 0.99988 0.00000 0.00007 -0.00005 0.00001 0.99990 D63 2.33836 -0.00000 -0.00007 0.00011 0.00004 2.33840 D64 -0.80523 0.00000 -0.00003 0.00013 0.00011 -0.80512 D65 -1.81009 0.00000 -0.00008 0.00012 0.00005 -1.81004 D66 1.32951 0.00000 -0.00004 0.00015 0.00012 1.32962 D67 0.27576 0.00000 -0.00006 0.00010 0.00004 0.27581 D68 -2.86783 0.00000 -0.00002 0.00013 0.00011 -2.86772 D69 -0.01405 -0.00000 0.00000 -0.00001 -0.00001 -0.01406 D70 3.14000 -0.00000 -0.00001 -0.00002 -0.00002 3.13998 D71 3.10073 0.00000 0.00001 0.00004 0.00005 3.10078 D72 -0.02840 0.00000 -0.00000 0.00003 0.00003 -0.02837 D73 2.85395 0.00000 0.00014 0.00021 0.00036 2.85431 D74 -0.28549 0.00000 0.00014 0.00022 0.00037 -0.28513 D75 -0.30071 0.00000 0.00015 0.00022 0.00038 -0.30033 D76 2.84304 0.00000 0.00015 0.00023 0.00039 2.84342 D77 3.13306 0.00000 0.00001 0.00002 0.00003 3.13308 D78 -0.02818 0.00000 0.00002 0.00002 0.00004 -0.02814 D79 -0.01067 0.00000 0.00001 0.00001 0.00002 -0.01066 D80 3.11128 0.00000 0.00002 0.00001 0.00003 3.11131 D81 -3.13645 -0.00000 -0.00001 -0.00002 -0.00002 -3.13647 D82 -0.00379 -0.00000 -0.00001 -0.00002 -0.00003 -0.00382 D83 0.00725 -0.00000 -0.00001 -0.00001 -0.00002 0.00723 D84 3.13991 -0.00000 -0.00001 -0.00001 -0.00002 3.13989 D85 0.00687 -0.00000 -0.00001 0.00000 -0.00001 0.00687 D86 3.13846 0.00000 -0.00000 0.00000 0.00000 3.13846 D87 -3.11530 -0.00000 -0.00001 -0.00000 -0.00002 -3.11532 D88 0.01629 -0.00000 -0.00001 -0.00000 -0.00001 0.01628 D89 3.13827 -0.00000 0.00001 -0.00001 -0.00001 3.13826 D90 0.00044 -0.00000 0.00000 -0.00001 -0.00001 0.00043 D91 0.00663 -0.00000 -0.00000 -0.00002 -0.00002 0.00661 D92 -3.13120 -0.00000 -0.00000 -0.00001 -0.00001 -3.13121 D93 3.14155 0.00000 -0.00000 0.00001 0.00001 3.14156 D94 0.00389 0.00000 0.00000 0.00001 0.00001 0.00390 D95 -0.00381 0.00000 0.00000 0.00001 0.00001 -0.00380 D96 -3.14147 0.00000 0.00000 0.00001 0.00001 -3.14146 D97 -0.00010 0.00000 0.00000 -0.00000 0.00000 -0.00009 D98 -3.13270 0.00000 0.00000 0.00000 0.00001 -3.13270 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00494 0.00000 0.00000 0.00001 0.00001 0.00495 D101 -3.10358 -0.00000 0.00004 -0.00002 0.00002 -3.10356 D102 0.03253 -0.00000 0.00003 -0.00001 0.00003 0.03256 D103 0.00104 -0.00000 0.00001 -0.00002 -0.00001 0.00103 D104 3.13715 -0.00000 0.00000 -0.00001 -0.00000 3.13715 D105 -0.02762 -0.00000 -0.00002 -0.00000 -0.00003 -0.02765 D106 3.10249 0.00000 -0.00004 0.00002 -0.00001 3.10248 D107 -3.13141 -0.00000 0.00001 -0.00001 0.00000 -3.13141 D108 -0.00129 0.00000 -0.00001 0.00002 0.00002 -0.00128 D109 3.13917 0.00000 -0.00000 0.00000 -0.00000 3.13917 D110 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 D111 0.00311 -0.00000 -0.00000 -0.00001 -0.00001 0.00310 D112 -3.13606 0.00000 -0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 0.00000 -3.14001 D114 0.00105 0.00000 -0.00000 0.00001 0.00001 0.00106 D115 -0.00085 -0.00000 -0.00000 -0.00001 -0.00001 -0.00086 D116 3.14021 0.00000 -0.00000 0.00000 -0.00000 3.14021 D117 0.00062 0.00000 0.00000 0.00001 0.00001 0.00063 D118 3.14111 0.00000 -0.00001 0.00002 0.00002 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 0.00000 -3.14044 D120 0.00005 0.00000 -0.00000 0.00001 0.00001 0.00006 D121 3.13076 0.00000 -0.00001 0.00001 -0.00000 3.13075 D122 0.00046 -0.00000 0.00000 -0.00002 -0.00002 0.00045 D123 -0.00976 0.00000 -0.00001 -0.00000 -0.00001 -0.00976 D124 -3.14005 -0.00000 0.00001 -0.00003 -0.00002 -3.14007 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001493 0.000006 NO RMS Displacement 0.000245 0.000004 NO Predicted change in Energy=-6.601482D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995364 7.984694 6.706853 2 9 0 -2.013322 10.796892 2.824142 3 9 0 2.465055 9.475185 0.055400 4 8 0 1.049289 8.394074 4.508583 5 7 0 1.082619 11.161083 5.094823 6 7 0 2.109731 10.876926 5.922174 7 7 0 2.698381 12.492999 4.451955 8 7 0 -0.529519 7.361392 6.476816 9 7 0 3.814840 4.262946 11.912011 10 6 0 3.050854 11.702461 5.498582 11 6 0 1.451500 12.117036 4.224042 12 6 0 -0.144382 10.404258 5.145022 13 6 0 -0.083873 9.167680 4.205453 14 6 0 -1.387617 8.322288 4.373037 15 6 0 -1.376833 7.100076 3.447757 16 6 0 -1.519798 7.874446 5.800493 17 6 0 -2.201391 7.296822 8.062328 18 6 0 -0.888227 7.035570 7.764845 19 6 0 3.015834 4.735272 11.210631 20 6 0 0.111615 6.450132 8.664244 21 6 0 -0.089682 6.417235 10.052560 22 6 0 0.857401 5.852517 10.892022 23 6 0 2.034265 5.315023 10.349139 24 6 0 2.251271 5.349542 8.964270 25 6 0 1.294596 5.913574 8.134035 26 6 0 0.063548 9.644288 2.769444 27 6 0 1.204424 9.322924 2.034240 28 6 0 1.351685 9.799673 0.739585 29 6 0 0.395599 10.598929 0.128867 30 6 0 -0.748009 10.925854 0.851773 31 6 0 -0.893037 10.448057 2.145256 32 1 0 4.024761 11.739097 5.967826 33 1 0 0.788696 12.503878 3.463201 34 1 0 0.848945 7.940925 5.352876 35 1 0 -2.242311 8.957175 4.125801 36 1 0 -2.739514 7.104579 8.980023 37 1 0 -0.985199 6.852274 10.484925 38 1 0 0.697827 5.832420 11.965140 39 1 0 3.162876 4.932560 8.548546 40 1 0 1.453699 5.935419 7.061293 41 1 0 1.973115 8.705318 2.482044 42 1 0 0.545009 10.954703 -0.884830 43 1 0 -1.528259 11.547480 0.425388 44 1 0 -0.975355 11.056751 4.874992 45 1 0 -0.275533 10.079209 6.178298 46 1 0 -0.498856 6.482834 3.651514 47 1 0 -2.274180 6.495432 3.601664 48 1 0 -1.346532 7.413113 2.400872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893701 0.000000 3 F 8.733817 5.428508 0.000000 4 O 4.621601 4.241516 4.796252 0.000000 5 N 5.414613 3.856615 5.490826 2.828627 0.000000 6 N 5.919689 5.157885 6.042365 3.047512 1.349153 7 N 7.604479 5.265615 5.337729 4.418586 2.190425 8 N 2.553784 5.229375 7.393929 2.726354 4.352763 9 N 9.344729 12.619401 13.021850 8.917693 10.075881 10 C 7.199892 5.798151 5.910343 3.991463 2.080879 11 C 6.558597 3.963267 5.038278 3.755420 1.344685 12 C 4.052370 3.005592 5.794531 2.422962 1.442511 13 C 4.016620 2.878389 4.880014 1.405137 2.474943 14 C 2.854035 2.985673 5.900360 2.441728 3.831684 15 C 3.744849 3.802691 5.648835 2.947177 5.025287 16 C 1.735205 4.200347 7.172692 2.922200 4.251180 17 C 1.714897 6.302733 9.520078 4.939634 5.875655 18 C 2.541694 6.310620 8.753957 4.025264 5.294631 19 C 8.183964 11.505166 12.132985 7.884896 9.079179 20 C 3.979897 7.583961 9.423472 4.682698 5.989714 21 C 4.700391 8.667861 10.762014 5.995067 6.961146 22 C 6.075000 9.888306 11.538660 6.873473 7.863786 23 C 6.759480 10.151820 11.110968 6.675540 7.917695 24 C 6.290241 9.249948 9.820112 5.528751 7.079010 25 C 4.972941 7.936251 8.906144 4.399655 6.067793 26 C 5.254939 2.375895 3.627928 2.357822 2.957459 27 C 6.423581 3.626350 2.351209 2.647490 3.572231 28 C 7.602583 4.082046 1.346475 4.033918 4.570988 29 C 7.848741 3.620303 2.356024 4.946777 5.044673 30 C 6.926975 2.346888 3.614199 4.797129 4.627094 31 C 5.594292 1.355584 4.073176 3.684670 3.620990 32 H 7.995240 6.872332 6.520335 4.708716 3.122889 33 H 6.727809 3.342679 4.857600 4.248673 2.133466 34 H 4.076012 4.769027 5.747088 0.978935 3.238922 35 H 2.859131 2.265240 6.244662 3.361285 4.105043 36 H 2.450993 7.214943 10.599821 6.000967 6.794020 37 H 4.426846 8.677824 11.294198 6.498689 7.203812 38 H 6.776543 10.749612 12.579140 7.892138 8.703102 39 H 7.115565 9.692895 9.656911 5.724564 7.419581 40 H 4.911142 7.321721 7.914248 3.567192 5.595737 41 H 6.561561 4.514797 2.592933 2.248819 3.694642 42 H 8.887566 4.508485 2.599919 5.991662 6.007318 43 H 7.369032 2.559822 4.514184 5.767166 5.363731 44 H 4.107759 2.313199 6.129131 3.365009 2.072310 45 H 3.473305 3.845171 6.735395 2.717128 2.046692 46 H 4.221756 4.646423 5.538138 2.604641 5.144922 47 H 3.518551 4.378943 6.626859 3.933547 5.938512 48 H 4.646161 3.474727 4.927634 3.338366 5.215882 6 7 8 9 10 6 N 0.000000 7 N 2.262685 0.000000 8 N 4.430829 6.391619 0.000000 9 N 9.084617 11.163901 7.616769 0.000000 10 C 1.321609 1.358167 5.711469 9.852011 0.000000 11 C 2.203359 1.322122 5.622773 11.241751 2.086686 12 C 2.430721 3.595064 3.343806 9.959081 3.466968 13 C 3.268112 4.342747 2.936046 9.932140 4.233652 14 C 4.599722 5.839215 2.466889 10.018979 5.691435 15 C 5.704688 6.833696 3.156173 10.326973 6.707625 16 C 4.712024 6.398642 1.304335 8.879862 5.969564 17 C 5.998598 8.002675 2.305033 7.760123 7.319052 18 C 5.209530 7.322741 1.376172 6.856039 6.513998 19 C 8.155288 10.293824 6.471093 1.163372 9.009464 20 C 5.577447 7.807111 2.454850 5.389402 6.800551 21 C 6.464236 8.720951 3.724357 4.831543 7.650836 22 C 7.177215 9.431844 4.867679 3.509068 8.253622 23 C 7.109043 9.313494 5.074988 2.592273 8.084598 24 C 6.310813 8.461080 4.238839 3.509219 7.280790 25 C 5.494692 7.669235 2.858312 4.832111 6.598581 26 C 3.955499 4.229462 4.394081 11.252447 4.539633 27 C 4.283752 4.257538 5.156612 11.401228 4.590552 28 C 5.347368 4.780093 6.511526 12.710058 5.399614 29 C 6.047970 5.251609 7.185676 13.808634 6.091141 30 C 5.820484 5.224448 6.662900 13.694627 6.052050 31 C 4.844136 4.732963 5.331235 12.482356 5.326594 32 H 2.100658 2.150702 6.337573 9.553545 1.081678 33 H 3.230891 2.150500 6.104484 12.184125 3.146808 34 H 3.245579 4.995343 1.870631 8.083706 4.361053 35 H 5.084552 6.084313 3.317748 10.924739 6.118718 36 H 6.862668 8.894334 3.349041 7.722111 8.172472 37 H 6.826061 9.043410 4.065929 5.637515 8.042241 38 H 7.997372 10.237846 5.828022 3.490250 9.044915 39 H 6.583497 8.611507 4.881093 3.490893 7.426061 40 H 5.113361 7.166570 2.511606 5.648152 6.184798 41 H 4.070508 4.330484 4.901787 10.585409 4.386785 42 H 6.984963 5.956899 8.261981 14.806435 6.898286 43 H 6.625652 5.913690 7.425671 14.613543 6.835904 44 H 3.262925 3.967128 4.052195 10.891344 4.125064 45 H 2.528129 4.201286 2.745934 9.134306 3.763217 46 H 5.591839 6.854569 2.958907 9.579753 6.576974 47 H 6.618227 7.837102 3.472784 10.541443 7.685534 48 H 6.028542 6.809810 4.157343 11.270540 6.879775 11 12 13 14 15 11 C 0.000000 12 C 2.515681 0.000000 13 C 3.325119 1.554213 0.000000 14 C 4.741612 2.544836 1.562856 0.000000 15 C 5.811365 3.913727 2.553592 1.532992 0.000000 16 C 5.414182 2.953194 2.505691 1.501887 2.481019 17 C 7.163135 4.732665 4.781159 3.914674 4.691787 18 C 6.620642 4.331840 4.226364 3.661884 4.345129 19 C 10.283482 8.883467 8.850251 8.888744 9.227678 20 C 7.322874 5.299582 5.225332 4.916007 5.463482 21 C 8.296661 6.323233 6.461706 6.129506 6.763612 22 C 9.168376 7.399320 7.522401 7.323732 7.871804 23 C 9.171904 7.598004 7.554758 7.514434 7.902600 24 C 8.301106 6.773180 6.532795 6.569486 6.830770 25 C 7.334549 5.583109 5.284235 5.209729 5.523181 26 C 3.186965 2.502830 1.520201 2.534773 3.001303 27 C 3.558558 3.558866 2.529422 3.631793 3.688085 28 C 4.185878 4.691654 3.804272 4.784184 4.697535 29 C 4.493332 5.048889 4.347058 5.135750 5.137949 30 C 4.198684 4.366739 3.844401 4.425715 4.665955 31 C 3.550168 3.092087 2.557054 3.118736 3.624851 32 H 3.131341 4.454274 5.157424 6.596345 7.553045 33 H 1.080664 2.847378 3.527398 4.801024 5.821583 34 H 4.367750 2.664190 1.921368 2.471382 3.048047 35 H 4.861955 2.744843 2.170141 1.093027 2.158150 36 H 8.081378 5.685932 5.839977 4.953257 5.697621 37 H 8.535448 6.468240 6.753167 6.299052 7.052412 38 H 9.999451 8.253789 8.482203 8.257636 8.857595 39 H 8.558436 7.243025 6.880412 7.045007 7.164156 40 H 6.801645 5.118249 4.579023 4.582242 4.735607 41 H 3.866064 3.802846 2.723071 3.875189 3.838171 42 H 5.317266 6.094043 5.431383 6.189493 6.109250 43 H 4.861391 5.049457 4.694527 5.099566 5.379316 44 H 2.727189 1.090495 2.193539 2.810552 4.225336 45 H 3.309757 1.091108 2.181682 2.753628 4.188550 46 H 5.989649 4.211149 2.772625 2.166583 1.092405 47 H 6.772774 4.711360 3.507551 2.172191 1.092938 48 H 5.768866 4.233494 2.815905 2.172032 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431896 0.000000 18 C 2.227392 1.371550 0.000000 19 C 7.726317 6.610053 5.692672 0.000000 20 C 3.590439 2.535584 1.466745 4.226029 0.000000 21 C 4.716861 3.032164 2.500731 3.716767 1.403219 22 C 5.971846 4.410147 3.771746 2.451241 2.424116 23 C 6.314444 5.205557 4.263781 1.428900 2.797129 24 C 5.532232 4.942834 3.760022 2.451127 2.424757 25 C 4.148645 3.760378 2.481914 3.717055 1.403018 26 C 3.850530 6.217328 5.715358 10.201376 6.704745 27 C 4.868689 7.214050 6.515444 10.417961 7.307812 28 C 6.129005 8.515350 7.874754 11.749909 8.692377 29 C 6.577149 8.977085 8.523725 12.808341 9.494515 30 C 5.864859 8.202091 7.933759 12.641035 9.044653 31 C 4.514096 6.830360 6.574563 11.405973 7.712972 32 H 6.760596 7.930052 7.034906 8.806730 7.110312 33 H 5.676594 7.563466 7.156718 11.195270 8.009814 34 H 2.411581 4.130441 3.107254 7.020322 3.705573 35 H 2.121065 4.272550 4.332291 9.780970 5.694181 36 H 3.491392 1.081063 2.215555 6.611601 2.942270 37 H 4.824369 2.746948 2.727973 4.584389 2.163238 38 H 6.862260 5.077587 4.648185 2.673233 3.408978 39 H 6.175267 5.882305 4.631228 2.673433 3.409781 40 H 3.767111 4.026807 2.681405 4.593216 2.153037 41 H 4.889058 7.109848 6.235650 9.645557 6.838907 42 H 7.644929 10.048604 9.603679 13.823403 10.567109 43 H 6.510222 8.766073 8.639132 13.541655 9.826031 44 H 3.358576 5.079305 4.952650 9.799541 6.063074 45 H 2.559670 3.873006 3.486584 8.044573 4.415882 46 H 2.756268 4.797549 4.168527 8.517468 5.049871 47 H 2.702891 4.532665 4.420938 9.432858 5.596766 48 H 3.435152 5.726813 5.396738 10.188863 6.502565 21 22 23 24 25 21 C 0.000000 22 C 1.385846 0.000000 23 C 2.411220 1.403080 0.000000 24 C 2.793637 2.431479 1.402194 0.000000 25 C 2.418809 2.793092 2.410821 1.386596 0.000000 26 C 7.967505 8.999112 8.948634 7.849003 6.649252 27 C 8.626192 9.519688 9.267657 8.056610 6.988512 28 C 10.012489 10.903960 10.626455 9.394592 8.353618 29 C 10.779691 11.772306 11.621483 10.443367 9.318984 30 C 10.267206 11.363217 11.376399 10.290945 9.073397 31 C 8.911699 10.034389 10.110433 9.076370 7.823859 32 H 7.869937 8.302512 8.026625 7.276699 6.788445 33 H 9.013236 9.971595 10.032310 9.142506 8.093500 34 H 5.028885 5.919769 5.767408 4.660896 3.470390 35 H 6.797910 8.064048 8.383574 7.524498 6.151354 36 H 2.940134 4.261596 5.278822 5.290401 4.290482 37 H 1.085426 2.135514 3.390980 3.878832 3.406656 38 H 2.149452 1.085104 2.159914 3.413442 3.878155 39 H 3.878847 3.413711 2.159208 1.085229 2.150506 40 H 3.400272 3.877748 3.395863 2.144923 1.084697 41 H 8.173321 8.950477 8.566740 7.304646 6.340286 42 H 11.858244 12.838385 12.658039 11.460101 10.359285 43 H 11.003243 12.152136 12.248099 11.207666 9.956538 44 H 7.008333 8.163804 8.484783 7.726936 6.498177 45 H 5.334277 6.431770 6.740072 6.042858 4.862380 46 H 6.414446 7.393354 7.255251 6.088753 4.861432 47 H 6.811183 7.960494 8.092249 7.109875 5.798027 48 H 7.817913 8.910242 8.888573 7.764064 6.487937 26 27 28 29 30 26 C 0.000000 27 C 1.394775 0.000000 28 C 2.409101 1.387483 0.000000 29 C 2.827409 2.431632 1.387764 0.000000 30 C 2.445097 2.789195 2.385286 1.391874 0.000000 31 C 1.396679 2.382770 2.726737 2.397742 1.386514 32 H 5.505369 5.409741 6.183948 6.968805 7.043770 33 H 3.030577 3.511870 3.879145 3.860199 3.416310 34 H 3.192556 3.612428 4.999015 5.878842 5.632051 35 H 2.762032 4.048257 5.009299 5.062549 4.102182 36 H 7.271766 8.289729 9.586776 10.019100 9.199820 37 H 8.271872 9.072631 10.446044 11.099187 10.461736 38 H 9.974642 10.538645 11.923914 12.763554 12.310176 39 H 8.074914 8.096111 9.378117 10.519342 10.509753 40 H 5.840222 6.067008 7.409916 8.421783 8.264992 41 H 2.147256 1.082983 2.149408 3.407604 3.872090 42 H 3.911868 3.408592 2.150242 1.084657 2.165299 43 H 3.413296 3.873579 3.383434 2.165387 1.084902 44 H 2.740020 3.978375 4.908865 4.961332 4.031763 45 H 3.453175 4.464914 5.683800 6.108693 5.414047 46 H 3.330035 3.685492 4.785944 5.491022 5.257476 47 H 4.009097 4.748917 5.679472 6.002226 5.433207 48 H 2.665017 3.207675 3.966853 4.283276 3.885523 31 32 33 34 35 31 C 0.000000 32 H 6.361098 0.000000 33 H 2.965064 4.162950 0.000000 34 H 4.428210 4.988996 4.939134 0.000000 35 H 2.822381 7.099883 4.712234 3.477692 0.000000 36 H 7.829583 8.735417 8.487404 5.170368 5.219463 37 H 9.082303 8.329761 9.186508 5.557622 6.815379 38 H 10.966544 9.051249 10.807386 6.941950 8.936652 39 H 9.374074 7.330205 9.424560 4.961536 8.060660 40 H 7.073789 6.441172 7.518853 2.703048 5.604338 41 H 3.371260 5.056060 4.098119 3.176434 4.531577 42 H 3.392062 7.725467 4.622197 6.934278 6.071713 43 H 2.137798 7.848017 3.938437 6.552746 4.573030 44 H 2.797990 5.163433 2.683134 3.642089 2.564115 45 H 4.096680 4.614332 3.792539 2.553044 3.056128 46 H 4.259952 7.311409 6.160050 2.614809 3.063812 47 H 4.433049 8.530616 6.745503 3.861360 2.517124 48 H 3.079267 7.764541 5.621711 3.716589 2.482323 36 37 38 39 40 36 H 0.000000 37 H 2.325082 0.000000 38 H 4.727011 2.462462 0.000000 39 H 6.304130 4.964010 4.308054 0.000000 40 H 4.757257 4.302337 4.962829 2.477687 0.000000 41 H 8.185046 8.731065 9.990446 7.242353 5.376956 42 H 11.087239 12.183710 13.834120 11.493825 9.442446 43 H 9.715363 11.114591 13.068406 11.478223 9.188173 44 H 5.965165 7.010639 8.964562 8.253827 6.075216 45 H 4.771718 5.428054 7.243632 6.627876 4.576125 46 H 5.813787 6.860650 8.424456 6.308133 3.967206 47 H 5.432711 7.011996 8.900570 7.515038 5.116613 48 H 6.732074 8.111535 9.907230 8.017593 5.634216 41 42 43 44 45 41 H 0.000000 42 H 4.293607 0.000000 43 H 4.956545 2.523192 0.000000 44 H 4.466420 5.957976 4.510598 0.000000 45 H 4.539415 7.164325 6.068040 1.773117 0.000000 46 H 3.523881 6.454896 6.092470 4.758641 4.400957 47 H 4.916977 6.925428 6.014009 4.910595 4.845317 48 H 3.563207 5.188124 4.585690 4.419858 4.745951 46 47 48 46 H 0.000000 47 H 1.776069 0.000000 48 H 1.774283 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326829 0.0737434 0.0661762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8561227214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8017135760 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000001 -0.000066 0.000098 Rot= 1.000000 0.000003 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2769 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2268 197. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406441 A.U. after 6 cycles NFock= 6 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 -0.000000378 -0.000003586 -0.000001130 2 9 0.000000444 -0.000001230 -0.000001411 3 9 0.000005115 0.000001524 -0.000000560 4 8 0.000005608 0.000003259 -0.000005705 5 7 -0.000006232 0.000001270 0.000003331 6 7 0.000001240 0.000001164 -0.000001566 7 7 -0.000001154 -0.000000181 0.000002453 8 7 -0.000003691 -0.000001360 -0.000001290 9 7 -0.000000773 0.000001649 -0.000000527 10 6 -0.000000465 0.000006156 0.000003632 11 6 -0.000006269 -0.000001853 0.000001740 12 6 -0.000000799 0.000000676 -0.000001764 13 6 -0.000004485 -0.000002755 0.000003956 14 6 0.000007210 0.000002580 -0.000000965 15 6 -0.000001716 -0.000002115 -0.000002084 16 6 -0.000001658 -0.000000455 0.000000287 17 6 0.000001234 -0.000001189 -0.000002881 18 6 0.000000841 -0.000004568 0.000004394 19 6 0.000000581 0.000002901 0.000003613 20 6 -0.000000524 0.000000863 -0.000003540 21 6 -0.000000522 -0.000003114 0.000000494 22 6 -0.000002369 0.000001035 -0.000000861 23 6 0.000002370 -0.000001156 -0.000000266 24 6 -0.000000927 0.000001666 0.000000692 25 6 0.000002360 0.000001682 0.000000227 26 6 0.000002355 -0.000002360 -0.000002212 27 6 0.000002254 -0.000000251 0.000001679 28 6 -0.000004423 0.000004661 0.000002683 29 6 0.000004264 -0.000000164 -0.000001943 30 6 0.000000377 -0.000001317 0.000002780 31 6 -0.000002106 0.000001817 -0.000002462 32 1 -0.000002480 0.000003072 0.000002605 33 1 -0.000001205 0.000001668 0.000000592 34 1 -0.000003052 0.000001228 0.000000869 35 1 0.000000895 -0.000001473 -0.000001467 36 1 -0.000001633 -0.000002431 -0.000002463 37 1 -0.000000624 -0.000002596 0.000000034 38 1 -0.000001373 -0.000000772 0.000000255 39 1 0.000001980 0.000001840 0.000000704 40 1 0.000002321 -0.000000621 0.000001342 41 1 0.000001000 0.000002133 0.000001510 42 1 0.000001073 0.000000975 0.000000939 43 1 -0.000000468 -0.000000843 -0.000000295 44 1 -0.000002662 -0.000001373 -0.000000761 45 1 -0.000002311 -0.000001068 -0.000000378 46 1 0.000004258 -0.000000434 -0.000000286 47 1 0.000003805 -0.000002164 -0.000002040 48 1 0.000002713 -0.000002389 -0.000001954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007210 RMS 0.000002412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006650 RMS 0.000001337 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= -7.32D-09 DEPred=-6.60D-09 R= 1.11D+00 Trust test= 1.11D+00 RLast= 9.31D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00225 0.00323 0.00378 0.00571 0.00812 Eigenvalues --- 0.00989 0.01149 0.01376 0.01597 0.01644 Eigenvalues --- 0.01804 0.01884 0.02043 0.02065 0.02124 Eigenvalues --- 0.02132 0.02157 0.02168 0.02171 0.02181 Eigenvalues --- 0.02191 0.02201 0.02204 0.02217 0.02221 Eigenvalues --- 0.02229 0.02239 0.02245 0.02274 0.02331 Eigenvalues --- 0.02416 0.02477 0.02531 0.02578 0.03183 Eigenvalues --- 0.04513 0.04773 0.04855 0.05111 0.05452 Eigenvalues --- 0.05581 0.05631 0.05945 0.06051 0.06739 Eigenvalues --- 0.06854 0.08295 0.08524 0.09460 0.12555 Eigenvalues --- 0.15354 0.15731 0.15880 0.15983 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16020 0.16040 0.16177 0.16723 0.16876 Eigenvalues --- 0.18891 0.19568 0.20971 0.22030 0.22204 Eigenvalues --- 0.22488 0.22972 0.23317 0.23489 0.23784 Eigenvalues --- 0.24040 0.24625 0.24904 0.24954 0.24998 Eigenvalues --- 0.25014 0.25135 0.25439 0.25841 0.26028 Eigenvalues --- 0.27270 0.28508 0.29392 0.30138 0.30498 Eigenvalues --- 0.31483 0.33208 0.34430 0.34449 0.34531 Eigenvalues --- 0.34573 0.34722 0.34787 0.35007 0.35291 Eigenvalues --- 0.35360 0.35389 0.35422 0.35428 0.35467 Eigenvalues --- 0.35647 0.35887 0.35915 0.36360 0.36640 Eigenvalues --- 0.40215 0.41061 0.41603 0.42166 0.42332 Eigenvalues --- 0.42982 0.43903 0.45265 0.45444 0.46359 Eigenvalues --- 0.46589 0.46808 0.47001 0.47267 0.47506 Eigenvalues --- 0.47745 0.47888 0.49486 0.50426 0.52318 Eigenvalues --- 0.52633 0.53879 0.54288 0.55974 0.59656 Eigenvalues --- 0.64409 0.66682 1.26027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.72806318D-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: 1.55858 -0.55858 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020100 RMS(Int)= 0.00000001 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 3.27906 -0.00000 0.00001 -0.00001 0.00000 3.27907 R2 3.24069 0.00000 -0.00001 0.00000 -0.00001 3.24068 R3 2.56168 -0.00000 -0.00001 0.00000 -0.00001 2.56168 R4 2.54447 0.00000 0.00001 0.00000 0.00002 2.54448 R5 2.65532 -0.00000 0.00001 -0.00001 0.00000 2.65533 R6 1.84992 0.00000 0.00001 -0.00000 0.00001 1.84992 R7 2.54953 0.00000 0.00001 0.00000 0.00001 2.54954 R8 2.54109 -0.00000 -0.00001 0.00000 -0.00001 2.54108 R9 2.72595 0.00000 -0.00000 0.00001 0.00000 2.72595 R10 2.49748 0.00000 -0.00000 0.00000 -0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 -0.00000 0.00000 0.00000 2.49845 R13 2.46484 0.00000 -0.00002 0.00001 -0.00001 2.46483 R14 2.60059 0.00000 0.00000 0.00000 0.00001 2.60060 R15 2.19846 -0.00000 -0.00000 0.00000 -0.00000 2.19845 R16 2.04408 0.00000 -0.00000 0.00000 0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 0.00000 2.04216 R18 2.93704 0.00000 -0.00002 0.00001 -0.00001 2.93703 R19 2.06074 0.00000 0.00001 -0.00000 0.00000 2.06074 R20 2.06189 -0.00000 0.00001 -0.00000 0.00000 2.06190 R21 2.95337 -0.00000 -0.00000 -0.00001 -0.00001 2.95336 R22 2.87276 0.00000 -0.00001 0.00001 -0.00000 2.87276 R23 2.89693 0.00000 -0.00001 0.00001 0.00000 2.89694 R24 2.83815 0.00001 -0.00001 0.00001 0.00000 2.83816 R25 2.06552 -0.00000 0.00001 -0.00000 0.00000 2.06552 R26 2.06435 0.00000 -0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00001 -0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59185 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 -0.00001 0.00001 0.00000 2.77175 R32 2.70023 -0.00000 0.00001 -0.00001 0.00000 2.70023 R33 2.65170 0.00000 -0.00001 0.00001 0.00000 2.65170 R34 2.65132 0.00000 -0.00001 0.00001 0.00000 2.65132 R35 2.61887 -0.00000 -0.00000 -0.00000 -0.00000 2.61887 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65144 0.00000 -0.00001 0.00000 -0.00000 2.65143 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 -0.00000 -0.00000 0.00000 -0.00000 2.64976 R40 2.62029 -0.00000 -0.00000 0.00000 -0.00000 2.62029 R41 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 0.00000 2.63574 R44 2.63934 0.00000 0.00000 0.00000 0.00001 2.63935 R45 2.62196 0.00000 -0.00001 0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 -0.00000 0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 -0.00000 -0.00000 -0.00001 2.62249 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 2.62013 -0.00000 0.00000 -0.00001 -0.00000 2.62013 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 -0.00000 0.00000 -0.00000 1.56446 A2 1.85029 -0.00001 0.00001 -0.00005 -0.00003 1.85026 A3 1.91559 -0.00000 0.00000 -0.00001 -0.00001 1.91559 A4 2.11264 0.00000 -0.00000 0.00002 0.00002 2.11266 A5 2.25089 -0.00000 -0.00001 -0.00001 -0.00002 2.25087 A6 1.78648 0.00000 -0.00001 0.00001 0.00000 1.78648 A7 1.78450 0.00000 -0.00001 0.00001 -0.00000 1.78450 A8 1.96118 0.00000 0.00001 0.00001 0.00001 1.96119 A9 2.01061 -0.00000 0.00001 -0.00001 -0.00000 2.01061 A10 2.12148 0.00000 0.00000 0.00000 0.00001 2.12149 A11 2.15107 0.00000 -0.00001 0.00001 -0.00000 2.15106 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14380 0.00000 0.00001 0.00000 0.00001 2.14381 A14 2.21180 -0.00000 -0.00001 -0.00001 -0.00002 2.21178 A15 1.94258 0.00000 0.00001 0.00001 0.00002 1.94260 A16 1.90247 -0.00000 -0.00003 0.00001 -0.00001 1.90246 A17 1.86659 -0.00000 -0.00000 0.00001 0.00001 1.86659 A18 1.93482 -0.00000 -0.00001 -0.00000 -0.00001 1.93480 A19 1.91787 -0.00000 0.00002 -0.00002 0.00000 1.91787 A20 1.89774 0.00000 0.00002 -0.00001 0.00000 1.89775 A21 1.91667 0.00000 0.00001 -0.00000 0.00001 1.91668 A22 1.93029 0.00000 -0.00000 -0.00000 -0.00001 1.93028 A23 1.87359 -0.00000 0.00001 -0.00002 -0.00001 1.87358 A24 1.91036 -0.00000 -0.00002 0.00000 -0.00002 1.91034 A25 1.90221 0.00000 -0.00001 0.00002 0.00001 1.90223 A26 1.93027 -0.00000 0.00002 -0.00000 0.00002 1.93028 A27 1.93979 -0.00000 0.00001 0.00000 0.00001 1.93980 A28 1.91413 0.00001 0.00001 0.00000 0.00001 1.91414 A29 1.89005 -0.00000 -0.00000 -0.00001 -0.00001 1.89004 A30 1.91405 -0.00000 -0.00001 0.00000 -0.00001 1.91403 A31 1.90930 0.00000 0.00001 0.00000 0.00001 1.90930 A32 1.89586 -0.00000 -0.00000 0.00000 -0.00000 1.89586 A33 1.92150 -0.00000 -0.00000 -0.00001 -0.00001 1.92149 A34 1.92869 0.00000 0.00001 -0.00000 0.00001 1.92870 A35 1.92830 0.00000 0.00001 0.00001 0.00002 1.92831 A36 1.89761 0.00000 -0.00001 -0.00000 -0.00001 1.89760 A37 1.89459 -0.00000 -0.00000 -0.00000 -0.00001 1.89458 A38 1.89236 -0.00000 -0.00000 -0.00000 -0.00000 1.89236 A39 1.98206 -0.00000 -0.00000 -0.00000 -0.00000 1.98206 A40 2.15597 0.00000 -0.00001 0.00001 -0.00000 2.15597 A41 2.14515 0.00000 0.00001 -0.00000 0.00000 2.14516 A42 1.92649 0.00000 0.00000 0.00001 0.00001 1.92651 A43 2.10812 -0.00000 -0.00001 -0.00001 -0.00002 2.10810 A44 2.24827 0.00000 0.00000 0.00001 0.00001 2.24828 A45 1.99047 -0.00000 -0.00001 -0.00001 -0.00002 1.99045 A46 2.08373 0.00000 -0.00000 0.00001 0.00000 2.08373 A47 2.20891 0.00000 0.00001 0.00000 0.00002 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 0.00000 2.11560 A49 2.08942 0.00000 0.00000 0.00001 0.00001 2.08943 A50 2.07817 -0.00000 -0.00001 -0.00001 -0.00001 2.07815 A51 2.10694 0.00000 0.00000 0.00001 0.00001 2.10695 A52 2.09794 0.00000 0.00001 0.00000 0.00001 2.09795 A53 2.07815 -0.00000 -0.00001 -0.00001 -0.00002 2.07812 A54 2.08856 0.00000 0.00001 -0.00000 0.00000 2.08857 A55 2.10145 -0.00000 -0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 -0.00000 0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 0.00000 2.09248 A58 2.09339 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09731 -0.00000 -0.00001 0.00000 -0.00001 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 -0.00000 0.00000 -0.00000 2.09311 A62 2.10190 -0.00000 -0.00000 -0.00000 -0.00000 2.10190 A63 2.10718 0.00000 0.00000 0.00000 0.00001 2.10719 A64 2.08256 0.00000 0.00000 0.00001 0.00001 2.08257 A65 2.09341 -0.00000 -0.00001 -0.00001 -0.00002 2.09340 A66 2.10019 -0.00000 -0.00000 -0.00001 -0.00001 2.10018 A67 2.13668 0.00000 -0.00000 0.00001 0.00001 2.13669 A68 2.04569 0.00000 0.00000 -0.00000 0.00000 2.04570 A69 2.09381 -0.00000 -0.00000 -0.00000 -0.00001 2.09380 A70 2.08751 -0.00000 0.00001 -0.00000 0.00000 2.08751 A71 2.10186 0.00000 -0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 -0.00000 -0.00000 -0.00001 2.07041 A73 2.07699 -0.00000 -0.00001 0.00000 -0.00001 2.07698 A74 2.13578 0.00000 0.00001 0.00000 0.00001 2.13579 A75 2.06323 -0.00000 -0.00001 -0.00000 -0.00001 2.06322 A76 2.10051 0.00000 0.00001 0.00000 0.00001 2.10052 A77 2.11945 0.00000 -0.00000 0.00000 -0.00000 2.11944 A78 2.08235 0.00000 0.00001 0.00000 0.00001 2.08235 A79 2.11925 0.00000 -0.00000 0.00000 -0.00000 2.11925 A80 2.08159 -0.00000 -0.00000 -0.00000 -0.00001 2.08159 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08323 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 -0.00001 0.00000 -0.00000 2.14551 A84 3.14159 0.00000 -0.00001 0.00002 0.00002 3.14160 A85 3.14197 0.00000 -0.00000 0.00000 -0.00000 3.14196 D1 0.00076 -0.00000 -0.00001 0.00000 -0.00000 0.00076 D2 3.14059 -0.00000 0.00003 -0.00009 -0.00007 3.14052 D3 0.00745 -0.00000 0.00001 -0.00001 -0.00000 0.00745 D4 -3.10988 -0.00000 -0.00002 0.00001 -0.00002 -3.10990 D5 1.28541 -0.00000 -0.00002 0.00005 0.00004 1.28545 D6 -0.82482 0.00000 0.00000 0.00006 0.00006 -0.82476 D7 -2.93210 0.00000 -0.00002 0.00007 0.00005 -2.93205 D8 0.00840 0.00000 -0.00001 0.00006 0.00005 0.00845 D9 3.06150 0.00000 -0.00008 0.00006 -0.00003 3.06147 D10 -0.00994 -0.00000 -0.00000 -0.00002 -0.00002 -0.00996 D11 3.13996 -0.00000 0.00002 -0.00002 -0.00000 3.13995 D12 -3.05400 0.00000 0.00008 -0.00002 0.00006 -3.05393 D13 0.09590 0.00000 0.00011 -0.00003 0.00008 0.09598 D14 -1.55345 0.00000 0.00003 0.00009 0.00012 -1.55333 D15 2.59033 0.00000 0.00005 0.00008 0.00013 2.59046 D16 0.54150 0.00000 0.00005 0.00008 0.00013 0.54164 D17 1.48096 -0.00000 -0.00006 0.00009 0.00003 1.48099 D18 -0.65844 -0.00000 -0.00004 0.00008 0.00004 -0.65840 D19 -2.70727 -0.00000 -0.00004 0.00008 0.00004 -2.70723 D20 -0.00446 -0.00000 0.00001 -0.00008 -0.00006 -0.00452 D21 3.12921 -0.00000 -0.00001 0.00000 -0.00001 3.12921 D22 -0.00121 0.00000 -0.00002 0.00007 0.00005 -0.00116 D23 -3.13473 -0.00000 0.00001 -0.00002 -0.00001 -3.13474 D24 0.00660 -0.00000 0.00001 -0.00003 -0.00002 0.00659 D25 3.13949 -0.00000 -0.00001 -0.00002 -0.00003 3.13945 D26 -0.00883 0.00000 0.00001 0.00000 0.00001 -0.00882 D27 3.13451 0.00000 -0.00003 0.00010 0.00007 3.13459 D28 0.01494 -0.00000 -0.00000 -0.00001 -0.00001 0.01493 D29 -3.13812 -0.00000 0.00001 -0.00001 -0.00000 -3.13813 D30 0.94591 -0.00000 0.00004 -0.00004 0.00001 0.94592 D31 3.06811 0.00000 0.00003 -0.00004 -0.00001 3.06810 D32 -1.10198 0.00000 0.00004 -0.00003 0.00001 -1.10197 D33 3.06657 -0.00000 0.00001 -0.00002 -0.00001 3.06656 D34 -1.09441 0.00000 -0.00000 -0.00002 -0.00002 -1.09444 D35 1.01868 0.00000 0.00000 -0.00001 -0.00001 1.01867 D36 -1.11843 -0.00000 0.00003 -0.00005 -0.00001 -1.11844 D37 1.00377 0.00000 0.00002 -0.00005 -0.00003 1.00374 D38 3.11687 0.00000 0.00003 -0.00004 -0.00001 3.11685 D39 -1.04090 0.00000 -0.00003 0.00003 0.00000 -1.04089 D40 1.07845 0.00000 -0.00004 0.00004 0.00000 1.07845 D41 -3.13854 0.00000 -0.00004 0.00004 -0.00000 -3.13854 D42 3.12831 0.00000 -0.00003 0.00004 0.00001 3.12833 D43 -1.03553 -0.00000 -0.00003 0.00004 0.00001 -1.03552 D44 1.03067 0.00000 -0.00003 0.00004 0.00001 1.03067 D45 1.03230 -0.00000 -0.00001 0.00001 -0.00000 1.03230 D46 -3.13154 -0.00000 -0.00002 0.00001 -0.00000 -3.13155 D47 -1.06535 -0.00000 -0.00002 0.00001 -0.00001 -1.06535 D48 -0.03438 0.00000 -0.00006 0.00004 -0.00001 -0.03439 D49 -3.13699 0.00000 -0.00004 0.00005 0.00001 -3.13698 D50 2.04063 0.00000 -0.00005 0.00004 -0.00001 2.04062 D51 -1.06198 0.00000 -0.00003 0.00005 0.00001 -1.06197 D52 -2.14167 -0.00000 -0.00007 0.00006 -0.00001 -2.14168 D53 1.03891 -0.00000 -0.00005 0.00006 0.00001 1.03892 D54 1.00613 0.00000 0.00000 -0.00003 -0.00002 1.00611 D55 3.10258 0.00000 0.00000 -0.00003 -0.00003 3.10254 D56 -1.08631 0.00000 0.00001 -0.00003 -0.00002 -1.08633 D57 -1.11326 -0.00000 -0.00000 -0.00003 -0.00003 -1.11329 D58 0.98318 -0.00000 -0.00001 -0.00004 -0.00004 0.98314 D59 3.07748 -0.00000 -0.00000 -0.00003 -0.00003 3.07745 D60 3.09234 -0.00000 0.00001 -0.00003 -0.00003 3.09231 D61 -1.09441 -0.00000 0.00000 -0.00004 -0.00004 -1.09444 D62 0.99990 0.00000 0.00001 -0.00003 -0.00003 0.99987 D63 2.33840 0.00000 0.00002 -0.00006 -0.00004 2.33836 D64 -0.80512 -0.00000 0.00006 -0.00017 -0.00011 -0.80523 D65 -1.81004 0.00000 0.00003 -0.00006 -0.00003 -1.81007 D66 1.32962 -0.00000 0.00006 -0.00016 -0.00010 1.32952 D67 0.27581 0.00000 0.00002 -0.00006 -0.00003 0.27578 D68 -2.86772 -0.00000 0.00006 -0.00016 -0.00010 -2.86781 D69 -0.01406 0.00000 -0.00000 0.00001 0.00001 -0.01405 D70 3.13998 0.00000 -0.00001 0.00001 0.00000 3.13998 D71 3.10078 0.00000 0.00003 -0.00000 0.00003 3.10081 D72 -0.02837 0.00000 0.00002 -0.00000 0.00002 -0.02835 D73 2.85431 0.00000 0.00020 0.00012 0.00032 2.85462 D74 -0.28513 0.00000 0.00020 0.00010 0.00031 -0.28482 D75 -0.30033 0.00000 0.00021 0.00012 0.00033 -0.30000 D76 2.84342 0.00000 0.00022 0.00010 0.00032 2.84374 D77 3.13308 0.00000 0.00002 -0.00000 0.00001 3.13310 D78 -0.02814 0.00000 0.00002 0.00000 0.00002 -0.02812 D79 -0.01066 0.00000 0.00001 0.00001 0.00002 -0.01063 D80 3.11131 0.00000 0.00002 0.00001 0.00003 3.11134 D81 -3.13647 -0.00000 -0.00001 0.00000 -0.00001 -3.13648 D82 -0.00382 -0.00000 -0.00002 -0.00001 -0.00002 -0.00384 D83 0.00723 -0.00000 -0.00001 -0.00001 -0.00002 0.00721 D84 3.13989 -0.00000 -0.00001 -0.00002 -0.00003 3.13986 D85 0.00687 -0.00000 -0.00000 -0.00001 -0.00001 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11532 -0.00000 -0.00001 -0.00001 -0.00002 -3.11534 D88 0.01628 -0.00000 -0.00001 -0.00000 -0.00001 0.01627 D89 3.13826 0.00000 -0.00001 0.00001 0.00000 3.13826 D90 0.00043 -0.00000 -0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 -0.00001 -0.00000 -0.00001 0.00660 D92 -3.13121 -0.00000 -0.00001 -0.00001 -0.00002 -3.13123 D93 3.14156 0.00000 0.00001 -0.00001 0.00000 3.14156 D94 0.00390 -0.00000 0.00001 -0.00000 0.00000 0.00390 D95 -0.00380 0.00000 0.00001 0.00000 0.00001 -0.00379 D96 -3.14146 0.00000 0.00001 0.00000 0.00001 -3.14145 D97 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13270 0.00000 0.00000 0.00001 0.00002 -3.13268 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00495 0.00000 0.00000 0.00001 0.00002 0.00496 D101 -3.10356 -0.00000 0.00001 0.00000 0.00001 -3.10355 D102 0.03256 -0.00000 0.00001 -0.00000 0.00001 0.03257 D103 0.00103 -0.00000 -0.00001 -0.00000 -0.00001 0.00102 D104 3.13715 -0.00000 -0.00000 -0.00000 -0.00001 3.13714 D105 -0.02765 0.00000 -0.00002 0.00001 -0.00001 -0.02766 D106 3.10248 -0.00000 -0.00001 0.00000 -0.00001 3.10247 D107 -3.13141 0.00000 0.00000 0.00001 0.00001 -3.13139 D108 -0.00128 0.00000 0.00001 0.00001 0.00001 -0.00126 D109 3.13917 0.00000 -0.00000 0.00000 0.00000 3.13917 D110 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 D111 0.00310 0.00000 -0.00001 0.00001 0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00001 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 -0.00000 0.00000 -3.14001 D114 0.00106 -0.00000 0.00001 -0.00001 0.00000 0.00106 D115 -0.00086 0.00000 -0.00001 0.00001 0.00001 -0.00086 D116 3.14021 0.00000 -0.00000 0.00001 0.00001 3.14021 D117 0.00063 -0.00000 0.00001 -0.00001 -0.00000 0.00063 D118 3.14112 -0.00000 0.00001 -0.00001 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D121 3.13075 -0.00000 -0.00000 -0.00001 -0.00001 3.13075 D122 0.00045 -0.00000 -0.00001 -0.00000 -0.00001 0.00044 D123 -0.00976 -0.00000 -0.00000 -0.00001 -0.00001 -0.00977 D124 -3.14007 -0.00000 -0.00001 -0.00000 -0.00001 -3.14008 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001316 0.000006 NO RMS Displacement 0.000201 0.000004 NO Predicted change in Energy=-2.322484D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995307 7.984916 6.706971 2 9 0 -2.013311 10.796901 2.824054 3 9 0 2.465083 9.475063 0.055403 4 8 0 1.049303 8.394148 4.508605 5 7 0 1.082605 11.161201 5.094757 6 7 0 2.109786 10.877019 5.922022 7 7 0 2.698335 12.493108 4.451783 8 7 0 -0.529511 7.361454 6.476889 9 7 0 3.814795 4.262688 11.911968 10 6 0 3.050869 11.702581 5.498399 11 6 0 1.451434 12.117150 4.223956 12 6 0 -0.144381 10.404347 5.144974 13 6 0 -0.083864 9.167739 4.205453 14 6 0 -1.387595 8.322355 4.373105 15 6 0 -1.376829 7.100086 3.447895 16 6 0 -1.519761 7.874579 5.800585 17 6 0 -2.201357 7.296976 8.062420 18 6 0 -0.888213 7.035627 7.764924 19 6 0 3.015790 4.735063 11.210624 20 6 0 0.111610 6.450110 8.664293 21 6 0 -0.089830 6.416861 10.052581 22 6 0 0.857238 5.852088 10.892021 23 6 0 2.034236 5.314873 10.349153 24 6 0 2.251379 5.349726 8.964314 25 6 0 1.294720 5.913815 8.134101 26 6 0 0.063552 9.644278 2.769421 27 6 0 1.204436 9.322886 2.034242 28 6 0 1.351702 9.799583 0.739570 29 6 0 0.395624 10.598807 0.128803 30 6 0 -0.747989 10.925763 0.851690 31 6 0 -0.893028 10.448028 2.145194 32 1 0 4.024811 11.739216 5.967573 33 1 0 0.788587 12.504017 3.463165 34 1 0 0.848921 7.941012 5.352899 35 1 0 -2.242291 8.957233 4.125851 36 1 0 -2.739489 7.104780 8.980120 37 1 0 -0.985454 6.851660 10.484964 38 1 0 0.697541 5.831723 11.965116 39 1 0 3.163081 4.932953 8.548592 40 1 0 1.453944 5.935895 7.061383 41 1 0 1.973124 8.705301 2.482077 42 1 0 0.545037 10.954534 -0.884909 43 1 0 -1.528240 11.547365 0.425273 44 1 0 -0.975358 11.056821 4.874906 45 1 0 -0.275540 10.079336 6.178262 46 1 0 -0.498830 6.482876 3.651661 47 1 0 -2.274153 6.495427 3.601871 48 1 0 -1.346570 7.413044 2.400984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893733 0.000000 3 F 8.733828 5.428508 0.000000 4 O 4.621597 4.241525 4.796229 0.000000 5 N 5.414553 3.856617 5.490846 2.828651 0.000000 6 N 5.919660 5.157883 6.042262 3.047462 1.349159 7 N 7.604421 5.265570 5.337711 4.418598 2.190428 8 N 2.553779 5.229451 7.393944 2.726400 4.352848 9 N 9.344756 12.619546 13.021855 8.917775 10.076146 10 C 7.199856 5.798128 5.910261 3.991452 2.080885 11 C 6.558523 3.963236 5.038347 3.755460 1.344681 12 C 4.052316 3.005606 5.794532 2.422963 1.442513 13 C 4.016611 2.878402 4.880010 1.405138 2.474955 14 C 2.854038 2.985709 5.900374 2.441718 3.831673 15 C 3.744860 3.802726 5.648875 2.947171 5.025298 16 C 1.735208 4.200392 7.172701 2.922200 4.251163 17 C 1.714894 6.302803 9.520087 4.939654 5.875685 18 C 2.541704 6.310722 8.753978 4.025315 5.294740 19 C 8.183992 11.505316 12.133006 7.884988 9.079443 20 C 3.979908 7.584080 9.423489 4.682766 5.989891 21 C 4.700394 8.668110 10.762144 5.995245 6.961565 22 C 6.075006 9.888545 11.538778 6.873642 7.864207 23 C 6.759505 10.151964 11.110989 6.675629 7.917944 24 C 6.290273 9.249978 9.820019 5.528729 7.079036 25 C 4.972976 7.936258 8.906042 4.399603 6.067756 26 C 5.254940 2.375897 3.627930 2.357814 2.957483 27 C 6.423581 3.626351 2.351211 2.647469 3.572254 28 C 7.602590 4.082037 1.346483 4.033896 4.571003 29 C 7.848767 3.620303 2.356024 4.946765 5.044693 30 C 6.927000 2.346884 3.614199 4.797119 4.627107 31 C 5.594310 1.355580 4.073180 3.684669 3.621003 32 H 7.995219 6.872305 6.520191 4.708685 3.122897 33 H 6.727734 3.342654 4.857782 4.248757 2.133469 34 H 4.075969 4.769018 5.747065 0.978938 3.238961 35 H 2.859128 2.265278 6.244682 3.361273 4.105019 36 H 2.450977 7.215001 10.599829 6.000989 6.794042 37 H 4.426851 8.678188 11.294432 6.498952 7.204398 38 H 6.776537 10.749917 12.579324 7.892358 8.703646 39 H 7.115602 9.692846 9.656719 5.724459 7.419464 40 H 4.911204 7.321625 7.914029 3.566990 5.595475 41 H 6.561554 4.514799 2.592933 2.248794 3.694668 42 H 8.887593 4.508481 2.599923 5.991649 6.007337 43 H 7.369061 2.559813 4.514185 5.767158 5.363741 44 H 4.107707 2.313201 6.129128 3.365005 2.072303 45 H 3.473220 3.845186 6.735396 2.717135 2.046698 46 H 4.221781 4.646439 5.538143 2.604616 5.144918 47 H 3.518563 4.379009 6.626916 3.933532 5.938517 48 H 4.646170 3.474769 4.927714 3.338389 5.215936 6 7 8 9 10 6 N 0.000000 7 N 2.262683 0.000000 8 N 4.430910 6.391707 0.000000 9 N 9.084926 11.164258 7.616787 0.000000 10 C 1.321608 1.358166 5.711563 9.852384 0.000000 11 C 2.203357 1.322124 5.622855 11.242045 2.086687 12 C 2.430739 3.595061 3.343878 9.959280 3.466978 13 C 3.268080 4.342740 2.936101 9.932243 4.233637 14 C 4.599688 5.839195 2.466890 10.018993 5.691413 15 C 5.704648 6.833698 3.156116 10.326875 6.707610 16 C 4.712007 6.398626 1.304331 8.879879 5.969554 17 C 5.998664 8.002717 2.305024 7.760155 7.319115 18 C 5.209661 7.322862 1.376177 6.856053 6.514135 19 C 8.155597 10.294171 6.471116 1.163371 9.009831 20 C 5.577659 7.807317 2.454856 5.389415 6.800778 21 C 6.464737 8.721443 3.724399 4.831550 7.651366 22 C 7.177722 9.432361 4.867715 3.509078 8.254178 23 C 7.109336 9.313809 5.075009 2.592273 8.084935 24 C 6.310828 8.461123 4.238831 3.509215 7.280833 25 C 5.494635 7.669204 2.858292 4.832110 6.598545 26 C 3.955454 4.229451 4.394124 11.252533 4.539602 27 C 4.283669 4.257528 5.156636 11.401274 4.590495 28 C 5.347277 4.780065 6.511549 12.710095 5.399539 29 C 6.047904 5.251573 7.185717 13.808698 6.091076 30 C 5.820440 5.224404 6.662949 13.694719 6.051997 31 C 4.844106 4.732927 5.331291 12.482465 5.326557 32 H 2.100661 2.150700 6.337669 9.553973 1.081679 33 H 3.230893 2.150494 6.104577 12.184405 3.146807 34 H 3.245585 4.995390 1.870646 8.083803 4.361095 35 H 5.084524 6.084277 3.317756 10.924774 6.118690 36 H 6.862741 8.894371 3.349037 7.722167 8.172540 37 H 6.826746 9.044087 4.066010 5.637509 8.042958 38 H 7.998026 10.238525 5.828067 3.490268 9.045637 39 H 6.583329 8.611374 4.881067 3.490886 7.425910 40 H 5.113021 7.166279 2.511563 5.648134 6.184478 41 H 4.070413 4.330491 4.901799 10.585434 4.386732 42 H 6.984896 5.956861 8.262019 14.806492 6.898216 43 H 6.625621 5.913642 7.425724 14.613649 6.835857 44 H 3.262958 3.967112 4.052267 10.891559 4.125076 45 H 2.528189 4.201304 2.746008 9.134530 3.763261 46 H 5.591771 6.854556 2.958843 9.579628 6.576938 47 H 6.618185 7.837102 3.472680 10.541259 7.685515 48 H 6.028535 6.809852 4.157313 11.270460 6.879795 11 12 13 14 15 11 C 0.000000 12 C 2.515669 0.000000 13 C 3.325132 1.554207 0.000000 14 C 4.741603 2.544810 1.562849 0.000000 15 C 5.811391 3.913712 2.553594 1.532994 0.000000 16 C 5.414164 2.953172 2.505695 1.501889 2.481011 17 C 7.163154 4.732695 4.781185 3.914673 4.691744 18 C 6.620745 4.331939 4.226430 3.661896 4.345071 19 C 10.283771 8.883669 8.850361 8.888764 9.227589 20 C 7.323050 5.299729 5.225416 4.916016 5.463399 21 C 8.297087 6.323577 6.461909 6.129564 6.763509 22 C 9.168815 7.399652 7.522593 7.323780 7.871694 23 C 9.172168 7.598197 7.554864 7.514454 7.902513 24 C 8.301141 6.773199 6.532790 6.569464 6.830706 25 C 7.334518 5.583079 5.284202 5.209699 5.523128 26 C 3.187002 2.502836 1.520200 2.534780 3.001322 27 C 3.558618 3.558864 2.529416 3.631799 3.688113 28 C 4.185929 4.691650 3.804264 4.784195 4.697572 29 C 4.493371 5.048900 4.347062 5.135777 5.137996 30 C 4.198695 4.366750 3.844403 4.425742 4.665995 31 C 3.550172 3.092097 2.557060 3.118761 3.624887 32 H 3.131342 4.454290 5.157399 6.596318 7.553013 33 H 1.080664 2.847371 3.527451 4.801047 5.821660 34 H 4.367798 2.664189 1.921349 2.471320 3.047976 35 H 4.861924 2.744809 2.170128 1.093028 2.158158 36 H 8.081385 5.685954 5.839999 4.953251 5.697577 37 H 8.536043 6.468731 6.753469 6.299165 7.052321 38 H 10.000025 8.254215 8.482450 8.257704 8.857472 39 H 8.558323 7.242933 6.880329 7.044955 7.164103 40 H 6.801391 5.118040 4.578865 4.582180 4.735601 41 H 3.866137 3.802842 2.723064 3.875186 3.838190 42 H 5.317305 6.094054 5.431385 6.189519 6.109298 43 H 4.861389 5.049469 4.694529 5.099594 5.379355 44 H 2.727151 1.090497 2.193527 2.810525 4.225316 45 H 3.309749 1.091109 2.181679 2.753587 4.188516 46 H 5.989665 4.211122 2.772611 2.166579 1.092406 47 H 6.772796 4.711344 3.507554 2.172200 1.092938 48 H 5.768940 4.233513 2.815935 2.172047 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227402 1.371552 0.000000 19 C 7.726338 6.610083 5.692687 0.000000 20 C 3.590447 2.535596 1.466745 4.226044 0.000000 21 C 4.716897 3.032143 2.500733 3.716770 1.403221 22 C 5.971877 4.410141 3.771750 2.451244 2.424121 23 C 6.314464 5.205585 4.263794 1.428902 2.797142 24 C 5.532230 4.942879 3.760032 2.451131 2.424762 25 C 4.148638 3.760429 2.481925 3.717060 1.403020 26 C 3.850541 6.217353 5.715414 10.201470 6.704814 27 C 4.868694 7.214061 6.515477 10.418018 7.307851 28 C 6.129014 8.515363 7.874786 11.749959 8.692412 29 C 6.577175 8.977121 8.523780 12.808416 9.494575 30 C 5.864888 8.202134 7.933827 12.641135 9.044730 31 C 4.514124 6.830405 6.574638 11.406088 7.713060 32 H 6.760591 7.930136 7.035056 8.807148 7.110561 33 H 5.676592 7.563477 7.156819 11.195543 8.009982 34 H 2.411532 4.130434 3.107284 7.020425 3.705636 35 H 2.121067 4.272553 4.332314 9.781009 5.694205 36 H 3.491385 1.081063 2.215561 6.611652 2.942296 37 H 4.824444 2.746897 2.727988 4.584378 2.163247 38 H 6.862298 5.077559 4.648184 2.673237 3.408981 39 H 6.175251 5.882361 4.631237 2.673437 3.409784 40 H 3.767098 4.026890 2.681433 4.593208 2.153044 41 H 4.889053 7.109846 6.235666 9.645593 6.838926 42 H 7.644955 10.048638 9.603731 13.823472 10.567164 43 H 6.510254 8.766124 8.639207 13.541768 9.826117 44 H 3.358560 5.079346 4.952756 9.799756 6.063228 45 H 2.559625 3.873029 3.486693 8.044798 4.416052 46 H 2.756267 4.797515 4.168462 8.517354 5.049771 47 H 2.702871 4.532580 4.420821 9.432683 5.596609 48 H 3.435155 5.726779 5.396701 10.188794 6.502505 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.411221 1.403078 0.000000 24 C 2.793629 2.431471 1.402193 0.000000 25 C 2.418801 2.793085 2.410823 1.386596 0.000000 26 C 7.967695 8.999292 8.948724 7.848978 6.649204 27 C 8.626347 9.519833 9.267711 8.056549 6.988433 28 C 10.012642 10.904103 10.626503 9.394523 8.353534 29 C 10.779876 11.772481 11.621556 10.443321 9.318923 30 C 10.267412 11.363414 11.376495 10.290921 9.073356 31 C 8.911914 10.034594 10.110544 9.076364 7.823831 32 H 7.870516 8.303131 8.027005 7.276751 6.788412 33 H 9.013628 9.971999 10.032560 9.142553 8.093489 34 H 5.029045 5.919927 5.767506 4.660898 3.470352 35 H 6.797993 8.064122 8.383612 7.524487 6.151334 36 H 2.940085 4.261578 5.278870 5.290485 4.290570 37 H 1.085425 2.135499 3.390971 3.878824 3.406656 38 H 2.149448 1.085104 2.159913 3.413436 3.878149 39 H 3.878839 3.413704 2.159207 1.085230 2.150504 40 H 3.400270 3.877740 3.395856 2.144911 1.084695 41 H 8.173449 8.950597 8.566774 7.304568 6.340189 42 H 11.858424 12.838556 12.658106 11.460047 10.359219 43 H 11.003462 12.152346 12.248208 11.207653 9.956507 44 H 7.008688 8.164149 8.484987 7.726968 6.498163 45 H 5.334656 6.432133 6.740289 6.042898 4.862364 46 H 6.414313 7.393214 7.255139 6.088675 4.861370 47 H 6.810955 7.960263 8.092079 7.109773 5.797951 48 H 7.817846 8.910166 8.888507 7.764008 6.487891 26 27 28 29 30 26 C 0.000000 27 C 1.394775 0.000000 28 C 2.409096 1.387481 0.000000 29 C 2.827413 2.431636 1.387761 0.000000 30 C 2.445096 2.789195 2.385278 1.391875 0.000000 31 C 1.396682 2.382774 2.726732 2.397747 1.386513 32 H 5.505316 5.409645 6.183826 6.968700 7.043691 33 H 3.030687 3.512029 3.879308 3.860339 3.416395 34 H 3.192535 3.612403 4.998988 5.878821 5.632028 35 H 2.762036 4.048266 5.009314 5.062584 4.102216 36 H 7.271786 8.289738 9.586786 10.019131 9.199856 37 H 8.272166 9.072887 10.446303 11.099485 10.462058 38 H 9.974884 10.538853 11.924123 12.763799 12.310444 39 H 8.074805 8.095960 9.377954 10.519201 10.509640 40 H 5.840054 6.066804 7.409714 8.421607 8.264839 41 H 2.147256 1.082981 2.149407 3.407605 3.872088 42 H 3.911870 3.408596 2.150245 1.084655 2.165299 43 H 3.413294 3.873579 3.383428 2.165389 1.084903 44 H 2.740015 3.978368 4.908855 4.961338 4.031767 45 H 3.453180 4.464913 5.683797 6.108704 5.414057 46 H 3.330028 3.685487 4.785947 5.491035 5.257486 47 H 4.009128 4.748955 5.679528 6.002303 5.433281 48 H 2.665070 3.207745 3.966930 4.283356 3.885589 31 32 33 34 35 31 C 0.000000 32 H 6.361045 0.000000 33 H 2.965125 4.162947 0.000000 34 H 4.428193 4.989034 4.939205 0.000000 35 H 2.822407 7.099854 4.712223 3.477635 0.000000 36 H 7.829620 8.735513 8.487395 5.170367 5.219456 37 H 9.082630 8.330533 9.187057 5.557851 6.815526 38 H 10.966816 9.052056 10.807912 6.942148 8.936750 39 H 9.373985 7.330038 9.424479 4.961473 8.060616 40 H 7.073651 6.440832 7.518650 2.702862 5.604283 41 H 3.371263 5.055961 4.098281 3.176412 4.531577 42 H 3.392065 7.725352 4.622333 6.934257 6.071748 43 H 2.137795 7.847947 3.938485 6.552723 4.573066 44 H 2.797988 5.163456 2.683075 3.642079 2.564073 45 H 4.096689 4.614392 3.792518 2.553050 3.056078 46 H 4.259961 7.311353 6.160122 2.614728 3.063814 47 H 4.433111 8.530582 6.745574 3.861270 2.517154 48 H 3.079327 7.764538 5.621844 3.716549 2.482338 36 37 38 39 40 36 H 0.000000 37 H 2.324923 0.000000 38 H 4.726950 2.462437 0.000000 39 H 6.304236 4.964002 4.308052 0.000000 40 H 4.757387 4.302348 4.962822 2.477667 0.000000 41 H 8.185045 8.731287 9.990625 7.242183 5.376728 42 H 11.087268 12.184006 13.834363 11.493674 9.442267 43 H 9.715405 11.114929 13.068690 11.478121 9.188035 44 H 5.965196 7.011150 8.965005 8.253752 6.075037 45 H 4.771733 5.428587 7.244086 6.627808 4.575929 46 H 5.813759 6.860527 8.424300 6.308073 3.967205 47 H 5.432625 7.011749 8.900300 7.514978 5.116640 48 H 6.732034 8.111491 9.907148 8.017537 5.634196 41 42 43 44 45 41 H 0.000000 42 H 4.293609 0.000000 43 H 4.956544 2.523193 0.000000 44 H 4.466412 5.957981 4.510604 0.000000 45 H 4.539411 7.164336 6.068052 1.773121 0.000000 46 H 3.523869 6.454909 6.092481 4.758611 4.400919 47 H 4.916996 6.925509 6.014087 4.910581 4.845271 48 H 3.563267 5.188200 4.585744 4.419864 4.745950 46 47 48 46 H 0.000000 47 H 1.776066 0.000000 48 H 1.774280 1.773291 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326841 0.0737416 0.0661752 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8477755799 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7933668337 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000353 -0.000001 0.000046 Rot= 1.000000 0.000001 -0.000004 0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2398 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2269. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2768 367. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406441 A.U. after 5 cycles NFock= 5 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 0.000000185 -0.000003440 -0.000002082 2 9 -0.000001590 -0.000001536 0.000000647 3 9 0.000001065 0.000002770 0.000002279 4 8 0.000001540 0.000001014 0.000001515 5 7 -0.000001369 -0.000004613 0.000000623 6 7 -0.000005420 0.000004932 0.000003973 7 7 -0.000005326 0.000003646 0.000005303 8 7 0.000002179 -0.000002461 -0.000000227 9 7 0.000001102 0.000000319 0.000002109 10 6 0.000001076 0.000000315 -0.000002985 11 6 -0.000002319 0.000002627 -0.000000722 12 6 -0.000000037 0.000004703 0.000000644 13 6 -0.000000968 -0.000003765 0.000001919 14 6 0.000002799 0.000002879 -0.000002718 15 6 0.000000146 -0.000003208 -0.000002438 16 6 -0.000005438 -0.000002270 -0.000000554 17 6 0.000001460 -0.000002707 -0.000000527 18 6 -0.000000965 -0.000001439 -0.000000631 19 6 -0.000002071 0.000004855 -0.000000667 20 6 -0.000000288 0.000000137 -0.000002255 21 6 -0.000000433 -0.000001821 0.000001465 22 6 -0.000002878 0.000000667 0.000000548 23 6 0.000003009 -0.000001598 0.000000476 24 6 0.000000420 0.000000946 0.000000869 25 6 0.000001249 0.000000918 -0.000000603 26 6 0.000000996 0.000000550 -0.000001614 27 6 -0.000000006 0.000000727 0.000001512 28 6 0.000003007 0.000001917 -0.000002479 29 6 0.000001016 0.000000377 0.000001170 30 6 -0.000000336 -0.000000290 0.000001021 31 6 0.000002147 -0.000000733 -0.000003275 32 1 -0.000003214 0.000002622 0.000003008 33 1 -0.000001872 0.000000280 0.000000561 34 1 0.000002318 0.000000535 -0.000000768 35 1 0.000000570 -0.000002313 -0.000001572 36 1 -0.000001457 -0.000002586 -0.000002138 37 1 -0.000000921 -0.000001975 -0.000000994 38 1 -0.000001211 -0.000000647 -0.000000204 39 1 0.000001593 0.000002031 0.000000832 40 1 0.000001615 0.000000512 0.000000665 41 1 0.000001452 0.000001913 0.000001456 42 1 0.000001636 0.000001001 0.000000303 43 1 0.000000037 -0.000000848 -0.000000264 44 1 -0.000001911 -0.000001811 0.000000695 45 1 -0.000002304 -0.000000783 -0.000001049 46 1 0.000003518 -0.000000263 -0.000000512 47 1 0.000003465 -0.000001261 -0.000001462 48 1 0.000002732 -0.000000822 -0.000000855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005438 RMS 0.000002080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002903 RMS 0.000000814 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=-2.32D-09 R= 9.31D-01 Trust test= 9.31D-01 RLast= 7.46D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00218 0.00322 0.00350 0.00492 0.00818 Eigenvalues --- 0.00974 0.01147 0.01357 0.01641 0.01645 Eigenvalues --- 0.01804 0.01883 0.02045 0.02065 0.02124 Eigenvalues --- 0.02131 0.02151 0.02168 0.02171 0.02180 Eigenvalues --- 0.02192 0.02202 0.02204 0.02217 0.02222 Eigenvalues --- 0.02229 0.02239 0.02245 0.02277 0.02333 Eigenvalues --- 0.02423 0.02479 0.02531 0.03091 0.03189 Eigenvalues --- 0.04560 0.04781 0.04866 0.05154 0.05471 Eigenvalues --- 0.05564 0.05631 0.06010 0.06105 0.06743 Eigenvalues --- 0.06903 0.08460 0.08506 0.09459 0.12520 Eigenvalues --- 0.14837 0.15711 0.15882 0.15993 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16019 Eigenvalues --- 0.16033 0.16094 0.16134 0.16729 0.17608 Eigenvalues --- 0.18903 0.19490 0.20746 0.22033 0.22397 Eigenvalues --- 0.22470 0.22987 0.23374 0.23486 0.23832 Eigenvalues --- 0.23974 0.24615 0.24866 0.24946 0.24999 Eigenvalues --- 0.25024 0.25134 0.25465 0.25868 0.26463 Eigenvalues --- 0.27704 0.28760 0.29344 0.30134 0.30459 Eigenvalues --- 0.31597 0.33211 0.34438 0.34453 0.34532 Eigenvalues --- 0.34600 0.34700 0.34844 0.35045 0.35294 Eigenvalues --- 0.35361 0.35389 0.35421 0.35426 0.35479 Eigenvalues --- 0.35647 0.35889 0.35918 0.36368 0.36692 Eigenvalues --- 0.40276 0.41198 0.41652 0.41988 0.42344 Eigenvalues --- 0.43145 0.43729 0.45331 0.45644 0.46373 Eigenvalues --- 0.46636 0.46812 0.47005 0.47321 0.47472 Eigenvalues --- 0.47762 0.47840 0.49524 0.50045 0.52351 Eigenvalues --- 0.53214 0.54053 0.54611 0.56120 0.59916 Eigenvalues --- 0.64360 0.66841 1.26404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-7.00075843D-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: 1.26958 -0.26958 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007473 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27907 -0.00000 0.00000 -0.00000 -0.00000 3.27907 R2 3.24068 0.00000 -0.00000 0.00000 -0.00000 3.24068 R3 2.56168 0.00000 -0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 0.00000 2.54954 R8 2.54108 0.00000 -0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 -0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 -0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 0.00000 2.49845 R13 2.46483 0.00000 -0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 0.00000 2.60060 R15 2.19845 0.00000 -0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 -0.00000 0.00001 0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95336 0.00000 -0.00000 -0.00000 -0.00001 2.95335 R22 2.87276 0.00000 -0.00000 0.00000 0.00000 2.87276 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89694 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 0.00000 2.59186 R30 2.04291 0.00000 -0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65170 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 0.00000 0.00000 -0.00000 0.00000 2.65132 R35 2.61887 -0.00000 -0.00000 -0.00000 -0.00000 2.61887 R36 2.05116 -0.00000 -0.00000 -0.00000 -0.00000 2.05116 R37 2.65143 0.00000 -0.00000 0.00000 0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 0.00000 2.05055 R39 2.64976 0.00000 -0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 -0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 -0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 0.00000 -0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 -0.00000 0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 -0.00000 -0.00000 -0.00000 2.62249 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 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R51 2.05017 -0.00000 0.00000 -0.00000 0.00000 2.05017 A1 1.56446 0.00000 -0.00000 0.00000 -0.00000 1.56446 A2 1.85026 0.00000 -0.00001 0.00002 0.00001 1.85027 A3 1.91559 -0.00000 -0.00000 -0.00000 -0.00000 1.91558 A4 2.11266 0.00000 0.00000 0.00000 0.00001 2.11267 A5 2.25087 -0.00000 -0.00000 -0.00000 -0.00001 2.25086 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 0.00000 -0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 -0.00000 0.00000 1.96119 A9 2.01061 -0.00000 -0.00000 -0.00000 -0.00000 2.01060 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12149 A11 2.15106 0.00000 -0.00000 0.00001 0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 0.00000 -0.00000 0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 0.00000 0.00001 1.94261 A16 1.90246 0.00000 -0.00000 0.00000 0.00000 1.90246 A17 1.86659 0.00000 0.00000 0.00000 0.00001 1.86660 A18 1.93480 0.00000 -0.00000 0.00000 -0.00000 1.93480 A19 1.91787 -0.00000 0.00000 -0.00001 -0.00001 1.91786 A20 1.89775 -0.00000 0.00000 -0.00001 -0.00000 1.89774 A21 1.91668 -0.00000 0.00000 0.00000 0.00000 1.91668 A22 1.93028 0.00000 -0.00000 0.00001 0.00001 1.93029 A23 1.87358 -0.00000 -0.00000 -0.00000 -0.00000 1.87358 A24 1.91034 0.00000 -0.00000 0.00001 0.00000 1.91034 A25 1.90223 0.00000 0.00000 -0.00000 0.00000 1.90223 A26 1.93028 -0.00000 0.00000 -0.00002 -0.00001 1.93027 A27 1.93980 -0.00000 0.00000 -0.00000 0.00000 1.93980 A28 1.91414 0.00000 0.00000 0.00001 0.00001 1.91415 A29 1.89004 -0.00000 -0.00000 0.00000 -0.00000 1.89004 A30 1.91403 -0.00000 -0.00000 -0.00001 -0.00001 1.91403 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 -0.00000 0.00000 0.00000 1.89586 A33 1.92149 -0.00000 -0.00000 -0.00000 -0.00001 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 -0.00000 0.00000 1.92832 A36 1.89760 0.00000 -0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 -0.00000 0.00000 -0.00000 1.89458 A38 1.89236 0.00000 -0.00000 0.00000 0.00000 1.89236 A39 1.98206 -0.00000 -0.00000 0.00000 0.00000 1.98206 A40 2.15597 0.00000 -0.00000 0.00001 0.00001 2.15598 A41 2.14516 -0.00000 0.00000 -0.00001 -0.00001 2.14515 A42 1.92651 0.00000 0.00000 -0.00000 0.00000 1.92651 A43 2.10810 -0.00000 -0.00001 -0.00000 -0.00001 2.10809 A44 2.24828 0.00000 0.00000 0.00001 0.00001 2.24829 A45 1.99045 0.00000 -0.00001 0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20894 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 -0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 0.00000 2.09795 A53 2.07812 -0.00000 -0.00001 0.00000 -0.00001 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 0.00000 2.08857 A55 2.10145 0.00000 -0.00000 0.00000 -0.00000 2.10145 A56 2.09313 0.00000 -0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 -0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 -0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 -0.00000 -0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09340 -0.00000 -0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 0.00000 -0.00000 0.00000 0.00000 2.10018 A67 2.13669 -0.00000 0.00000 -0.00000 -0.00000 2.13669 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 -0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 -0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 -0.00000 0.00000 0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 0.00000 2.13579 A75 2.06322 0.00000 -0.00000 0.00000 -0.00000 2.06321 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11944 0.00000 -0.00000 0.00000 0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 -0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 -0.00000 -0.00000 -0.00000 2.08158 A81 2.08323 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 -0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 -0.00000 0.00000 0.00000 2.14551 A84 3.14160 0.00000 0.00000 0.00000 0.00001 3.14161 A85 3.14196 0.00000 -0.00000 0.00002 0.00002 3.14198 D1 0.00076 0.00000 -0.00000 0.00001 0.00001 0.00076 D2 3.14052 0.00000 -0.00002 0.00003 0.00002 3.14054 D3 0.00745 -0.00000 -0.00000 -0.00001 -0.00001 0.00744 D4 -3.10990 -0.00000 -0.00000 -0.00001 -0.00001 -3.10991 D5 1.28545 0.00000 0.00001 0.00002 0.00003 1.28547 D6 -0.82476 -0.00000 0.00002 -0.00000 0.00002 -0.82475 D7 -2.93205 0.00000 0.00001 0.00001 0.00003 -2.93202 D8 0.00845 -0.00000 0.00001 -0.00006 -0.00005 0.00840 D9 3.06147 -0.00000 -0.00001 -0.00002 -0.00003 3.06144 D10 -0.00996 0.00000 -0.00001 0.00001 0.00000 -0.00996 D11 3.13995 0.00000 -0.00000 0.00002 0.00002 3.13997 D12 -3.05393 -0.00000 0.00002 -0.00003 -0.00002 -3.05395 D13 0.09598 -0.00000 0.00002 -0.00002 -0.00000 0.09598 D14 -1.55333 -0.00000 0.00003 -0.00002 0.00002 -1.55332 D15 2.59046 -0.00000 0.00004 -0.00002 0.00001 2.59048 D16 0.54164 -0.00000 0.00004 -0.00002 0.00002 0.54165 D17 1.48099 0.00000 0.00001 0.00003 0.00004 1.48102 D18 -0.65840 0.00000 0.00001 0.00002 0.00003 -0.65837 D19 -2.70723 0.00000 0.00001 0.00002 0.00004 -2.70720 D20 -0.00452 0.00000 -0.00002 0.00009 0.00008 -0.00445 D21 3.12921 -0.00000 -0.00000 -0.00000 -0.00000 3.12920 D22 -0.00116 -0.00000 0.00001 -0.00009 -0.00007 -0.00123 D23 -3.13474 0.00000 -0.00000 0.00001 0.00001 -3.13473 D24 0.00659 0.00000 -0.00000 0.00004 0.00004 0.00663 D25 3.13945 0.00000 -0.00001 0.00003 0.00003 3.13948 D26 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13459 -0.00000 0.00002 -0.00003 -0.00001 3.13458 D28 0.01493 0.00000 -0.00000 -0.00000 -0.00001 0.01492 D29 -3.13813 0.00000 -0.00000 0.00000 -0.00000 -3.13813 D30 0.94592 -0.00000 0.00000 0.00002 0.00002 0.94594 D31 3.06810 0.00000 -0.00000 0.00004 0.00004 3.06814 D32 -1.10197 -0.00000 0.00000 0.00002 0.00002 -1.10195 D33 3.06656 -0.00000 -0.00000 0.00003 0.00002 3.06659 D34 -1.09444 0.00000 -0.00001 0.00005 0.00004 -1.09440 D35 1.01867 -0.00000 -0.00000 0.00003 0.00003 1.01870 D36 -1.11844 -0.00000 -0.00000 0.00002 0.00001 -1.11843 D37 1.00374 0.00000 -0.00001 0.00004 0.00003 1.00377 D38 3.11685 -0.00000 -0.00000 0.00002 0.00002 3.11687 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 -0.00000 0.00001 0.00001 -3.13854 D42 3.12833 -0.00000 0.00000 -0.00001 -0.00001 3.12832 D43 -1.03552 -0.00000 0.00000 -0.00001 -0.00001 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00001 -0.00001 1.03067 D45 1.03230 0.00000 -0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 -0.00000 -0.00000 -0.00001 -3.13155 D47 -1.06535 0.00000 -0.00000 0.00000 0.00000 -1.06535 D48 -0.03439 0.00000 -0.00000 0.00003 0.00003 -0.03437 D49 -3.13698 0.00000 0.00000 0.00002 0.00002 -3.13696 D50 2.04062 0.00000 -0.00000 0.00003 0.00003 2.04065 D51 -1.06197 -0.00000 0.00000 0.00002 0.00002 -1.06194 D52 -2.14168 -0.00000 -0.00000 0.00002 0.00002 -2.14166 D53 1.03892 -0.00000 0.00000 0.00001 0.00001 1.03893 D54 1.00611 0.00000 -0.00001 -0.00002 -0.00002 1.00608 D55 3.10254 0.00000 -0.00001 -0.00002 -0.00003 3.10252 D56 -1.08633 0.00000 -0.00001 -0.00002 -0.00002 -1.08635 D57 -1.11329 -0.00000 -0.00001 -0.00002 -0.00003 -1.11332 D58 0.98314 -0.00000 -0.00001 -0.00002 -0.00003 0.98311 D59 3.07745 -0.00000 -0.00001 -0.00002 -0.00003 3.07743 D60 3.09231 -0.00000 -0.00001 -0.00002 -0.00003 3.09228 D61 -1.09444 -0.00000 -0.00001 -0.00002 -0.00003 -1.09447 D62 0.99987 0.00000 -0.00001 -0.00002 -0.00002 0.99985 D63 2.33836 0.00000 -0.00001 -0.00002 -0.00003 2.33834 D64 -0.80523 0.00000 -0.00003 0.00001 -0.00002 -0.80524 D65 -1.81007 0.00000 -0.00001 -0.00002 -0.00002 -1.81010 D66 1.32952 0.00000 -0.00003 0.00001 -0.00001 1.32951 D67 0.27578 -0.00000 -0.00001 -0.00002 -0.00003 0.27575 D68 -2.86781 -0.00000 -0.00003 0.00001 -0.00002 -2.86783 D69 -0.01405 0.00000 0.00000 0.00001 0.00001 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10081 0.00000 0.00001 0.00001 0.00001 3.10082 D72 -0.02835 0.00000 0.00000 0.00000 0.00001 -0.02835 D73 2.85462 0.00000 0.00008 0.00002 0.00011 2.85473 D74 -0.28482 0.00000 0.00008 0.00002 0.00010 -0.28472 D75 -0.30000 0.00000 0.00009 0.00003 0.00012 -0.29989 D76 2.84374 0.00000 0.00009 0.00002 0.00011 2.84385 D77 3.13310 -0.00000 0.00000 -0.00001 -0.00000 3.13310 D78 -0.02812 -0.00000 0.00001 -0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00001 -0.00000 0.00000 -0.01063 D80 3.11134 -0.00000 0.00001 -0.00000 0.00001 3.11134 D81 -3.13648 0.00000 -0.00000 0.00001 0.00000 -3.13648 D82 -0.00384 0.00000 -0.00001 0.00001 -0.00000 -0.00384 D83 0.00721 0.00000 -0.00000 0.00000 -0.00000 0.00721 D84 3.13986 -0.00000 -0.00001 0.00000 -0.00001 3.13985 D85 0.00685 0.00000 -0.00000 0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 -0.00001 -0.00000 -0.00001 -3.11534 D88 0.01627 -0.00000 -0.00000 0.00000 -0.00000 0.01627 D89 3.13826 -0.00000 0.00000 0.00000 0.00000 3.13826 D90 0.00043 -0.00000 -0.00000 0.00000 0.00000 0.00043 D91 0.00660 -0.00000 -0.00000 0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 -0.00000 0.00000 -0.00000 -3.13123 D93 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00390 -0.00000 0.00000 -0.00000 -0.00000 0.00390 D95 -0.00379 0.00000 0.00000 -0.00000 0.00000 -0.00379 D96 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D97 -0.00009 -0.00000 0.00000 -0.00000 0.00000 -0.00009 D98 -3.13268 0.00000 0.00000 -0.00000 0.00000 -3.13268 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00496 0.00000 0.00000 0.00000 0.00001 0.00497 D101 -3.10355 -0.00000 0.00000 -0.00001 -0.00000 -3.10355 D102 0.03257 -0.00000 0.00000 -0.00001 -0.00001 0.03256 D103 0.00102 -0.00000 -0.00000 0.00000 0.00000 0.00102 D104 3.13714 -0.00000 -0.00000 -0.00000 -0.00000 3.13714 D105 -0.02766 0.00000 -0.00000 0.00001 0.00001 -0.02765 D106 3.10247 0.00000 -0.00000 0.00001 0.00000 3.10248 D107 -3.13139 0.00000 0.00000 0.00000 0.00001 -3.13139 D108 -0.00126 -0.00000 0.00000 -0.00001 -0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 D111 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 0.00000 -0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 -0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 -0.00000 -0.00000 0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 0.00000 -0.00000 -0.00000 -0.00000 3.13074 D122 0.00044 0.00000 -0.00000 0.00000 0.00000 0.00044 D123 -0.00977 -0.00000 -0.00000 -0.00000 -0.00000 -0.00978 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 0.000414 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-6.920484D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995294 7.984973 6.706996 2 9 0 -2.013269 10.796928 2.824083 3 9 0 2.465057 9.474968 0.055381 4 8 0 1.049335 8.394167 4.508629 5 7 0 1.082607 11.161254 5.094727 6 7 0 2.109823 10.877104 5.921961 7 7 0 2.698273 12.493223 4.451720 8 7 0 -0.529515 7.361452 6.476904 9 7 0 3.814750 4.262570 11.911957 10 6 0 3.050885 11.702664 5.498283 11 6 0 1.451378 12.117225 4.223924 12 6 0 -0.144359 10.404373 5.144976 13 6 0 -0.083839 9.167750 4.205472 14 6 0 -1.387572 8.322374 4.373123 15 6 0 -1.376808 7.100097 3.447921 16 6 0 -1.519757 7.874598 5.800603 17 6 0 -2.201350 7.297027 8.062446 18 6 0 -0.888215 7.035637 7.764943 19 6 0 3.015756 4.734986 11.210626 20 6 0 0.111601 6.450099 8.664305 21 6 0 -0.089885 6.416744 10.052586 22 6 0 0.857174 5.851951 10.892021 23 6 0 2.034213 5.314818 10.349160 24 6 0 2.251402 5.349774 8.964331 25 6 0 1.294751 5.913884 8.134121 26 6 0 0.063571 9.644266 2.769431 27 6 0 1.204437 9.322842 2.034241 28 6 0 1.351690 9.799518 0.739558 29 6 0 0.395618 10.598748 0.128793 30 6 0 -0.747979 10.925734 0.851694 31 6 0 -0.893006 10.448022 2.145205 32 1 0 4.024842 11.739319 5.967424 33 1 0 0.788494 12.504088 3.463164 34 1 0 0.848960 7.941018 5.352918 35 1 0 -2.242263 8.957256 4.125857 36 1 0 -2.739487 7.104863 8.980150 37 1 0 -0.985542 6.851472 10.484971 38 1 0 0.697437 5.831504 11.965109 39 1 0 3.163135 4.933066 8.548612 40 1 0 1.454015 5.936037 7.061411 41 1 0 1.973122 8.705254 2.482077 42 1 0 0.545022 10.954456 -0.884927 43 1 0 -1.528227 11.547345 0.425281 44 1 0 -0.975357 11.056824 4.874917 45 1 0 -0.275498 10.079370 6.178269 46 1 0 -0.498797 6.482901 3.651685 47 1 0 -2.274122 6.495429 3.601916 48 1 0 -1.346564 7.413045 2.401008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893719 0.000000 3 F 8.733814 5.428508 0.000000 4 O 4.621610 4.241521 4.796229 0.000000 5 N 5.414559 3.856554 5.490877 2.828673 0.000000 6 N 5.919706 5.157826 6.042262 3.047478 1.349159 7 N 7.604426 5.265477 5.337794 4.418654 2.190428 8 N 2.553779 5.229448 7.393941 2.726421 4.352912 9 N 9.344763 12.619552 13.021872 8.917784 10.076263 10 C 7.199895 5.798048 5.910245 3.991462 2.080889 11 C 6.558509 3.963145 5.038434 3.755510 1.344682 12 C 4.052312 3.005573 5.794551 2.422968 1.442512 13 C 4.016609 2.878395 4.880012 1.405140 2.474960 14 C 2.854045 2.985706 5.900350 2.441728 3.831676 15 C 3.744873 3.802738 5.648829 2.947182 5.025304 16 C 1.735207 4.200386 7.172691 2.922222 4.251196 17 C 1.714894 6.302788 9.520078 4.939665 5.875711 18 C 2.541706 6.310717 8.753977 4.025330 5.294800 19 C 8.183998 11.505318 12.133020 7.884997 9.079549 20 C 3.979911 7.584075 9.423490 4.682776 5.989969 21 C 4.700395 8.668142 10.762183 5.995289 6.961716 22 C 6.075008 9.888573 11.538818 6.873681 7.864359 23 C 6.759513 10.151967 11.111001 6.675640 7.918045 24 C 6.290282 9.249949 9.819993 5.528704 7.079069 25 C 4.972985 7.936223 8.906008 4.399571 6.067769 26 C 5.254934 2.375895 3.627929 2.357815 2.957480 27 C 6.423572 3.626350 2.351211 2.647469 3.572278 28 C 7.602576 4.082036 1.346483 4.033897 4.571020 29 C 7.848749 3.620304 2.356024 4.946766 5.044687 30 C 6.926981 2.346885 3.614200 4.797119 4.627077 31 C 5.594298 1.355581 4.073179 3.684669 3.620970 32 H 7.995273 6.872225 6.520158 4.708691 3.122901 33 H 6.727696 3.342558 4.857923 4.248822 2.133472 34 H 4.075997 4.769023 5.747058 0.978937 3.239008 35 H 2.859138 2.265271 6.244651 3.361279 4.105006 36 H 2.450971 7.214978 10.599820 6.000998 6.794058 37 H 4.426852 8.678252 11.294499 6.499023 7.204595 38 H 6.776536 10.749964 12.579385 7.892412 8.703835 39 H 7.115612 9.692795 9.656664 5.724407 7.419451 40 H 4.911222 7.321563 7.913956 3.566913 5.595417 41 H 6.561547 4.514796 2.592935 2.248793 3.694711 42 H 8.887574 4.508483 2.599923 5.991649 6.007330 43 H 7.369038 2.559812 4.514188 5.767156 5.363697 44 H 4.107667 2.313164 6.129163 3.365010 2.072303 45 H 3.473232 3.845166 6.735406 2.717129 2.046702 46 H 4.221806 4.646438 5.538077 2.604612 5.144920 47 H 3.518573 4.379037 6.626868 3.933535 5.938522 48 H 4.646176 3.474788 4.927672 3.338413 5.215943 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431013 6.391796 0.000000 9 N 9.085091 11.164466 7.616791 0.000000 10 C 1.321609 1.358165 5.711662 9.852599 0.000000 11 C 2.203356 1.322124 5.622920 11.242196 2.086689 12 C 2.430744 3.595060 3.343911 9.959333 3.466982 13 C 3.268085 4.342759 2.936109 9.932255 4.233632 14 C 4.599709 5.839203 2.466886 10.018991 5.691419 15 C 5.704669 6.833718 3.156096 10.326845 6.707612 16 C 4.712072 6.398669 1.304331 8.879885 5.969611 17 C 5.998737 8.002756 2.305022 7.760162 7.319190 18 C 5.209768 7.322949 1.376178 6.856056 6.514245 19 C 8.155753 10.294360 6.471120 1.163371 9.010030 20 C 5.577788 7.807439 2.454857 5.389419 6.800921 21 C 6.464951 8.721647 3.724413 4.831552 7.651606 22 C 7.177938 9.432583 4.867727 3.509082 8.254431 23 C 7.109489 9.313983 5.075015 2.592272 8.085122 24 C 6.310898 8.461218 4.238825 3.509212 7.280925 25 C 5.494684 7.669267 2.858281 4.832109 6.598608 26 C 3.955437 4.229457 4.394126 11.252545 4.539568 27 C 4.283669 4.257589 5.156636 11.401288 4.590480 28 C 5.347266 4.780113 6.511546 12.710112 5.399508 29 C 6.047874 5.251567 7.185713 13.808714 6.091018 30 C 5.820396 5.224353 6.662944 13.694732 6.051923 31 C 4.844066 4.732879 5.331290 12.482476 5.326493 32 H 2.100662 2.150701 6.337781 9.554234 1.081679 33 H 3.230893 2.150492 6.104628 12.184537 3.146808 34 H 3.245641 4.995467 1.870677 8.083804 4.361145 35 H 5.084531 6.084254 3.317757 10.924780 6.118679 36 H 6.862808 8.894399 3.349038 7.722185 8.172611 37 H 6.827010 9.044333 4.066036 5.637509 8.043250 38 H 7.998284 10.238792 5.828083 3.490274 9.045942 39 H 6.583339 8.611423 4.881055 3.490882 7.425939 40 H 5.112981 7.166265 2.511544 5.648128 6.184444 41 H 4.070433 4.330595 4.901799 10.585446 4.386746 42 H 6.984863 5.956852 8.262013 14.806508 6.898154 43 H 6.625566 5.913560 7.425716 14.613660 6.835769 44 H 3.262965 3.967102 4.052272 10.891600 4.125084 45 H 2.528207 4.201306 2.746049 9.134575 3.763282 46 H 5.591787 6.854582 2.958827 9.579596 6.576937 47 H 6.618207 7.837118 3.472637 10.541195 7.685519 48 H 6.028551 6.809870 4.157302 11.270440 6.879789 11 12 13 14 15 11 C 0.000000 12 C 2.515666 0.000000 13 C 3.325152 1.554209 0.000000 14 C 4.741602 2.544810 1.562846 0.000000 15 C 5.811401 3.913714 2.553593 1.532995 0.000000 16 C 5.414189 2.953190 2.505702 1.501890 2.481007 17 C 7.163168 4.732699 4.781182 3.914674 4.691747 18 C 6.620803 4.331966 4.226435 3.661897 4.345061 19 C 10.283906 8.883715 8.850371 8.888762 9.227565 20 C 7.323135 5.299762 5.225420 4.916013 5.463380 21 C 8.297245 6.323669 6.461951 6.129578 6.763486 22 C 9.168983 7.399739 7.522630 7.323791 7.871669 23 C 9.172292 7.598241 7.554874 7.514454 7.902491 24 C 8.301197 6.773190 6.532765 6.569450 6.830689 25 C 7.334549 5.583056 5.284168 5.209682 5.523115 26 C 3.187018 2.502840 1.520202 2.534767 3.001306 27 C 3.558689 3.558881 2.529418 3.631779 3.688077 28 C 4.185990 4.691665 3.804266 4.784173 4.697531 29 C 4.493385 5.048906 4.347063 5.135756 5.137963 30 C 4.198661 4.366743 3.844402 4.425724 4.665975 31 C 3.550133 3.092087 2.557059 3.118749 3.624877 32 H 3.131345 4.454295 5.157393 6.596328 7.553019 33 H 1.080664 2.847369 3.527483 4.801044 5.821673 34 H 4.367864 2.664214 1.921358 2.471337 3.047983 35 H 4.861893 2.744804 2.170124 1.093028 2.158158 36 H 8.081386 5.685949 5.839992 4.953252 5.697585 37 H 8.536242 6.468867 6.753541 6.299196 7.052303 38 H 10.000232 8.254330 8.482505 8.257721 8.857444 39 H 8.558340 7.242890 6.880280 7.044931 7.164088 40 H 6.801355 5.117964 4.578794 4.582152 4.735600 41 H 3.866238 3.802862 2.723065 3.875167 3.838152 42 H 5.317318 6.094060 5.431386 6.189496 6.109262 43 H 4.861327 5.049455 4.694526 5.099576 5.379339 44 H 2.727138 1.090497 2.193527 2.810504 4.225300 45 H 3.309746 1.091109 2.181676 2.753597 4.188525 46 H 5.989678 4.211115 2.772595 2.166577 1.092407 47 H 6.772801 4.711345 3.507552 2.172202 1.092937 48 H 5.768952 4.233521 2.815947 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371553 0.000000 19 C 7.726344 6.610090 5.692690 0.000000 20 C 3.590448 2.535599 1.466745 4.226048 0.000000 21 C 4.716909 3.032134 2.500735 3.716769 1.403222 22 C 5.971887 4.410137 3.771752 2.451244 2.424124 23 C 6.314471 5.205593 4.263799 1.428901 2.797147 24 C 5.532228 4.942893 3.760035 2.451131 2.424763 25 C 4.148633 3.760445 2.481928 3.717061 1.403020 26 C 3.850540 6.217347 5.715416 10.201480 6.704816 27 C 4.868688 7.214054 6.515477 10.418030 7.307852 28 C 6.129005 8.515353 7.874785 11.749973 8.692413 29 C 6.577164 8.977108 8.523777 12.808429 9.494574 30 C 5.864877 8.202119 7.933822 12.641145 9.044727 31 C 4.514118 6.830394 6.574636 11.406097 7.713060 32 H 6.760657 7.930230 7.035185 8.807390 7.110730 33 H 5.676603 7.563468 7.156857 11.195660 8.010046 34 H 2.411566 4.130455 3.107307 7.020427 3.705648 35 H 2.121069 4.272560 4.332321 9.781016 5.694209 36 H 3.491383 1.081063 2.215565 6.611669 2.942308 37 H 4.824466 2.746877 2.727993 4.584373 2.163249 38 H 6.862311 5.077549 4.648185 2.673238 3.408983 39 H 6.175244 5.882378 4.631240 2.673438 3.409785 40 H 3.767091 4.026917 2.681440 4.593206 2.153046 41 H 4.889049 7.109841 6.235666 9.645604 6.838928 42 H 7.644943 10.048623 9.603726 13.823485 10.567163 43 H 6.510240 8.766104 8.639198 13.541775 9.826112 44 H 3.358546 5.079318 4.952755 9.799787 6.063238 45 H 2.559654 3.873043 3.486726 8.044837 4.416087 46 H 2.756271 4.797531 4.168460 8.517328 5.049755 47 H 2.702850 4.532570 4.420787 9.432626 5.596563 48 H 3.435153 5.726780 5.396695 10.188779 6.502493 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411221 1.403079 0.000000 24 C 2.793626 2.431469 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386596 0.000000 26 C 7.967735 8.999330 8.948734 7.848952 6.649170 27 C 8.626386 9.519871 9.267721 8.056522 6.988397 28 C 10.012681 10.904143 10.626514 9.394498 8.353499 29 C 10.779914 11.772519 11.621567 10.443294 9.318888 30 C 10.267449 11.363449 11.376504 10.290894 9.073320 31 C 8.911952 10.034630 10.110552 9.076338 7.823797 32 H 7.870791 8.303427 8.027231 7.276869 6.788496 33 H 9.013756 9.972140 10.032664 9.142600 8.093511 34 H 5.029088 5.919961 5.767511 4.660868 3.470316 35 H 6.798018 8.064143 8.383620 7.524478 6.151321 36 H 2.940071 4.261574 5.278888 5.290516 4.290603 37 H 1.085425 2.135494 3.390969 3.878820 3.406656 38 H 2.149448 1.085104 2.159913 3.413435 3.878149 39 H 3.878837 3.413704 2.159206 1.085231 2.150504 40 H 3.400270 3.877739 3.395855 2.144908 1.084695 41 H 8.173487 8.950633 8.566783 7.304540 6.340153 42 H 11.858463 12.838594 12.658116 11.460021 10.359184 43 H 11.003495 12.152378 12.248213 11.207624 9.956470 44 H 7.008757 8.164216 8.485015 7.726946 6.498126 45 H 5.334756 6.432222 6.740330 6.042883 4.862336 46 H 6.414291 7.393188 7.255117 6.088660 4.861361 47 H 6.810891 7.960196 8.092026 7.109739 5.797925 48 H 7.817833 8.910151 8.888494 7.763998 6.487883 26 27 28 29 30 26 C 0.000000 27 C 1.394774 0.000000 28 C 2.409095 1.387482 0.000000 29 C 2.827412 2.431637 1.387760 0.000000 30 C 2.445095 2.789195 2.385278 1.391876 0.000000 31 C 1.396682 2.382773 2.726731 2.397746 1.386511 32 H 5.505277 5.409619 6.183781 6.968629 7.043610 33 H 3.030735 3.512143 3.879422 3.860402 3.416390 34 H 3.192537 3.612398 4.998985 5.878821 5.632030 35 H 2.762018 4.048241 5.009284 5.062552 4.102187 36 H 7.271776 8.289730 9.586774 10.019113 9.199835 37 H 8.272236 9.072955 10.446373 11.099554 10.462126 38 H 9.974940 10.538910 11.924184 12.763859 12.310500 39 H 8.074753 8.095904 9.377900 10.519148 10.509588 40 H 5.839983 6.066728 7.409641 8.421537 8.264772 41 H 2.147255 1.082981 2.149410 3.407607 3.872089 42 H 3.911870 3.408597 2.150244 1.084655 2.165301 43 H 3.413292 3.873579 3.383429 2.165391 1.084903 44 H 2.740029 3.978396 4.908886 4.961361 4.031775 45 H 3.453181 4.464920 5.683804 6.108708 5.414053 46 H 3.329994 3.685431 4.785889 5.490987 5.257453 47 H 4.009117 4.748921 5.679490 6.002276 5.433272 48 H 2.665063 3.207717 3.966893 4.283323 3.885571 31 32 33 34 35 31 C 0.000000 32 H 6.360978 0.000000 33 H 2.965107 4.162949 0.000000 34 H 4.428198 4.989082 4.939274 0.000000 35 H 2.822386 7.099849 4.712183 3.477653 0.000000 36 H 7.829603 8.735608 8.487368 5.170388 5.219458 37 H 9.082700 8.330860 9.187222 5.557920 6.815570 38 H 10.966871 9.052410 10.808087 6.942196 8.936779 39 H 9.373934 7.330086 9.424494 4.961416 8.060595 40 H 7.073585 6.440811 7.518617 2.702775 5.604258 41 H 3.371262 5.055962 4.098416 3.176401 4.531554 42 H 3.392064 7.725275 4.622394 6.934255 6.071715 43 H 2.137792 7.847852 3.938436 6.552726 4.573038 44 H 2.797990 5.163465 2.683056 3.642096 2.564045 45 H 4.096685 4.614414 3.792510 2.553068 3.056091 46 H 4.259937 7.311354 6.160142 2.614718 3.063812 47 H 4.433112 8.530590 6.745580 3.861266 2.517165 48 H 3.079324 7.764533 5.621865 3.716565 2.482331 36 37 38 39 40 36 H 0.000000 37 H 2.324869 0.000000 38 H 4.726930 2.462430 0.000000 39 H 6.304274 4.963999 4.308051 0.000000 40 H 4.757434 4.302351 4.962821 2.477661 0.000000 41 H 8.185040 8.731352 9.990681 7.242125 5.376647 42 H 11.087250 12.184075 13.834424 11.493621 9.442198 43 H 9.715378 11.114994 13.068743 11.478069 9.187969 44 H 5.965156 7.011262 8.965101 8.253700 6.074955 45 H 4.771736 5.428735 7.244203 6.627757 4.575846 46 H 5.813783 6.860508 8.424270 6.308061 3.967212 47 H 5.432622 7.011680 8.900223 7.514955 5.116643 48 H 6.732037 8.111484 9.907131 8.017526 5.634196 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523197 0.000000 44 H 4.466441 5.958005 4.510602 0.000000 45 H 4.539418 7.164340 6.068043 1.773118 0.000000 46 H 3.523807 6.454860 6.092454 4.758590 4.400918 47 H 4.916955 6.925479 6.014086 4.910565 4.845279 48 H 3.563241 5.188165 4.585731 4.419858 4.745964 46 47 48 46 H 0.000000 47 H 1.776066 0.000000 48 H 1.774280 1.773292 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326837 0.0737409 0.0661750 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8444951621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7900865259 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000121 -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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1398 189. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2423 2166. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 A.U. after 5 cycles NFock= 5 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 0.000000357 -0.000002806 -0.000002009 2 9 -0.000001898 -0.000001538 -0.000000349 3 9 0.000000642 0.000002904 0.000002319 4 8 -0.000000042 0.000001032 0.000001949 5 7 -0.000000942 -0.000001476 0.000001661 6 7 -0.000002753 -0.000002562 -0.000001167 7 7 -0.000002241 -0.000001515 -0.000001158 8 7 0.000002507 -0.000002155 0.000000096 9 7 0.000000885 0.000001416 0.000002110 10 6 -0.000005305 0.000007797 0.000004592 11 6 -0.000001818 0.000004400 0.000001398 12 6 -0.000000673 0.000002582 0.000001540 13 6 0.000000806 -0.000002238 0.000001178 14 6 0.000001031 -0.000000234 -0.000001688 15 6 0.000001776 -0.000002628 -0.000002259 16 6 -0.000002405 -0.000001156 -0.000001022 17 6 0.000000568 -0.000003385 -0.000000517 18 6 -0.000000984 -0.000000551 -0.000001482 19 6 -0.000001215 0.000002550 -0.000000454 20 6 -0.000000144 -0.000000487 -0.000001075 21 6 -0.000000392 -0.000001371 0.000000809 22 6 -0.000002294 0.000000406 0.000000378 23 6 0.000001667 -0.000000111 0.000000360 24 6 0.000000956 0.000000992 0.000000571 25 6 0.000000925 0.000000547 -0.000000146 26 6 0.000001235 0.000000901 -0.000000558 27 6 0.000000140 0.000001212 0.000001030 28 6 0.000003966 0.000001219 -0.000001910 29 6 0.000000296 0.000000635 0.000001369 30 6 -0.000000290 -0.000000075 -0.000000054 31 6 0.000002201 -0.000000624 -0.000001934 32 1 -0.000003306 0.000002582 0.000002600 33 1 -0.000002299 0.000000241 0.000000715 34 1 0.000000658 0.000001589 -0.000001321 35 1 0.000000571 -0.000002285 -0.000001341 36 1 -0.000001157 -0.000002982 -0.000002079 37 1 -0.000001197 -0.000001847 -0.000001082 38 1 -0.000001214 -0.000000604 -0.000000226 39 1 0.000001456 0.000002025 0.000000897 40 1 0.000001418 0.000000696 0.000000346 41 1 0.000001538 0.000001822 0.000001124 42 1 0.000001594 0.000001063 0.000000231 43 1 0.000000267 -0.000000874 -0.000000503 44 1 -0.000001483 -0.000001557 0.000000552 45 1 -0.000001882 -0.000000950 -0.000000462 46 1 0.000002861 -0.000000304 -0.000000673 47 1 0.000003002 -0.000001463 -0.000001479 48 1 0.000002611 -0.000000833 -0.000000877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007797 RMS 0.000001801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002910 RMS 0.000000590 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= -4.89D-10 DEPred=-6.92D-10 R= 7.07D-01 Trust test= 7.07D-01 RLast= 3.05D-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 --- 0.00191 0.00314 0.00360 0.00451 0.00820 Eigenvalues --- 0.00955 0.01141 0.01378 0.01615 0.01648 Eigenvalues --- 0.01805 0.01885 0.02047 0.02064 0.02124 Eigenvalues --- 0.02132 0.02149 0.02168 0.02171 0.02180 Eigenvalues --- 0.02191 0.02202 0.02204 0.02217 0.02224 Eigenvalues --- 0.02228 0.02242 0.02245 0.02280 0.02347 Eigenvalues --- 0.02448 0.02481 0.02528 0.03164 0.04457 Eigenvalues --- 0.04767 0.04869 0.04980 0.05412 0.05556 Eigenvalues --- 0.05624 0.05645 0.06023 0.06367 0.06721 Eigenvalues --- 0.07030 0.08402 0.08531 0.09424 0.12472 Eigenvalues --- 0.14756 0.15683 0.15885 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16007 0.16020 Eigenvalues --- 0.16033 0.16094 0.16186 0.16761 0.17766 Eigenvalues --- 0.18985 0.19644 0.20512 0.22029 0.22401 Eigenvalues --- 0.22782 0.23088 0.23423 0.23520 0.23831 Eigenvalues --- 0.24096 0.24645 0.24892 0.24960 0.25009 Eigenvalues --- 0.25023 0.25189 0.25487 0.25844 0.26508 Eigenvalues --- 0.27482 0.28743 0.29364 0.30149 0.30486 Eigenvalues --- 0.31578 0.33216 0.34429 0.34464 0.34548 Eigenvalues --- 0.34628 0.34708 0.34873 0.34995 0.35289 Eigenvalues --- 0.35361 0.35391 0.35417 0.35431 0.35455 Eigenvalues --- 0.35652 0.35888 0.35915 0.36418 0.36719 Eigenvalues --- 0.40450 0.41100 0.41670 0.42207 0.42384 Eigenvalues --- 0.43191 0.43571 0.45344 0.45809 0.46362 Eigenvalues --- 0.46629 0.46819 0.47086 0.47187 0.47322 Eigenvalues --- 0.47754 0.47853 0.49266 0.49892 0.52342 Eigenvalues --- 0.53214 0.54105 0.55353 0.56137 0.59865 Eigenvalues --- 0.64374 0.67445 1.26571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.71636944D-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= 1.91382157D-03 Quartic linear search produced a step of -0.24158. Iteration 1 RMS(Cart)= 0.00006386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27907 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 -0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 -0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 -0.00000 -0.00000 0.00000 -0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 -0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 -0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 -0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 -0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 -0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 -0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 -0.00000 0.00000 0.00000 2.19845 R16 2.04408 -0.00000 -0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 -0.00000 0.00000 0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87276 0.00000 -0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 -0.00000 0.00000 0.00000 2.89694 R24 2.83816 0.00000 -0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 0.00000 -0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 -0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 0.00000 -0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 -0.00000 0.00000 0.00000 2.65171 R34 2.65132 0.00000 -0.00000 0.00000 -0.00000 2.65132 R35 2.61887 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 -0.00000 0.00000 0.00000 2.65144 R38 2.05055 -0.00000 -0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 -0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 -0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 -0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85027 -0.00000 -0.00000 0.00001 0.00000 1.85027 A3 1.91558 0.00000 0.00000 0.00000 0.00000 1.91558 A4 2.11267 -0.00000 -0.00000 0.00000 0.00000 2.11267 A5 2.25086 -0.00000 0.00000 -0.00000 -0.00000 2.25086 A6 1.78648 -0.00000 -0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 -0.00000 -0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 -0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 -0.00000 0.00000 2.01060 A10 2.12149 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 -0.00000 0.00000 0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 -0.00000 0.00000 0.00000 2.14381 A14 2.21178 0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94261 -0.00000 -0.00000 -0.00000 -0.00000 1.94260 A16 1.90246 0.00000 -0.00000 0.00000 0.00000 1.90246 A17 1.86660 0.00000 -0.00000 0.00001 0.00001 1.86660 A18 1.93480 0.00000 0.00000 0.00000 0.00000 1.93480 A19 1.91786 0.00000 0.00000 -0.00000 -0.00000 1.91786 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91668 -0.00000 -0.00000 -0.00000 -0.00000 1.91668 A22 1.93029 0.00000 -0.00000 0.00001 0.00001 1.93030 A23 1.87358 0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91034 0.00000 -0.00000 0.00000 0.00000 1.91035 A25 1.90223 -0.00000 -0.00000 0.00000 -0.00000 1.90223 A26 1.93027 -0.00000 0.00000 -0.00001 -0.00001 1.93026 A27 1.93980 -0.00000 -0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 -0.00000 0.00001 0.00001 1.91416 A29 1.89004 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00001 -0.00000 1.91402 A31 1.90930 -0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 -0.00000 0.00000 0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 -0.00000 -0.00000 -0.00000 1.92870 A35 1.92832 -0.00000 -0.00000 -0.00000 -0.00000 1.92832 A36 1.89760 0.00000 -0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 -0.00000 0.00000 1.89458 A38 1.89236 0.00000 -0.00000 0.00000 0.00000 1.89236 A39 1.98206 -0.00000 -0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 -0.00000 0.00001 0.00000 2.15598 A41 2.14515 -0.00000 0.00000 -0.00001 -0.00000 2.14514 A42 1.92651 -0.00000 -0.00000 0.00000 -0.00000 1.92651 A43 2.10809 -0.00000 0.00000 -0.00001 -0.00001 2.10808 A44 2.24829 0.00000 -0.00000 0.00001 0.00001 2.24829 A45 1.99045 0.00000 0.00000 -0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20894 -0.00000 -0.00000 0.00000 0.00000 2.20894 A48 2.11560 -0.00000 -0.00000 0.00000 0.00000 2.11560 A49 2.08943 -0.00000 -0.00000 0.00000 0.00000 2.08943 A50 2.07815 0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 -0.00000 0.00000 0.00000 2.10695 A52 2.09795 -0.00000 -0.00000 0.00000 0.00000 2.09795 A53 2.07812 0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 -0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 -0.00000 0.00000 -0.00000 2.09248 A58 2.09340 0.00000 -0.00000 0.00000 0.00000 2.09340 A59 2.09730 0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 -0.00000 -0.00000 0.00000 0.00000 2.08818 A61 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 -0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 -0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 0.00000 -0.00000 0.00000 0.00000 2.10018 A67 2.13669 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 -0.00000 -0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 -0.00000 -0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 -0.00000 0.00000 0.00000 2.07698 A74 2.13579 -0.00000 -0.00000 -0.00000 -0.00000 2.13579 A75 2.06321 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 -0.00000 0.00000 0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 -0.00000 0.00000 0.00000 2.11925 A80 2.08158 0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 -0.00000 -0.00000 0.00000 -0.00000 2.05440 A83 2.14551 0.00000 -0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 -0.00000 0.00000 0.00000 3.14161 A85 3.14198 0.00000 -0.00001 0.00002 0.00001 3.14199 D1 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 -0.00000 0.00001 0.00001 3.14055 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00001 -0.00000 -3.10991 D5 1.28547 0.00000 -0.00001 0.00002 0.00001 1.28549 D6 -0.82475 -0.00000 -0.00000 0.00001 0.00001 -0.82474 D7 -2.93202 -0.00000 -0.00001 0.00002 0.00001 -2.93201 D8 0.00840 0.00000 0.00001 0.00001 0.00002 0.00842 D9 3.06144 0.00000 0.00001 0.00002 0.00003 3.06147 D10 -0.00996 0.00000 -0.00000 0.00001 0.00001 -0.00995 D11 3.13997 -0.00000 -0.00000 -0.00001 -0.00001 3.13996 D12 -3.05395 0.00000 0.00000 -0.00000 -0.00000 -3.05395 D13 0.09598 -0.00000 0.00000 -0.00002 -0.00002 0.09596 D14 -1.55332 -0.00000 -0.00000 0.00000 0.00000 -1.55332 D15 2.59048 -0.00000 -0.00000 0.00000 0.00000 2.59048 D16 0.54165 -0.00000 -0.00000 0.00000 -0.00000 0.54165 D17 1.48102 -0.00000 -0.00001 0.00002 0.00001 1.48103 D18 -0.65837 -0.00000 -0.00001 0.00002 0.00001 -0.65836 D19 -2.70720 -0.00000 -0.00001 0.00001 0.00001 -2.70719 D20 -0.00445 -0.00000 -0.00002 -0.00003 -0.00005 -0.00449 D21 3.12920 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00123 0.00000 0.00002 0.00003 0.00005 -0.00118 D23 -3.13473 -0.00000 -0.00000 0.00000 0.00000 -3.13473 D24 0.00663 -0.00000 -0.00001 -0.00002 -0.00003 0.00660 D25 3.13948 -0.00000 -0.00001 -0.00000 -0.00001 3.13947 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 0.00000 0.00000 -0.00001 -0.00001 3.13456 D28 0.01492 0.00000 0.00000 -0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94594 0.00000 -0.00001 0.00005 0.00005 0.94598 D31 3.06814 0.00000 -0.00001 0.00006 0.00006 3.06819 D32 -1.10195 0.00000 -0.00001 0.00005 0.00005 -1.10190 D33 3.06659 -0.00000 -0.00001 0.00005 0.00005 3.06663 D34 -1.09440 0.00000 -0.00001 0.00007 0.00006 -1.09434 D35 1.01870 -0.00000 -0.00001 0.00005 0.00005 1.01875 D36 -1.11843 -0.00000 -0.00000 0.00005 0.00004 -1.11839 D37 1.00377 0.00000 -0.00001 0.00006 0.00005 1.00383 D38 3.11687 0.00000 -0.00000 0.00005 0.00004 3.11691 D39 -1.04089 -0.00000 -0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07844 D41 -3.13854 -0.00000 -0.00000 0.00000 0.00000 -3.13854 D42 3.12832 0.00000 0.00000 -0.00001 -0.00000 3.12831 D43 -1.03553 0.00000 0.00000 -0.00001 -0.00001 -1.03554 D44 1.03067 0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 0.00000 -0.00000 0.00000 0.00000 -1.06535 D48 -0.03437 0.00000 -0.00001 0.00002 0.00002 -0.03435 D49 -3.13696 0.00000 -0.00000 0.00001 0.00001 -3.13695 D50 2.04065 -0.00000 -0.00001 0.00002 0.00001 2.04066 D51 -1.06194 -0.00000 -0.00001 0.00001 0.00000 -1.06194 D52 -2.14166 0.00000 -0.00000 0.00002 0.00001 -2.14165 D53 1.03893 -0.00000 -0.00000 0.00000 0.00000 1.03893 D54 1.00608 0.00000 0.00001 -0.00003 -0.00002 1.00606 D55 3.10252 0.00000 0.00001 -0.00003 -0.00002 3.10250 D56 -1.08635 0.00000 0.00001 -0.00002 -0.00002 -1.08637 D57 -1.11332 -0.00000 0.00001 -0.00003 -0.00003 -1.11335 D58 0.98311 -0.00000 0.00001 -0.00003 -0.00003 0.98308 D59 3.07743 -0.00000 0.00001 -0.00003 -0.00002 3.07740 D60 3.09228 -0.00000 0.00001 -0.00003 -0.00002 3.09226 D61 -1.09447 0.00000 0.00001 -0.00003 -0.00002 -1.09449 D62 0.99985 -0.00000 0.00001 -0.00003 -0.00002 0.99983 D63 2.33834 -0.00000 0.00001 -0.00003 -0.00002 2.33831 D64 -0.80524 -0.00000 0.00000 -0.00001 -0.00001 -0.80525 D65 -1.81010 0.00000 0.00001 -0.00003 -0.00002 -1.81012 D66 1.32951 0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27575 -0.00000 0.00001 -0.00003 -0.00003 0.27572 D68 -2.86783 -0.00000 0.00000 -0.00002 -0.00001 -2.86785 D69 -0.01404 -0.00000 -0.00000 0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 -0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 -0.00000 -0.00000 0.00001 0.00000 3.10082 D72 -0.02835 0.00000 -0.00000 0.00001 0.00000 -0.02834 D73 2.85473 0.00000 -0.00003 0.00010 0.00007 2.85480 D74 -0.28472 0.00000 -0.00002 0.00009 0.00007 -0.28465 D75 -0.29989 0.00000 -0.00003 0.00010 0.00007 -0.29982 D76 2.84385 0.00000 -0.00003 0.00010 0.00007 2.84392 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 -0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 -0.00000 0.00000 0.00000 -0.01063 D80 3.11134 -0.00000 -0.00000 0.00000 0.00000 3.11135 D81 -3.13648 0.00000 -0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 -0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13826 0.00000 -0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 -0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 -0.00000 0.00000 0.00660 D92 -3.13123 0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00390 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 -0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 -0.00000 0.00000 0.00000 -0.00009 D98 -3.13268 0.00000 -0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 -0.00000 0.00000 0.00000 3.13755 D100 0.00497 0.00000 -0.00000 0.00000 0.00000 0.00497 D101 -3.10355 -0.00000 0.00000 -0.00001 -0.00001 -3.10356 D102 0.03256 -0.00000 0.00000 -0.00001 -0.00001 0.03255 D103 0.00102 -0.00000 -0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02765 -0.00000 -0.00000 0.00001 0.00001 -0.02764 D106 3.10248 0.00000 -0.00000 0.00001 0.00001 3.10248 D107 -3.13139 -0.00000 -0.00000 -0.00000 -0.00000 -3.13139 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 -0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 -0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 -0.00000 0.00000 0.00000 -3.14001 D114 0.00106 -0.00000 -0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13074 0.00000 0.00000 0.00000 0.00000 3.13074 D122 0.00044 0.00000 -0.00000 0.00000 0.00000 0.00044 D123 -0.00978 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 -0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-3.176271D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995280 7.985017 6.707020 2 9 0 -2.013239 10.796941 2.824107 3 9 0 2.465049 9.474914 0.055376 4 8 0 1.049360 8.394175 4.508654 5 7 0 1.082615 11.161294 5.094684 6 7 0 2.109875 10.877178 5.921874 7 7 0 2.698213 12.493303 4.451594 8 7 0 -0.529516 7.361441 6.476919 9 7 0 3.814702 4.262471 11.911960 10 6 0 3.050883 11.702785 5.498168 11 6 0 1.451318 12.117272 4.223859 12 6 0 -0.144329 10.404385 5.144992 13 6 0 -0.083815 9.167756 4.205495 14 6 0 -1.387552 8.322387 4.373142 15 6 0 -1.376793 7.100109 3.447940 16 6 0 -1.519750 7.874606 5.800621 17 6 0 -2.201347 7.297055 8.062469 18 6 0 -0.888219 7.035638 7.764961 19 6 0 3.015720 4.734911 11.210632 20 6 0 0.111589 6.450082 8.664320 21 6 0 -0.089928 6.416657 10.052595 22 6 0 0.857122 5.851847 10.892027 23 6 0 2.034187 5.314763 10.349169 24 6 0 2.251407 5.349789 8.964348 25 6 0 1.294764 5.913916 8.134140 26 6 0 0.063593 9.644265 2.769448 27 6 0 1.204448 9.322822 2.034251 28 6 0 1.351692 9.799482 0.739560 29 6 0 0.395621 10.598714 0.128797 30 6 0 -0.747966 10.925719 0.851706 31 6 0 -0.892983 10.448021 2.145222 32 1 0 4.024857 11.739474 5.967271 33 1 0 0.788394 12.504103 3.463117 34 1 0 0.848987 7.941022 5.352939 35 1 0 -2.242237 8.957273 4.125872 36 1 0 -2.739489 7.104911 8.980173 37 1 0 -0.985605 6.851344 10.484980 38 1 0 0.697360 5.831346 11.965110 39 1 0 3.163160 4.933121 8.548631 40 1 0 1.454055 5.936119 7.061436 41 1 0 1.973131 8.705232 2.482088 42 1 0 0.545019 10.954410 -0.884928 43 1 0 -1.528213 11.547332 0.425296 44 1 0 -0.975355 11.056812 4.874963 45 1 0 -0.275421 10.079383 6.178291 46 1 0 -0.498774 6.482921 3.651693 47 1 0 -2.274101 6.495436 3.601948 48 1 0 -1.346564 7.413058 2.401026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893704 0.000000 3 F 8.733806 5.428507 0.000000 4 O 4.621617 4.241520 4.796233 0.000000 5 N 5.414572 3.856499 5.490867 2.828689 0.000000 6 N 5.919769 5.157777 6.042209 3.047488 1.349158 7 N 7.604437 5.265372 5.337768 4.418690 2.190427 8 N 2.553779 5.229448 7.393944 2.726437 4.352978 9 N 9.344763 12.619559 13.021894 8.917794 10.076374 10 C 7.199946 5.797973 5.910211 3.991508 2.080887 11 C 6.558495 3.963046 5.038448 3.755546 1.344683 12 C 4.052308 3.005567 5.794563 2.422966 1.442509 13 C 4.016607 2.878395 4.880014 1.405140 2.474957 14 C 2.854049 2.985701 5.900336 2.441733 3.831676 15 C 3.744885 3.802736 5.648800 2.947192 5.025303 16 C 1.735206 4.200382 7.172687 2.922236 4.251231 17 C 1.714894 6.302778 9.520076 4.939673 5.875755 18 C 2.541706 6.310714 8.753980 4.025341 5.294866 19 C 8.183998 11.505322 12.133037 7.885005 9.079654 20 C 3.979910 7.584073 9.423497 4.682785 5.990051 21 C 4.700393 8.668163 10.762213 5.995319 6.961848 22 C 6.075006 9.888593 11.538850 6.873707 7.864494 23 C 6.759515 10.151970 11.111016 6.675648 7.918145 24 C 6.290284 9.249931 9.819983 5.528690 7.079122 25 C 4.972988 7.936200 8.905993 4.399552 6.067807 26 C 5.254929 2.375896 3.627928 2.357816 2.957449 27 C 6.423567 3.626350 2.351211 2.647472 3.572265 28 C 7.602568 4.082037 1.346482 4.033901 4.571000 29 C 7.848736 3.620304 2.356024 4.946768 5.044650 30 C 6.926966 2.346885 3.614200 4.797120 4.627027 31 C 5.594287 1.355583 4.073177 3.684669 3.620921 32 H 7.995343 6.872151 6.520102 4.708734 3.122898 33 H 6.727647 3.342436 4.857968 4.248853 2.133474 34 H 4.076011 4.769025 5.747056 0.978936 3.239047 35 H 2.859141 2.265261 6.244632 3.361282 4.104990 36 H 2.450967 7.214962 10.599818 6.001006 6.794097 37 H 4.426849 8.678292 11.294546 6.499069 7.204755 38 H 6.776533 10.749996 12.579430 7.892448 8.703994 39 H 7.115615 9.692763 9.656636 5.724374 7.419471 40 H 4.911229 7.321521 7.913915 3.566863 5.595403 41 H 6.561545 4.514795 2.592937 2.248795 3.694715 42 H 8.887559 4.508484 2.599922 5.991651 6.007293 43 H 7.369019 2.559811 4.514189 5.767157 5.363640 44 H 4.107610 2.313168 6.129209 3.365010 2.072301 45 H 3.473264 3.845186 6.735402 2.717105 2.046704 46 H 4.221831 4.646426 5.538030 2.604610 5.144919 47 H 3.518583 4.379045 6.626840 3.933538 5.938521 48 H 4.646180 3.474784 4.927649 3.338434 5.215935 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431125 6.391885 0.000000 9 N 9.085258 11.164686 7.616792 0.000000 10 C 1.321609 1.358165 5.711784 9.852839 0.000000 11 C 2.203357 1.322124 5.622981 11.242348 2.086689 12 C 2.430743 3.595056 3.343935 9.959362 3.466981 13 C 3.268081 4.342754 2.936118 9.932263 4.233640 14 C 4.599731 5.839193 2.466885 10.018989 5.691440 15 C 5.704686 6.833706 3.156087 10.326831 6.707636 16 C 4.712146 6.398707 1.304332 8.879886 5.969684 17 C 5.998838 8.002818 2.305023 7.760163 7.319291 18 C 5.209891 7.323046 1.376178 6.856057 6.514380 19 C 8.155916 10.294564 6.471120 1.163372 9.010258 20 C 5.577933 7.807574 2.454855 5.389420 6.801093 21 C 6.465156 8.721845 3.724421 4.831551 7.651840 22 C 7.178145 9.432802 4.867732 3.509082 8.254683 23 C 7.109651 9.314170 5.075016 2.592271 8.085339 24 C 6.310999 8.461346 4.238818 3.509213 7.281080 25 C 5.494770 7.669364 2.858270 4.832109 6.598736 26 C 3.955393 4.229404 4.394133 11.252557 4.539529 27 C 4.283624 4.257562 5.156641 11.401304 4.590455 28 C 5.347209 4.780061 6.511549 12.710131 5.399460 29 C 6.047805 5.251473 7.185713 13.808730 6.090939 30 C 5.820327 5.224238 6.662944 13.694745 6.051834 31 C 4.844009 4.732781 5.331293 12.482488 5.326421 32 H 2.100660 2.150702 6.337920 9.554531 1.081679 33 H 3.230895 2.150492 6.104659 12.184662 3.146808 34 H 3.245695 4.995530 1.870699 8.083809 4.361227 35 H 5.084539 6.084213 3.317758 10.924782 6.118673 36 H 6.862909 8.894460 3.349040 7.722193 8.172712 37 H 6.827245 9.044555 4.066051 5.637506 8.043508 38 H 7.998520 10.239043 5.828092 3.490274 9.046226 39 H 6.583394 8.611518 4.881043 3.490883 7.426055 40 H 5.112999 7.166301 2.511525 5.648127 6.184505 41 H 4.070403 4.330610 4.901805 10.585462 4.386755 42 H 6.984790 5.956752 8.262012 14.806527 6.898067 43 H 6.625493 5.913427 7.425714 14.613672 6.835665 44 H 3.262964 3.967096 4.052259 10.891604 4.125077 45 H 2.528213 4.201309 2.746079 9.134579 3.763283 46 H 5.591803 6.854580 2.958825 9.579587 6.576969 47 H 6.618229 7.837105 3.472607 10.541155 7.685544 48 H 6.028554 6.809842 4.157299 11.270436 6.879796 11 12 13 14 15 11 C 0.000000 12 C 2.515662 0.000000 13 C 3.325149 1.554210 0.000000 14 C 4.741584 2.544813 1.562845 0.000000 15 C 5.811384 3.913718 2.553594 1.532996 0.000000 16 C 5.414207 2.953204 2.505708 1.501892 2.481005 17 C 7.163196 4.732704 4.781183 3.914677 4.691753 18 C 6.620864 4.331982 4.226439 3.661897 4.345058 19 C 10.284046 8.883739 8.850377 8.888760 9.227552 20 C 7.323224 5.299781 5.225424 4.916010 5.463372 21 C 8.297386 6.323725 6.461978 6.129586 6.763475 22 C 9.169138 7.399792 7.522654 7.323796 7.871656 23 C 9.172420 7.598265 7.554880 7.514453 7.902481 24 C 8.301277 6.773180 6.532749 6.569439 6.830681 25 C 7.334605 5.583037 5.284147 5.209670 5.523110 26 C 3.186983 2.502843 1.520204 2.534762 3.001298 27 C 3.558691 3.558889 2.529421 3.631769 3.688058 28 C 4.185979 4.691676 3.804269 4.784160 4.697506 29 C 4.493334 5.048913 4.347065 5.135741 5.137937 30 C 4.198579 4.366746 3.844403 4.425712 4.665956 31 C 3.550053 3.092088 2.557060 3.118741 3.624867 32 H 3.131345 4.454292 5.157400 6.596356 7.553050 33 H 1.080664 2.847365 3.527476 4.801003 5.821633 34 H 4.367916 2.664221 1.921360 2.471346 3.047992 35 H 4.861846 2.744806 2.170122 1.093028 2.158158 36 H 8.081408 5.685947 5.839990 4.953253 5.697593 37 H 8.536406 6.468950 6.753586 6.299214 7.052294 38 H 10.000414 8.254401 8.482540 8.257731 8.857429 39 H 8.558392 7.242856 6.880247 7.044914 7.164081 40 H 6.801360 5.117908 4.578746 4.582131 4.735602 41 H 3.866274 3.802870 2.723066 3.875158 3.838135 42 H 5.317268 6.094068 5.431388 6.189482 6.109234 43 H 4.861226 5.049455 4.694526 5.099564 5.379322 44 H 2.727133 1.090496 2.193528 2.810483 4.225287 45 H 3.309747 1.091109 2.181674 2.753622 4.188545 46 H 5.989670 4.211111 2.772585 2.166576 1.092407 47 H 6.772781 4.711348 3.507551 2.172201 1.092937 48 H 5.768925 4.233528 2.815956 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227405 1.371552 0.000000 19 C 7.726344 6.610091 5.692691 0.000000 20 C 3.590447 2.535599 1.466744 4.226049 0.000000 21 C 4.716916 3.032127 2.500735 3.716768 1.403223 22 C 5.971892 4.410132 3.771753 2.451244 2.424125 23 C 6.314472 5.205596 4.263801 1.428899 2.797150 24 C 5.532223 4.942899 3.760035 2.451131 2.424764 25 C 4.148627 3.760452 2.481928 3.717061 1.403020 26 C 3.850542 6.217347 5.715420 10.201489 6.704821 27 C 4.868689 7.214054 6.515482 10.418042 7.307858 28 C 6.129002 8.515352 7.874788 11.749988 8.692419 29 C 6.577157 8.977101 8.523776 12.808442 9.494576 30 C 5.864870 8.202111 7.933820 12.641154 9.044728 31 C 4.514116 6.830389 6.574637 11.406105 7.713062 32 H 6.760743 7.930357 7.035345 8.807672 7.110936 33 H 5.676592 7.563460 7.156885 11.195772 8.010103 34 H 2.411586 4.130470 3.107323 7.020430 3.705658 35 H 2.121071 4.272563 4.332323 9.781017 5.694210 36 H 3.491382 1.081063 2.215568 6.611677 2.942314 37 H 4.824479 2.746862 2.727995 4.584371 2.163250 38 H 6.862319 5.077540 4.648186 2.673238 3.408985 39 H 6.175236 5.882386 4.631240 2.673439 3.409785 40 H 3.767081 4.026931 2.681443 4.593204 2.153046 41 H 4.889051 7.109844 6.235673 9.645617 6.838935 42 H 7.644935 10.048616 9.603725 13.823498 10.567165 43 H 6.510231 8.766092 8.639194 13.541783 9.826110 44 H 3.358518 5.079273 4.952729 9.799786 6.063220 45 H 2.559694 3.873069 3.486750 8.044839 4.416100 46 H 2.756278 4.797552 4.168469 8.517321 5.049757 47 H 2.702835 4.532563 4.420765 9.432588 5.596533 48 H 3.435151 5.726783 5.396695 10.188775 6.502490 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411222 1.403080 0.000000 24 C 2.793625 2.431469 1.402192 0.000000 25 C 2.418799 2.793085 2.410826 1.386596 0.000000 26 C 7.967763 8.999356 8.948742 7.848938 6.649150 27 C 8.626416 9.519901 9.267733 8.056510 6.988380 28 C 10.012712 10.904174 10.626527 9.394487 8.353483 29 C 10.779942 11.772547 11.621577 10.443281 9.318869 30 C 10.267474 11.363474 11.376511 10.290879 9.073300 31 C 8.911978 10.034654 10.110559 9.076322 7.823777 32 H 7.871068 8.303730 8.027497 7.277064 6.788656 33 H 9.013860 9.972258 10.032762 9.142655 8.093542 34 H 5.029117 5.919984 5.767517 4.660852 3.470296 35 H 6.798031 8.064153 8.383622 7.524469 6.151310 36 H 2.940061 4.261569 5.278898 5.290534 4.290622 37 H 1.085424 2.135492 3.390968 3.878819 3.406655 38 H 2.149447 1.085104 2.159914 3.413434 3.878149 39 H 3.878836 3.413704 2.159206 1.085231 2.150503 40 H 3.400270 3.877739 3.395854 2.144907 1.084694 41 H 8.173517 8.950663 8.566795 7.304528 6.340136 42 H 11.858490 12.838623 12.658127 11.460007 10.359165 43 H 11.003517 12.152401 12.248219 11.207608 9.956448 44 H 7.008773 8.164233 8.485010 7.726912 6.498081 45 H 5.334810 6.432264 6.740334 6.042849 4.862298 46 H 6.414288 7.393182 7.255113 6.088660 4.861366 47 H 6.810849 7.960151 8.091991 7.109715 5.797907 48 H 7.817830 8.910146 8.888492 7.763998 6.487884 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409095 1.387483 0.000000 29 C 2.827412 2.431637 1.387760 0.000000 30 C 2.445095 2.789196 2.385278 1.391877 0.000000 31 C 1.396682 2.382772 2.726730 2.397745 1.386510 32 H 5.505233 5.409581 6.183716 6.968535 7.043511 33 H 3.030707 3.512166 3.879439 3.860372 3.416309 34 H 3.192539 3.612398 4.998985 5.878821 5.632031 35 H 2.762009 4.048227 5.009266 5.062532 4.102169 36 H 7.271773 8.289729 9.586771 10.019104 9.199822 37 H 8.272282 9.073002 10.446420 11.099599 10.462169 38 H 9.974979 10.538952 11.924228 12.763900 12.310538 39 H 8.074722 8.095874 9.377871 10.519117 10.509557 40 H 5.839939 6.066683 7.409599 8.421494 8.264729 41 H 2.147253 1.082982 2.149412 3.407608 3.872090 42 H 3.911869 3.408597 2.150243 1.084655 2.165302 43 H 3.413292 3.873580 3.383430 2.165393 1.084903 44 H 2.740054 3.978431 4.908930 4.961404 4.031810 45 H 3.453182 4.464915 5.683805 6.108714 5.414065 46 H 3.329971 3.685393 4.785846 5.490947 5.257422 47 H 4.009114 4.748904 5.679468 6.002257 5.433262 48 H 2.665063 3.207707 3.966872 4.283298 3.885551 31 32 33 34 35 31 C 0.000000 32 H 6.360901 0.000000 33 H 2.965021 4.162949 0.000000 34 H 4.428200 4.989167 4.939312 0.000000 35 H 2.822373 7.099850 4.712108 3.477662 0.000000 36 H 7.829593 8.735739 8.487351 5.170403 5.219459 37 H 9.082744 8.331161 9.187345 5.557965 6.815594 38 H 10.966908 9.052750 10.808231 6.942228 8.936795 39 H 9.373903 7.330238 9.424528 4.961382 8.060578 40 H 7.073542 6.440897 7.518604 2.702721 5.604238 41 H 3.371261 5.055958 4.098468 3.176398 4.531543 42 H 3.392063 7.725169 4.622367 6.934255 6.071694 43 H 2.137791 7.847739 3.938329 6.552726 4.573018 44 H 2.798017 5.163457 2.683052 3.642092 2.564019 45 H 4.096697 4.614415 3.792511 2.553054 3.056129 46 H 4.259915 7.311395 6.160113 2.614720 3.063810 47 H 4.433111 8.530625 6.745534 3.861265 2.517172 48 H 3.079314 7.764545 5.621817 3.716582 2.482322 36 37 38 39 40 36 H 0.000000 37 H 2.324833 0.000000 38 H 4.726917 2.462428 0.000000 39 H 6.304297 4.963998 4.308051 0.000000 40 H 4.757461 4.302352 4.962820 2.477659 0.000000 41 H 8.185043 8.731398 9.990722 7.242094 5.376602 42 H 11.087239 12.184120 13.834467 11.493590 9.442155 43 H 9.715360 11.115034 13.068779 11.478037 9.187926 44 H 5.965102 7.011302 8.965135 8.253649 6.074882 45 H 4.771756 5.428828 7.244266 6.627696 4.575769 46 H 5.813809 6.860506 8.424261 6.308061 3.967225 47 H 5.432619 7.011635 8.900172 7.514938 5.116643 48 H 6.732041 8.111481 9.907125 8.017527 5.634202 41 42 43 44 45 41 H 0.000000 42 H 4.293612 0.000000 43 H 4.956545 2.523199 0.000000 44 H 4.466470 5.958051 4.510632 0.000000 45 H 4.539405 7.164347 6.068058 1.773116 0.000000 46 H 3.523771 6.454817 6.092426 4.758572 4.400923 47 H 4.916937 6.925457 6.014078 4.910546 4.845301 48 H 3.563238 5.188137 4.585710 4.419854 4.745985 46 47 48 46 H 0.000000 47 H 1.776067 0.000000 48 H 1.774280 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326843 0.0737402 0.0661747 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8429421555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7885334206 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000093 -0.000004 0.000012 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2391. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2398 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2391. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1714 1446. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 A.U. after 4 cycles NFock= 4 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 -0.000000047 -0.000002887 -0.000002254 2 9 -0.000001257 -0.000001409 -0.000000791 3 9 0.000001051 0.000002795 0.000001943 4 8 -0.000000105 0.000000717 0.000001441 5 7 -0.000000799 -0.000000798 0.000000768 6 7 -0.000003872 0.000001976 0.000001978 7 7 -0.000003328 0.000002962 0.000002813 8 7 0.000002008 -0.000001322 -0.000000010 9 7 0.000000627 0.000002001 0.000001791 10 6 -0.000002548 0.000001927 0.000000391 11 6 -0.000001132 0.000001884 0.000000408 12 6 -0.000001717 0.000000302 0.000000848 13 6 0.000000512 -0.000000823 0.000000395 14 6 0.000000120 -0.000002024 -0.000001078 15 6 0.000002658 -0.000001823 -0.000001887 16 6 0.000000080 0.000000078 -0.000001092 17 6 -0.000000061 -0.000002903 -0.000000911 18 6 -0.000000682 -0.000000941 -0.000001776 19 6 -0.000000662 0.000001453 0.000000113 20 6 0.000000022 -0.000000847 -0.000000330 21 6 -0.000000507 -0.000001045 0.000000297 22 6 -0.000001391 0.000000025 0.000000248 23 6 0.000000633 0.000000756 0.000000246 24 6 0.000001258 0.000000971 0.000000545 25 6 0.000000994 0.000000213 0.000000074 26 6 0.000000574 0.000000132 -0.000000096 27 6 0.000000516 0.000001450 0.000000735 28 6 0.000003475 0.000001177 -0.000000576 29 6 0.000000325 0.000000805 0.000001042 30 6 0.000000028 -0.000000030 -0.000000566 31 6 0.000001305 -0.000000891 -0.000000733 32 1 -0.000003212 0.000002885 0.000002465 33 1 -0.000002453 0.000000342 0.000000775 34 1 -0.000000216 0.000001451 -0.000000989 35 1 0.000000533 -0.000002231 -0.000001194 36 1 -0.000000840 -0.000003163 -0.000002075 37 1 -0.000001285 -0.000001831 -0.000001055 38 1 -0.000001235 -0.000000584 -0.000000218 39 1 0.000001378 0.000001984 0.000000938 40 1 0.000001320 0.000000719 0.000000272 41 1 0.000001572 0.000001755 0.000000897 42 1 0.000001461 0.000001100 0.000000307 43 1 0.000000327 -0.000000882 -0.000000622 44 1 -0.000001597 -0.000001193 0.000000122 45 1 -0.000001737 -0.000001034 -0.000000244 46 1 0.000002590 -0.000000494 -0.000000736 47 1 0.000002758 -0.000001713 -0.000001617 48 1 0.000002558 -0.000000988 -0.000001000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003872 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002040 RMS 0.000000369 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= -2.21D-10 DEPred=-3.18D-10 R= 6.97D-01 Trust test= 6.97D-01 RLast= 2.42D-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 --- 0.00201 0.00311 0.00357 0.00488 0.00815 Eigenvalues --- 0.00926 0.01113 0.01390 0.01557 0.01647 Eigenvalues --- 0.01805 0.01885 0.02044 0.02064 0.02124 Eigenvalues --- 0.02132 0.02148 0.02168 0.02171 0.02179 Eigenvalues --- 0.02193 0.02202 0.02204 0.02217 0.02224 Eigenvalues --- 0.02229 0.02241 0.02244 0.02286 0.02346 Eigenvalues --- 0.02473 0.02475 0.02525 0.03165 0.04582 Eigenvalues --- 0.04790 0.04871 0.05154 0.05450 0.05570 Eigenvalues --- 0.05633 0.05986 0.06036 0.06716 0.06879 Eigenvalues --- 0.07120 0.08462 0.08522 0.09391 0.12418 Eigenvalues --- 0.14978 0.15678 0.15878 0.15965 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16008 Eigenvalues --- 0.16022 0.16054 0.16193 0.16764 0.18235 Eigenvalues --- 0.19128 0.20056 0.20728 0.22023 0.22272 Eigenvalues --- 0.22672 0.23011 0.23371 0.23505 0.23805 Eigenvalues --- 0.24100 0.24672 0.24946 0.24959 0.24999 Eigenvalues --- 0.25059 0.25197 0.25511 0.25831 0.26549 Eigenvalues --- 0.27365 0.28704 0.29395 0.30208 0.30437 Eigenvalues --- 0.31316 0.33228 0.34417 0.34471 0.34546 Eigenvalues --- 0.34622 0.34699 0.34855 0.34956 0.35289 Eigenvalues --- 0.35360 0.35390 0.35414 0.35433 0.35444 Eigenvalues --- 0.35654 0.35888 0.35914 0.36439 0.36806 Eigenvalues --- 0.39986 0.41090 0.41678 0.42293 0.42419 Eigenvalues --- 0.42979 0.43879 0.45361 0.46279 0.46434 Eigenvalues --- 0.46692 0.46766 0.47022 0.47110 0.47371 Eigenvalues --- 0.47847 0.47894 0.48957 0.49837 0.52326 Eigenvalues --- 0.52948 0.54025 0.55144 0.56139 0.59532 Eigenvalues --- 0.64091 0.67117 1.26294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.10271585D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01453311D-03 Quartic linear search produced a step of -0.24759. Iteration 1 RMS(Cart)= 0.00004853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 0.00000 -0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 -0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 -0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 -0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 -0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 -0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 0.00000 -0.00000 0.00000 0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 -0.00000 0.00000 0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 -0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 -0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 -0.00000 0.00000 0.00000 2.89695 R24 2.83816 -0.00000 -0.00000 0.00000 0.00000 2.83817 R25 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 -0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 -0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 -0.00000 0.00000 0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05115 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 0.00000 -0.00000 0.00000 0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 0.00000 -0.00000 0.00000 -0.00000 2.62029 R41 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 -0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 -0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 0.00000 -0.00000 0.00000 0.00000 1.56446 A2 1.85027 -0.00000 -0.00000 -0.00001 -0.00001 1.85026 A3 1.91558 0.00000 -0.00000 0.00000 0.00000 1.91559 A4 2.11267 -0.00000 -0.00000 -0.00000 -0.00000 2.11267 A5 2.25086 0.00000 0.00000 0.00000 0.00000 2.25086 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 -0.00000 -0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 -0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 -0.00000 0.00000 0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 -0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00001 -0.00000 1.94260 A16 1.90246 0.00000 -0.00000 0.00000 0.00000 1.90246 A17 1.86660 0.00000 -0.00000 -0.00000 -0.00000 1.86660 A18 1.93480 0.00000 -0.00000 0.00000 0.00000 1.93481 A19 1.91786 -0.00000 0.00000 -0.00000 -0.00000 1.91786 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91668 -0.00000 0.00000 -0.00001 -0.00000 1.91667 A22 1.93030 -0.00000 -0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 0.00000 -0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 0.00000 1.93026 A27 1.93980 0.00000 -0.00000 0.00000 0.00000 1.93980 A28 1.91416 -0.00000 -0.00000 -0.00000 -0.00000 1.91416 A29 1.89003 0.00000 0.00000 -0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A31 1.90930 -0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 0.00000 -0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92832 -0.00000 0.00000 -0.00000 -0.00000 1.92832 A36 1.89760 0.00000 -0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 -0.00000 0.00000 0.00000 1.89458 A38 1.89236 0.00000 -0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 -0.00000 0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 -0.00000 0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24829 0.00000 -0.00000 0.00000 -0.00000 2.24829 A45 1.99045 0.00000 -0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 0.00000 2.08373 A47 2.20894 -0.00000 -0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 -0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 0.00000 -0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 -0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 -0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 -0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 -0.00000 0.00000 0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 -0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08818 -0.00000 -0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 0.00000 -0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 -0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 -0.00000 0.00000 0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 -0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 -0.00000 -0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 0.00000 -0.00000 0.00000 0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 -0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 -0.00000 0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 -0.00000 -0.00000 0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08158 A81 2.08322 0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 -0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 -0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 -0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 0.00000 0.00076 D2 3.14055 -0.00000 -0.00000 -0.00001 -0.00001 3.14053 D3 0.00744 0.00000 -0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00001 -3.10991 D5 1.28549 -0.00000 -0.00000 -0.00001 -0.00001 1.28547 D6 -0.82474 0.00000 -0.00000 -0.00001 -0.00001 -0.82475 D7 -2.93201 0.00000 -0.00000 -0.00001 -0.00001 -2.93202 D8 0.00842 -0.00000 -0.00001 0.00000 -0.00001 0.00842 D9 3.06147 -0.00000 -0.00001 0.00001 0.00001 3.06148 D10 -0.00995 -0.00000 -0.00000 0.00000 0.00000 -0.00995 D11 3.13996 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05395 -0.00000 0.00000 -0.00001 -0.00001 -3.05396 D13 0.09596 -0.00000 0.00001 -0.00002 -0.00001 0.09594 D14 -1.55332 -0.00000 -0.00000 -0.00004 -0.00004 -1.55335 D15 2.59048 -0.00000 -0.00000 -0.00004 -0.00004 2.59043 D16 0.54165 -0.00000 0.00000 -0.00005 -0.00005 0.54160 D17 1.48103 0.00000 -0.00000 -0.00002 -0.00002 1.48101 D18 -0.65836 -0.00000 -0.00000 -0.00003 -0.00003 -0.65839 D19 -2.70719 -0.00000 -0.00000 -0.00003 -0.00003 -2.70722 D20 -0.00449 0.00000 0.00001 -0.00000 0.00001 -0.00448 D21 3.12921 0.00000 -0.00000 0.00000 0.00000 3.12921 D22 -0.00118 -0.00000 -0.00001 0.00000 -0.00001 -0.00119 D23 -3.13473 -0.00000 -0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 0.00000 0.00001 -0.00000 0.00001 0.00660 D25 3.13947 0.00000 0.00000 0.00000 0.00001 3.13948 D26 -0.00882 0.00000 -0.00000 -0.00000 -0.00000 -0.00883 D27 3.13456 0.00000 0.00000 0.00001 0.00001 3.13457 D28 0.01492 -0.00000 -0.00000 0.00000 0.00000 0.01492 D29 -3.13813 -0.00000 -0.00000 0.00000 0.00000 -3.13813 D30 0.94598 0.00000 -0.00001 -0.00002 -0.00003 0.94595 D31 3.06819 -0.00000 -0.00001 -0.00002 -0.00004 3.06816 D32 -1.10190 -0.00000 -0.00001 -0.00002 -0.00003 -1.10194 D33 3.06663 0.00000 -0.00001 -0.00001 -0.00003 3.06661 D34 -1.09434 -0.00000 -0.00001 -0.00002 -0.00003 -1.09437 D35 1.01875 0.00000 -0.00001 -0.00001 -0.00003 1.01872 D36 -1.11839 0.00000 -0.00001 -0.00001 -0.00002 -1.11841 D37 1.00383 -0.00000 -0.00001 -0.00002 -0.00003 1.00380 D38 3.11691 -0.00000 -0.00001 -0.00001 -0.00003 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07844 -0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 -0.00000 0.00000 0.00000 -3.13854 D42 3.12831 0.00000 0.00000 0.00001 0.00001 3.12832 D43 -1.03554 0.00000 0.00000 0.00001 0.00001 -1.03553 D44 1.03067 0.00000 0.00000 0.00001 0.00001 1.03067 D45 1.03230 -0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 -0.00000 -0.00000 0.00000 0.00000 -1.06535 D48 -0.03435 -0.00000 -0.00000 0.00001 0.00001 -0.03434 D49 -3.13695 -0.00000 -0.00000 0.00000 0.00000 -3.13695 D50 2.04066 -0.00000 -0.00000 0.00001 0.00000 2.04066 D51 -1.06194 -0.00000 -0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14165 0.00000 -0.00000 0.00001 0.00001 -2.14164 D53 1.03893 0.00000 -0.00000 0.00000 0.00000 1.03894 D54 1.00606 -0.00000 0.00001 0.00000 0.00001 1.00607 D55 3.10250 -0.00000 0.00001 0.00000 0.00001 3.10250 D56 -1.08637 -0.00000 0.00000 0.00000 0.00001 -1.08636 D57 -1.11335 0.00000 0.00001 0.00000 0.00001 -1.11334 D58 0.98308 0.00000 0.00001 0.00000 0.00001 0.98309 D59 3.07740 0.00000 0.00001 0.00000 0.00001 3.07741 D60 3.09226 0.00000 0.00001 0.00000 0.00001 3.09226 D61 -1.09449 0.00000 0.00001 0.00000 0.00001 -1.09449 D62 0.99983 -0.00000 0.00001 0.00000 0.00001 0.99983 D63 2.33831 -0.00000 0.00001 0.00002 0.00003 2.33834 D64 -0.80525 -0.00000 0.00000 0.00001 0.00001 -0.80524 D65 -1.81012 0.00000 0.00001 0.00002 0.00003 -1.81009 D66 1.32950 -0.00000 0.00000 0.00001 0.00001 1.32952 D67 0.27572 0.00000 0.00001 0.00002 0.00003 0.27575 D68 -2.86785 0.00000 0.00000 0.00001 0.00001 -2.86783 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 0.00000 0.00000 -0.00000 0.00000 3.13998 D71 3.10082 -0.00000 -0.00000 -0.00001 -0.00001 3.10082 D72 -0.02834 -0.00000 -0.00000 -0.00000 -0.00000 -0.02834 D73 2.85480 -0.00000 -0.00002 -0.00004 -0.00006 2.85474 D74 -0.28465 -0.00000 -0.00002 -0.00004 -0.00006 -0.28471 D75 -0.29982 -0.00000 -0.00002 -0.00005 -0.00007 -0.29988 D76 2.84392 -0.00000 -0.00002 -0.00005 -0.00006 2.84385 D77 3.13309 0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 0.00000 -0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 -0.00000 -0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 -0.00000 -0.00000 -0.00001 3.11134 D81 -3.13648 -0.00000 -0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 -0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 0.00000 -0.00000 0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 -0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 -0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 -0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 -0.00000 -0.00000 -0.00000 -3.13268 D99 3.13755 -0.00000 -0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 -0.00000 -0.00000 -0.00000 -0.00000 0.00497 D101 -3.10356 -0.00000 0.00000 -0.00001 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00001 -0.00000 0.03255 D103 0.00103 -0.00000 -0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 -0.00000 0.00000 0.00000 -0.02764 D106 3.10248 0.00000 -0.00000 0.00001 0.00000 3.10249 D107 -3.13139 -0.00000 0.00000 -0.00001 -0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 -0.00000 0.00000 0.00000 0.00311 D112 -3.13606 -0.00000 -0.00000 0.00000 -0.00000 -3.13606 D113 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 -0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D121 3.13074 0.00000 -0.00000 0.00000 0.00000 3.13075 D122 0.00044 -0.00000 -0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 -0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 -0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.117053D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995291 7.984967 6.706994 2 9 0 -2.013254 10.796950 2.824106 3 9 0 2.465022 9.474929 0.055352 4 8 0 1.049351 8.394180 4.508637 5 7 0 1.082624 11.161262 5.094712 6 7 0 2.109840 10.877143 5.921953 7 7 0 2.698271 12.493238 4.451677 8 7 0 -0.529510 7.361452 6.476909 9 7 0 3.814722 4.262538 11.911970 10 6 0 3.050883 11.702726 5.498274 11 6 0 1.451380 12.117223 4.223891 12 6 0 -0.144338 10.404380 5.144990 13 6 0 -0.083825 9.167758 4.205482 14 6 0 -1.387558 8.322382 4.373127 15 6 0 -1.376794 7.100106 3.447921 16 6 0 -1.519751 7.874599 5.800606 17 6 0 -2.201353 7.297012 8.062444 18 6 0 -0.888216 7.035631 7.764944 19 6 0 3.015737 4.734965 11.210635 20 6 0 0.111597 6.450092 8.664309 21 6 0 -0.089901 6.416720 10.052589 22 6 0 0.857153 5.851924 10.892026 23 6 0 2.034201 5.314803 10.349167 24 6 0 2.251402 5.349778 8.964341 25 6 0 1.294755 5.913891 8.134129 26 6 0 0.063579 9.644275 2.769437 27 6 0 1.204431 9.322834 2.034232 28 6 0 1.351670 9.799496 0.739542 29 6 0 0.395595 10.598731 0.128786 30 6 0 -0.747988 10.925736 0.851701 31 6 0 -0.892999 10.448034 2.145217 32 1 0 4.024837 11.739403 5.967420 33 1 0 0.788496 12.504051 3.463113 34 1 0 0.848976 7.941034 5.352925 35 1 0 -2.242246 8.957265 4.125859 36 1 0 -2.739498 7.104843 8.980142 37 1 0 -0.985564 6.851440 10.484970 38 1 0 0.697408 5.831464 11.965112 39 1 0 3.163142 4.933081 8.548625 40 1 0 1.454030 5.936057 7.061421 41 1 0 1.973115 8.705242 2.482065 42 1 0 0.544990 10.954430 -0.884939 43 1 0 -1.528236 11.547351 0.425296 44 1 0 -0.975347 11.056825 4.874954 45 1 0 -0.275453 10.079368 6.178282 46 1 0 -0.498776 6.482917 3.651677 47 1 0 -2.274103 6.495433 3.601926 48 1 0 -1.346562 7.413057 2.401008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893717 0.000000 3 F 8.733805 5.428508 0.000000 4 O 4.621619 4.241521 4.796237 0.000000 5 N 5.414581 3.856532 5.490892 2.828663 0.000000 6 N 5.919741 5.157809 6.042298 3.047491 1.349157 7 N 7.604447 5.265439 5.337815 4.418649 2.190427 8 N 2.553779 5.229446 7.393943 2.726430 4.352930 9 N 9.344759 12.619553 13.021909 8.917796 10.076297 10 C 7.199927 5.798024 5.910305 3.991489 2.080886 11 C 6.558524 3.963106 5.038443 3.755497 1.344683 12 C 4.052327 3.005571 5.794570 2.422961 1.442509 13 C 4.016614 2.878396 4.880016 1.405139 2.474953 14 C 2.854048 2.985707 5.900332 2.441730 3.831673 15 C 3.744872 3.802747 5.648792 2.947189 5.025300 16 C 1.735205 4.200384 7.172685 2.922231 4.251211 17 C 1.714895 6.302787 9.520079 4.939676 5.875744 18 C 2.541704 6.310714 8.753981 4.025340 5.294826 19 C 8.183994 11.505316 12.133050 7.885005 9.079578 20 C 3.979909 7.584071 9.423502 4.682785 5.989995 21 C 4.700393 8.668141 10.762203 5.995302 6.961755 22 C 6.075005 9.888571 11.538843 6.873693 7.864398 23 C 6.759511 10.151964 11.111025 6.675648 7.918073 24 C 6.290280 9.249944 9.820010 5.528708 7.079083 25 C 4.972984 7.936217 8.906018 4.399574 6.067780 26 C 5.254936 2.375897 3.627928 2.357817 2.957466 27 C 6.423570 3.626350 2.351210 2.647475 3.572281 28 C 7.602570 4.082039 1.346481 4.033905 4.571029 29 C 7.848738 3.620304 2.356024 4.946771 5.044688 30 C 6.926973 2.346885 3.614200 4.797123 4.627068 31 C 5.594296 1.355583 4.073177 3.684671 3.620953 32 H 7.995308 6.872203 6.520231 4.708723 3.122896 33 H 6.727699 3.342503 4.857897 4.248789 2.133474 34 H 4.076006 4.769019 5.747062 0.978935 3.239002 35 H 2.859143 2.265268 6.244628 3.361279 4.105001 36 H 2.450969 7.214975 10.599821 6.001010 6.794094 37 H 4.426848 8.678250 11.294519 6.499036 7.204640 38 H 6.776533 10.749964 12.579415 7.892426 8.703880 39 H 7.115611 9.692789 9.656679 5.724406 7.419455 40 H 4.911223 7.321556 7.913958 3.566909 5.595414 41 H 6.561546 4.514795 2.592937 2.248799 3.694718 42 H 8.887561 4.508484 2.599922 5.991654 6.007334 43 H 7.369027 2.559812 4.514188 5.767159 5.363684 44 H 4.107658 2.313172 6.129201 3.365007 2.072304 45 H 3.473265 3.845175 6.735416 2.717109 2.046702 46 H 4.221813 4.646439 5.538030 2.604612 5.144909 47 H 3.518561 4.379052 6.626830 3.933537 5.938517 48 H 4.646170 3.474798 4.927635 3.338428 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262682 0.000000 8 N 4.431053 6.391820 0.000000 9 N 9.085148 11.164536 7.616791 0.000000 10 C 1.321609 1.358164 5.711707 9.852682 0.000000 11 C 2.203358 1.322123 5.622933 11.242243 2.086688 12 C 2.430740 3.595057 3.343917 9.959337 3.466979 13 C 3.268094 4.342752 2.936112 9.932261 4.233647 14 C 4.599724 5.839196 2.466887 10.018992 5.691435 15 C 5.704687 6.833707 3.156098 10.326846 6.707635 16 C 4.712105 6.398684 1.304333 8.879885 5.969644 17 C 5.998785 8.002795 2.305024 7.760157 7.319239 18 C 5.209815 7.322985 1.376178 6.856055 6.514297 19 C 8.155805 10.294422 6.471119 1.163372 9.010106 20 C 5.577838 7.807482 2.454856 5.389418 6.800981 21 C 6.465012 8.721708 3.724415 4.831550 7.651677 22 C 7.177999 9.432649 4.867727 3.509081 8.254507 23 C 7.109541 9.314039 5.075014 2.592271 8.085194 24 C 6.310937 8.461257 4.238824 3.509213 7.280985 25 C 5.494721 7.669298 2.858278 4.832109 6.598661 26 C 3.955440 4.229435 4.394131 11.252559 4.539576 27 C 4.283692 4.257589 5.156640 11.401312 4.590518 28 C 5.347292 4.780118 6.511550 12.710141 5.399550 29 C 6.047887 5.251558 7.185712 13.808736 6.091039 30 C 5.820395 5.224327 6.662943 13.694746 6.051923 31 C 4.844060 4.732847 5.331292 12.482486 5.326485 32 H 2.100660 2.150703 6.337831 9.554336 1.081679 33 H 3.230894 2.150492 6.104624 12.184571 3.146807 34 H 3.245660 4.995468 1.870689 8.083814 4.361174 35 H 5.084539 6.084240 3.317758 10.924781 6.118683 36 H 6.862860 8.894444 3.349041 7.722183 8.172664 37 H 6.827073 9.044399 4.066036 5.637507 8.043320 38 H 7.998350 10.238867 5.828084 3.490272 9.046024 39 H 6.583367 8.611450 4.881052 3.490884 7.425990 40 H 5.113004 7.166278 2.511541 5.648129 6.184484 41 H 4.070465 4.330605 4.901804 10.585474 4.386800 42 H 6.984877 5.956846 8.262012 14.806534 6.898177 43 H 6.625558 5.913528 7.425714 14.613671 6.835757 44 H 3.262955 3.967104 4.052260 10.891588 4.125074 45 H 2.528196 4.201306 2.746050 9.134562 3.763271 46 H 5.591802 6.854566 2.958835 9.579603 6.576959 47 H 6.618222 7.837107 3.472624 10.541178 7.685538 48 H 6.028570 6.809857 4.157307 11.270449 6.879813 11 12 13 14 15 11 C 0.000000 12 C 2.515665 0.000000 13 C 3.325138 1.554211 0.000000 14 C 4.741588 2.544815 1.562845 0.000000 15 C 5.811382 3.913721 2.553596 1.532997 0.000000 16 C 5.414196 2.953200 2.505706 1.501892 2.481008 17 C 7.163197 4.732715 4.781189 3.914678 4.691747 18 C 6.620827 4.331972 4.226438 3.661898 4.345061 19 C 10.283946 8.883715 8.850373 8.888762 9.227565 20 C 7.323163 5.299765 5.225422 4.916013 5.463381 21 C 8.297289 6.323680 6.461958 6.129580 6.763486 22 C 9.169030 7.399748 7.522636 7.323792 7.871669 23 C 9.172329 7.598242 7.554877 7.514454 7.902492 24 C 8.301218 6.773184 6.532763 6.569449 6.830691 25 C 7.334564 5.583049 5.284165 5.209680 5.523117 26 C 3.186989 2.502846 1.520205 2.534763 3.001302 27 C 3.558680 3.558894 2.529422 3.631768 3.688056 28 C 4.185987 4.691684 3.804272 4.784159 4.697504 29 C 4.493371 5.048920 4.347066 5.135741 5.137937 30 C 4.198634 4.366753 3.844405 4.425714 4.665962 31 C 3.550097 3.092093 2.557062 3.118745 3.624875 32 H 3.131345 4.454289 5.157411 6.596348 7.553050 33 H 1.080664 2.847368 3.527451 4.801009 5.821627 34 H 4.367856 2.664204 1.921352 2.471339 3.047991 35 H 4.861874 2.744811 2.170122 1.093028 2.158158 36 H 8.081420 5.685965 5.839999 4.953254 5.697583 37 H 8.536292 6.468882 6.753549 6.299197 7.052301 38 H 10.000287 8.254342 8.482513 8.257723 8.857443 39 H 8.558350 7.242877 6.880274 7.044929 7.164091 40 H 6.801353 5.117949 4.578786 4.582150 4.735605 41 H 3.866236 3.802873 2.723067 3.875154 3.838129 42 H 5.317309 6.094076 5.431389 6.189481 6.109234 43 H 4.861295 5.049462 4.694528 5.099567 5.379329 44 H 2.727148 1.090495 2.193531 2.810503 4.225306 45 H 3.309751 1.091109 2.181673 2.753609 4.188535 46 H 5.989653 4.211114 2.772590 2.166577 1.092407 47 H 6.772783 4.711349 3.507551 2.172201 1.092936 48 H 5.768931 4.233532 2.815955 2.172051 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726343 6.610085 5.692689 0.000000 20 C 3.590448 2.535597 1.466745 4.226046 0.000000 21 C 4.716910 3.032131 2.500735 3.716767 1.403223 22 C 5.971888 4.410133 3.771752 2.451244 2.424125 23 C 6.314471 5.205591 4.263799 1.428899 2.797147 24 C 5.532228 4.942891 3.760035 2.451130 2.424763 25 C 4.148633 3.760444 2.481928 3.717060 1.403020 26 C 3.850542 6.217354 5.715421 10.201490 6.704822 27 C 4.868688 7.214059 6.515483 10.418049 7.307862 28 C 6.129002 8.515357 7.874790 11.749996 8.692424 29 C 6.577157 8.977105 8.523777 12.808446 9.494578 30 C 5.864871 8.202117 7.933821 12.641155 9.044729 31 C 4.514118 6.830396 6.574637 11.406103 7.713062 32 H 6.760695 7.930284 7.035243 8.807482 7.110800 33 H 5.676593 7.563484 7.156866 11.195687 8.010060 34 H 2.411577 4.130468 3.107318 7.020435 3.705658 35 H 2.121071 4.272565 4.332322 9.781015 5.694209 36 H 3.491383 1.081063 2.215567 6.611668 2.942310 37 H 4.824466 2.746872 2.727992 4.584372 2.163249 38 H 6.862312 5.077545 4.648186 2.673237 3.408984 39 H 6.175244 5.882377 4.631240 2.673439 3.409785 40 H 3.767092 4.026919 2.681441 4.593205 2.153046 41 H 4.889049 7.109848 6.235674 9.645626 6.838940 42 H 7.644934 10.048620 9.603725 13.823504 10.567167 43 H 6.510233 8.766099 8.639194 13.541781 9.826110 44 H 3.358537 5.079308 4.952740 9.799772 6.063221 45 H 2.559673 3.873069 3.486733 8.044822 4.416083 46 H 2.756277 4.797540 4.168468 8.517335 5.049764 47 H 2.702839 4.532554 4.420771 9.432609 5.596547 48 H 3.435153 5.726778 5.396697 10.188786 6.502497 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410826 1.386596 0.000000 26 C 7.967746 8.999341 8.948743 7.848957 6.649172 27 C 8.626403 9.519891 9.267738 8.056534 6.988404 28 C 10.012699 10.904165 10.626534 9.394511 8.353508 29 C 10.779925 11.772533 11.621580 10.443302 9.318891 30 C 10.267455 11.363458 11.376511 10.290898 9.073321 31 C 8.911958 10.034636 10.110557 9.076339 7.823797 32 H 7.870872 8.303516 8.027317 7.276944 6.788561 33 H 9.013788 9.972174 10.032687 9.142606 8.093510 34 H 5.029102 5.919973 5.767520 4.660873 3.470320 35 H 6.798020 8.064144 8.383620 7.524477 6.151320 36 H 2.940071 4.261573 5.278889 5.290519 4.290606 37 H 1.085425 2.135494 3.390970 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877741 3.395855 2.144908 1.084695 41 H 8.173506 8.950656 8.566803 7.304553 6.340161 42 H 11.858474 12.838610 12.658131 11.460030 10.359188 43 H 11.003497 12.152383 12.248218 11.207626 9.956468 44 H 7.008744 8.164202 8.484999 7.726926 6.498104 45 H 5.334761 6.432220 6.740316 6.042859 4.862313 46 H 6.414299 7.393196 7.255125 6.088669 4.861371 47 H 6.810873 7.960177 8.092011 7.109727 5.797914 48 H 7.817837 8.910155 8.888501 7.764007 6.487891 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827412 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726731 2.397744 1.386510 32 H 5.505290 5.409664 6.183831 6.968656 7.043613 33 H 3.030678 3.512100 3.879385 3.860357 3.416334 34 H 3.192537 3.612401 4.998989 5.878821 5.632030 35 H 2.762009 4.048225 5.009265 5.062530 4.102170 36 H 7.271782 8.289736 9.586778 10.019110 9.199831 37 H 8.272247 9.072972 10.446390 11.099564 10.462131 38 H 9.974954 10.538933 11.924209 12.763876 12.310511 39 H 8.074755 8.095912 9.377911 10.519154 10.509591 40 H 5.839980 6.066728 7.409643 8.421535 8.264769 41 H 2.147253 1.082982 2.149412 3.407608 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165302 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740049 3.978424 4.908923 4.961396 4.031804 45 H 3.453184 4.464924 5.683816 6.108719 5.414065 46 H 3.329981 3.685399 4.785852 5.490955 5.257434 47 H 4.009115 4.748900 5.679463 6.002253 5.433263 48 H 2.665065 3.207699 3.966865 4.283296 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360973 0.000000 33 H 2.965043 4.162949 0.000000 34 H 4.428196 4.989118 4.939248 0.000000 35 H 2.822376 7.099856 4.712146 3.477653 0.000000 36 H 7.829604 8.735666 8.487391 5.170403 5.219463 37 H 9.082705 8.330939 9.187261 5.557934 6.815573 38 H 10.966880 9.052504 10.808131 6.942209 8.936782 39 H 9.373933 7.330154 9.424488 4.961416 8.060592 40 H 7.073581 6.440863 7.518598 2.702773 5.604256 41 H 3.371261 5.056026 4.098382 3.176404 4.531539 42 H 3.392062 7.725305 4.622356 6.934256 6.071692 43 H 2.137791 7.847843 3.938383 6.552724 4.573021 44 H 2.798013 5.163451 2.683077 3.642082 2.564045 45 H 4.096693 4.614398 3.792521 2.553043 3.056114 46 H 4.259928 7.311387 6.160088 2.614725 3.063810 47 H 4.433115 8.530617 6.745537 3.861267 2.517169 48 H 3.079324 7.764566 5.621811 3.716579 2.482325 36 37 38 39 40 36 H 0.000000 37 H 2.324867 0.000000 38 H 4.726929 2.462431 0.000000 39 H 6.304278 4.964000 4.308053 0.000000 40 H 4.757439 4.302352 4.962822 2.477660 0.000000 41 H 8.185048 8.731372 9.990706 7.242135 5.376648 42 H 11.087245 12.184085 13.834443 11.493628 9.442196 43 H 9.715371 11.114995 13.068749 11.478069 9.187964 44 H 5.965145 7.011251 8.965090 8.253678 6.074930 45 H 4.771765 5.428750 7.244208 6.627725 4.575814 46 H 5.813791 6.860515 8.424277 6.308070 3.967224 47 H 5.432604 7.011659 8.900203 7.514946 5.116638 48 H 6.732033 8.111483 9.907135 8.017537 5.634207 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523199 0.000000 44 H 4.466463 5.958043 4.510628 0.000000 45 H 4.539417 7.164353 6.068055 1.773115 0.000000 46 H 3.523771 6.454824 6.092439 4.758588 4.400917 47 H 4.916930 6.925452 6.014081 4.910567 4.845287 48 H 3.563224 5.188134 4.585720 4.419870 4.745976 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8430568206 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7886481664 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000051 0.000001 -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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 640. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2769 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 640. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 3026 2456. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000193 -0.000002884 -0.000002113 2 9 -0.000000601 -0.000001610 -0.000000880 3 9 0.000001824 0.000002648 0.000001484 4 8 0.000000594 0.000000677 0.000000633 5 7 -0.000001523 0.000000451 0.000000717 6 7 -0.000002684 0.000001541 0.000001143 7 7 -0.000002876 0.000002194 0.000001874 8 7 0.000000750 -0.000000979 -0.000000572 9 7 0.000000275 0.000002058 0.000001418 10 6 -0.000002669 0.000002375 0.000001994 11 6 -0.000002200 0.000001361 0.000001022 12 6 -0.000001841 -0.000000088 0.000000132 13 6 0.000000049 -0.000000041 -0.000000364 14 6 0.000000311 -0.000001629 -0.000001061 15 6 0.000002648 -0.000001240 -0.000001256 16 6 0.000000238 -0.000001230 -0.000001107 17 6 -0.000000184 -0.000002475 -0.000001401 18 6 0.000000016 -0.000001408 -0.000001188 19 6 -0.000000060 0.000001396 0.000000744 20 6 0.000000119 -0.000000674 -0.000000478 21 6 -0.000000665 -0.000001116 -0.000000361 22 6 -0.000000812 -0.000000265 0.000000020 23 6 0.000000218 0.000000799 0.000000316 24 6 0.000001043 0.000001040 0.000000725 25 6 0.000000727 0.000000556 0.000000181 26 6 0.000000360 0.000000059 0.000000208 27 6 0.000000914 0.000001328 0.000000695 28 6 0.000002114 0.000001365 0.000000424 29 6 0.000000855 0.000000813 0.000000547 30 6 0.000000297 -0.000000175 -0.000000358 31 6 0.000000380 -0.000000729 -0.000000336 32 1 -0.000002989 0.000003046 0.000002461 33 1 -0.000002374 0.000000523 0.000000879 34 1 0.000000631 0.000000343 0.000000089 35 1 0.000000335 -0.000002081 -0.000001293 36 1 -0.000000792 -0.000003068 -0.000001948 37 1 -0.000001297 -0.000001896 -0.000000974 38 1 -0.000001212 -0.000000633 -0.000000215 39 1 0.000001365 0.000002007 0.000001005 40 1 0.000001328 0.000000739 0.000000265 41 1 0.000001547 0.000001753 0.000000877 42 1 0.000001375 0.000001092 0.000000406 43 1 0.000000232 -0.000000879 -0.000000613 44 1 -0.000001859 -0.000001043 -0.000000150 45 1 -0.000001582 -0.000000684 -0.000000162 46 1 0.000002617 -0.000000494 -0.000000772 47 1 0.000002678 -0.000001907 -0.000001652 48 1 0.000002574 -0.000000936 -0.000001005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003068 RMS 0.000001356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000461 RMS 0.000000105 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= -1.06D-10 DEPred=-1.12D-10 R= 9.53D-01 Trust test= 9.53D-01 RLast= 1.92D-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 --- 0.00220 0.00315 0.00401 0.00529 0.00800 Eigenvalues --- 0.00888 0.01070 0.01313 0.01532 0.01648 Eigenvalues --- 0.01805 0.01887 0.02048 0.02064 0.02124 Eigenvalues --- 0.02132 0.02149 0.02167 0.02170 0.02185 Eigenvalues --- 0.02194 0.02203 0.02205 0.02217 0.02224 Eigenvalues --- 0.02230 0.02239 0.02244 0.02284 0.02344 Eigenvalues --- 0.02462 0.02483 0.02520 0.03170 0.04631 Eigenvalues --- 0.04762 0.04876 0.05185 0.05458 0.05579 Eigenvalues --- 0.05634 0.05961 0.06028 0.06772 0.06995 Eigenvalues --- 0.07227 0.08474 0.08501 0.09424 0.12499 Eigenvalues --- 0.15080 0.15484 0.15786 0.15897 0.15995 Eigenvalues --- 0.15999 0.16000 0.16002 0.16007 0.16009 Eigenvalues --- 0.16033 0.16048 0.16157 0.16735 0.18400 Eigenvalues --- 0.19186 0.20142 0.20881 0.21952 0.22040 Eigenvalues --- 0.22583 0.22927 0.23314 0.23525 0.23871 Eigenvalues --- 0.24108 0.24679 0.24953 0.24961 0.24988 Eigenvalues --- 0.25117 0.25191 0.25509 0.25823 0.26638 Eigenvalues --- 0.27469 0.28577 0.29444 0.30165 0.30460 Eigenvalues --- 0.32118 0.33251 0.34409 0.34459 0.34556 Eigenvalues --- 0.34670 0.34715 0.34873 0.34971 0.35288 Eigenvalues --- 0.35360 0.35385 0.35424 0.35439 0.35449 Eigenvalues --- 0.35656 0.35891 0.35916 0.36448 0.36787 Eigenvalues --- 0.40696 0.41073 0.41694 0.42129 0.42315 Eigenvalues --- 0.42905 0.43899 0.45363 0.45978 0.46399 Eigenvalues --- 0.46772 0.46916 0.47081 0.47166 0.47358 Eigenvalues --- 0.47859 0.47934 0.49165 0.49986 0.52251 Eigenvalues --- 0.52386 0.53958 0.54269 0.56150 0.59360 Eigenvalues --- 0.63832 0.67119 1.26089 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.30761251D-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= 2.19945357D-03 Quartic linear search produced a step of -0.06933. Iteration 1 RMS(Cart)= 0.00002246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 -0.00000 0.00000 0.00000 3.24068 R3 2.56168 0.00000 -0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 -0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 -0.00000 0.00000 0.00000 2.49748 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 -0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 -0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 -0.00000 0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 -0.00000 0.00000 0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 -0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 -0.00000 -0.00000 0.00000 -0.00000 2.87277 R23 2.89695 0.00000 -0.00000 0.00000 0.00000 2.89695 R24 2.83817 -0.00000 -0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 -0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 -0.00000 0.00000 0.00000 2.65171 R34 2.65132 0.00000 -0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 -0.00000 -0.00000 -0.00000 2.05116 R37 2.65144 0.00000 -0.00000 0.00000 0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 -0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 -0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 -0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 -0.00000 -0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 0.00000 -0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R47 2.62249 0.00000 -0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 -0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 -0.00000 0.00000 0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25086 0.00000 -0.00000 0.00000 0.00000 2.25086 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 -0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 -0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 -0.00000 0.00000 0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90246 0.00000 -0.00000 0.00000 0.00000 1.90247 A17 1.86660 -0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 -0.00000 0.00000 0.00000 1.93481 A19 1.91786 -0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 -0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 -0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 -0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 -0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 -0.00000 0.00000 0.00000 1.93980 A28 1.91416 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 0.00000 -0.00000 0.00000 0.00000 1.89004 A30 1.91402 0.00000 -0.00000 0.00000 0.00000 1.91402 A31 1.90930 -0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92832 -0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 -0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 -0.00000 0.00000 0.00000 1.89458 A38 1.89237 0.00000 -0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 -0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 -0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 -0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24829 A45 1.99045 -0.00000 -0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 -0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 -0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 -0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 -0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 -0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 -0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 0.00000 -0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 -0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 -0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 -0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 -0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 -0.00000 0.00000 0.00000 2.10018 A67 2.13668 0.00000 -0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 -0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 0.00000 -0.00000 0.00000 0.00000 2.07041 A73 2.07698 0.00000 -0.00000 0.00000 0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 -0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 -0.00000 0.00000 0.00000 2.08158 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 -0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D2 3.14053 -0.00000 0.00000 -0.00001 -0.00001 3.14053 D3 0.00744 0.00000 -0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 -0.00000 -0.00000 -0.00000 -3.10991 D5 1.28547 0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82475 -0.00000 0.00000 0.00000 0.00000 -0.82475 D7 -2.93202 0.00000 0.00000 0.00000 0.00000 -2.93202 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 -0.00000 0.00001 0.00001 3.06148 D10 -0.00995 -0.00000 -0.00000 0.00000 0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13996 D12 -3.05396 -0.00000 0.00000 -0.00001 -0.00001 -3.05397 D13 0.09594 -0.00000 0.00000 -0.00001 -0.00001 0.09594 D14 -1.55335 -0.00000 0.00000 -0.00001 -0.00001 -1.55336 D15 2.59043 -0.00000 0.00000 -0.00002 -0.00001 2.59042 D16 0.54160 -0.00000 0.00000 -0.00002 -0.00001 0.54159 D17 1.48101 0.00000 0.00000 -0.00000 -0.00000 1.48101 D18 -0.65839 -0.00000 0.00000 -0.00001 -0.00001 -0.65839 D19 -2.70722 -0.00000 0.00000 -0.00001 -0.00001 -2.70722 D20 -0.00448 0.00000 -0.00000 0.00000 0.00000 -0.00448 D21 3.12921 0.00000 -0.00000 0.00000 0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 0.00000 -0.00000 0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 -0.00000 0.00000 0.00000 3.13948 D26 -0.00883 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 0.00000 -0.00000 0.00001 0.00001 3.13458 D28 0.01492 -0.00000 -0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 -0.00000 -0.00000 -0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00000 0.00000 0.94595 D31 3.06816 -0.00000 0.00000 -0.00000 0.00000 3.06816 D32 -1.10194 -0.00000 0.00000 -0.00000 0.00000 -1.10193 D33 3.06661 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01873 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00380 0.00000 0.00000 0.00000 0.00000 1.00380 D38 3.11689 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 -0.00000 -0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 -0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 -0.00000 0.00000 0.00000 -3.13854 D42 3.12832 0.00000 -0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 -0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 -0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 -0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 -0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 -0.00000 -0.00000 0.00000 -0.00000 -1.06535 D48 -0.03434 -0.00000 -0.00000 0.00001 0.00001 -0.03434 D49 -3.13695 -0.00000 -0.00000 0.00000 0.00000 -3.13695 D50 2.04066 -0.00000 -0.00000 0.00001 0.00001 2.04067 D51 -1.06194 -0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14164 0.00000 -0.00000 0.00001 0.00001 -2.14163 D53 1.03894 0.00000 -0.00000 0.00000 0.00000 1.03894 D54 1.00607 -0.00000 -0.00000 0.00000 0.00000 1.00607 D55 3.10250 -0.00000 -0.00000 0.00000 0.00000 3.10250 D56 -1.08636 -0.00000 -0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 0.00000 -0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 -0.00000 0.00000 0.00000 0.98309 D59 3.07741 0.00000 -0.00000 0.00000 0.00000 3.07741 D60 3.09226 0.00000 -0.00000 0.00000 0.00000 3.09227 D61 -1.09449 0.00000 -0.00000 0.00000 0.00000 -1.09449 D62 0.99983 -0.00000 -0.00000 0.00000 0.00000 0.99983 D63 2.33834 0.00000 -0.00000 0.00000 -0.00000 2.33834 D64 -0.80524 0.00000 -0.00000 -0.00000 -0.00000 -0.80525 D65 -1.81009 -0.00000 -0.00000 0.00000 -0.00000 -1.81009 D66 1.32952 -0.00000 -0.00000 -0.00000 -0.00001 1.32951 D67 0.27575 0.00000 -0.00000 0.00000 -0.00000 0.27575 D68 -2.86783 0.00000 -0.00000 -0.00000 -0.00000 -2.86784 D69 -0.01404 -0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 -0.00000 -0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85474 0.00000 0.00000 0.00003 0.00004 2.85477 D74 -0.28471 0.00000 0.00000 0.00003 0.00004 -0.28467 D75 -0.29988 0.00000 0.00000 0.00003 0.00004 -0.29985 D76 2.84385 0.00000 0.00000 0.00003 0.00004 2.84389 D77 3.13309 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 -0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11134 D81 -3.13648 -0.00000 -0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 -0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 -0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 -0.00000 0.00000 0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 -0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 -0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 0.00000 -0.00000 0.00000 0.00000 3.13827 D90 0.00043 -0.00000 -0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 0.00000 -0.00000 0.00000 0.00000 0.00661 D92 -3.13123 -0.00000 -0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13268 0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03254 D103 0.00103 -0.00000 -0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 -0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 -0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 -0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 -0.00000 0.00000 0.00000 3.13917 D110 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D111 0.00311 -0.00000 -0.00000 0.00000 0.00000 0.00311 D112 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 -0.00000 0.00000 0.00000 -0.00086 D116 3.14021 0.00000 -0.00000 0.00000 0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 0.00000 -0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 -0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 -0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 0.00000 -0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 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=-2.410947D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995287 7.984980 6.706998 2 9 0 -2.013251 10.796959 2.824110 3 9 0 2.465006 9.474904 0.055340 4 8 0 1.049352 8.394183 4.508637 5 7 0 1.082631 11.161264 5.094708 6 7 0 2.109844 10.877151 5.921953 7 7 0 2.698279 12.493239 4.451671 8 7 0 -0.529507 7.361459 6.476911 9 7 0 3.814714 4.262526 11.911974 10 6 0 3.050888 11.702732 5.498273 11 6 0 1.451390 12.117222 4.223882 12 6 0 -0.144332 10.404386 5.144990 13 6 0 -0.083824 9.167762 4.205483 14 6 0 -1.387557 8.322388 4.373130 15 6 0 -1.376794 7.100109 3.447926 16 6 0 -1.519748 7.874609 5.800610 17 6 0 -2.201350 7.297022 8.062447 18 6 0 -0.888214 7.035637 7.764947 19 6 0 3.015732 4.734956 11.210637 20 6 0 0.111597 6.450093 8.664311 21 6 0 -0.089920 6.416682 10.052588 22 6 0 0.857132 5.851882 10.892024 23 6 0 2.034199 5.314798 10.349169 24 6 0 2.251420 5.349813 8.964347 25 6 0 1.294774 5.913928 8.134136 26 6 0 0.063578 9.644276 2.769436 27 6 0 1.204424 9.322825 2.034227 28 6 0 1.351660 9.799481 0.739533 29 6 0 0.395585 10.598718 0.128779 30 6 0 -0.747992 10.925732 0.851698 31 6 0 -0.892999 10.448036 2.145217 32 1 0 4.024840 11.739411 5.967422 33 1 0 0.788507 12.504045 3.463101 34 1 0 0.848977 7.941038 5.352924 35 1 0 -2.242245 8.957270 4.125861 36 1 0 -2.739497 7.104855 8.980144 37 1 0 -0.985598 6.851371 10.484967 38 1 0 0.697370 5.831390 11.965107 39 1 0 3.163175 4.933145 8.548634 40 1 0 1.454065 5.936124 7.061431 41 1 0 1.973107 8.705231 2.482058 42 1 0 0.544977 10.954411 -0.884948 43 1 0 -1.528239 11.547349 0.425294 44 1 0 -0.975342 11.056832 4.874960 45 1 0 -0.275443 10.079373 6.178283 46 1 0 -0.498777 6.482920 3.651682 47 1 0 -2.274104 6.495438 3.601933 48 1 0 -1.346563 7.413059 2.401013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893714 0.000000 3 F 8.733798 5.428508 0.000000 4 O 4.621617 4.241520 4.796236 0.000000 5 N 5.414580 3.856529 5.490901 2.828661 0.000000 6 N 5.919739 5.157807 6.042316 3.047496 1.349156 7 N 7.604446 5.265438 5.337836 4.418650 2.190427 8 N 2.553780 5.229447 7.393939 2.726430 4.352930 9 N 9.344760 12.619558 13.021919 8.917803 10.076308 10 C 7.199925 5.798023 5.910330 3.991493 2.080886 11 C 6.558523 3.963104 5.038453 3.755494 1.344684 12 C 4.052325 3.005570 5.794576 2.422961 1.442509 13 C 4.016612 2.878395 4.880016 1.405138 2.474953 14 C 2.854047 2.985709 5.900325 2.441729 3.831674 15 C 3.744873 3.802752 5.648780 2.947189 5.025300 16 C 1.735205 4.200384 7.172680 2.922230 4.251209 17 C 1.714895 6.302786 9.520074 4.939676 5.875745 18 C 2.541705 6.310714 8.753979 4.025341 5.294829 19 C 8.183995 11.505320 12.133057 7.885012 9.079588 20 C 3.979910 7.584073 9.423502 4.682788 5.990001 21 C 4.700392 8.668155 10.762218 5.995319 6.961790 22 C 6.075004 9.888585 11.538859 6.873709 7.864431 23 C 6.759512 10.151968 11.111031 6.675654 7.918082 24 C 6.290284 9.249937 9.820001 5.528700 7.079064 25 C 4.972987 7.936207 8.906005 4.399561 6.067756 26 C 5.254932 2.375897 3.627928 2.357817 2.957467 27 C 6.423565 3.626350 2.351210 2.647475 3.572287 28 C 7.602565 4.082040 1.346480 4.033905 4.571036 29 C 7.848733 3.620304 2.356024 4.946770 5.044694 30 C 6.926968 2.346885 3.614200 4.797122 4.627071 31 C 5.594293 1.355584 4.073176 3.684670 3.620954 32 H 7.995305 6.872203 6.520260 4.708729 3.122896 33 H 6.727697 3.342499 4.857899 4.248782 2.133473 34 H 4.076004 4.769018 5.747060 0.978934 3.239002 35 H 2.859141 2.265270 6.244621 3.361279 4.105004 36 H 2.450967 7.214972 10.599817 6.001010 6.794096 37 H 4.426845 8.678275 11.294543 6.499062 7.204696 38 H 6.776531 10.749984 12.579439 7.892449 8.703929 39 H 7.115615 9.692774 9.656659 5.724387 7.419417 40 H 4.911229 7.321536 7.913929 3.566877 5.595361 41 H 6.561541 4.514795 2.592937 2.248798 3.694724 42 H 8.887555 4.508484 2.599922 5.991654 6.007341 43 H 7.369024 2.559813 4.514188 5.767159 5.363686 44 H 4.107653 2.313174 6.129211 3.365007 2.072305 45 H 3.473266 3.845176 6.735419 2.717105 2.046702 46 H 4.221813 4.646444 5.538019 2.604612 5.144908 47 H 3.518561 4.379056 6.626816 3.933536 5.938517 48 H 4.646170 3.474805 4.927620 3.338427 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262682 0.000000 8 N 4.431055 6.391821 0.000000 9 N 9.085163 11.164550 7.616793 0.000000 10 C 1.321610 1.358164 5.711709 9.852697 0.000000 11 C 2.203357 1.322123 5.622933 11.242255 2.086688 12 C 2.430738 3.595057 3.343917 9.959345 3.466979 13 C 3.268098 4.342753 2.936112 9.932268 4.233651 14 C 4.599726 5.839198 2.466887 10.018995 5.691438 15 C 5.704691 6.833709 3.156097 10.326846 6.707639 16 C 4.712104 6.398683 1.304333 8.879888 5.969644 17 C 5.998786 8.002796 2.305024 7.760158 7.319240 18 C 5.209819 7.322988 1.376178 6.856057 6.514300 19 C 8.155818 10.294434 6.471121 1.163372 9.010119 20 C 5.577845 7.807488 2.454856 5.389419 6.800988 21 C 6.465051 8.721747 3.724420 4.831549 7.651717 22 C 7.178037 9.432688 4.867731 3.509080 8.254548 23 C 7.109552 9.314049 5.075016 2.592271 8.085206 24 C 6.310917 8.461234 4.238822 3.509214 7.280962 25 C 5.494694 7.669270 2.858275 4.832110 6.598633 26 C 3.955446 4.229440 4.394130 11.252566 4.539583 27 C 4.283705 4.257601 5.156638 11.401321 4.590534 28 C 5.347307 4.780134 6.511547 12.710150 5.399569 29 C 6.047898 5.251572 7.185709 13.808745 6.091054 30 C 5.820402 5.224335 6.662942 13.694754 6.051932 31 C 4.844063 4.732850 5.331291 12.482493 5.326490 32 H 2.100659 2.150703 6.337833 9.554352 1.081679 33 H 3.230894 2.150493 6.104622 12.184581 3.146807 34 H 3.245665 4.995470 1.870689 8.083822 4.361179 35 H 5.084542 6.084243 3.317759 10.924785 6.118687 36 H 6.862861 8.894446 3.349041 7.722185 8.172665 37 H 6.827134 9.044461 4.066044 5.637505 8.043384 38 H 7.998405 10.238925 5.828090 3.490271 9.046084 39 H 6.583324 8.611403 4.881049 3.490887 7.425942 40 H 5.112945 7.166218 2.511534 5.648129 6.184422 41 H 4.070480 4.330618 4.901801 10.585483 4.386818 42 H 6.984890 5.956862 8.262009 14.806543 6.898195 43 H 6.625563 5.913534 7.425713 14.613679 6.835764 44 H 3.262952 3.967106 4.052259 10.891593 4.125074 45 H 2.528191 4.201305 2.746049 9.134566 3.763267 46 H 5.591807 6.854567 2.958833 9.579602 6.576964 47 H 6.618225 7.837108 3.472623 10.541175 7.685541 48 H 6.028574 6.809859 4.157306 11.270449 6.879818 11 12 13 14 15 11 C 0.000000 12 C 2.515666 0.000000 13 C 3.325137 1.554211 0.000000 14 C 4.741588 2.544817 1.562844 0.000000 15 C 5.811382 3.913724 2.553596 1.532998 0.000000 16 C 5.414194 2.953198 2.505704 1.501892 2.481009 17 C 7.163199 4.732715 4.781188 3.914678 4.691745 18 C 6.620830 4.331975 4.226439 3.661898 4.345059 19 C 10.283957 8.883723 8.850379 8.888765 9.227563 20 C 7.323169 5.299769 5.225425 4.916014 5.463378 21 C 8.297325 6.323706 6.461975 6.129586 6.763481 22 C 9.169064 7.399772 7.522652 7.323797 7.871664 23 C 9.172338 7.598249 7.554882 7.514457 7.902491 24 C 8.301198 6.773170 6.532756 6.569447 6.830694 25 C 7.334539 5.583030 5.284154 5.209678 5.523121 26 C 3.186989 2.502848 1.520205 2.534761 3.001301 27 C 3.558684 3.558898 2.529422 3.631763 3.688048 28 C 4.185995 4.691689 3.804272 4.784154 4.697495 29 C 4.493378 5.048925 4.347065 5.135736 5.137930 30 C 4.198638 4.366756 3.844405 4.425711 4.665960 31 C 3.550098 3.092094 2.557061 3.118744 3.624876 32 H 3.131345 4.454288 5.157415 6.596352 7.553055 33 H 1.080664 2.847368 3.527446 4.801006 5.821622 34 H 4.367855 2.664204 1.921352 2.471337 3.047989 35 H 4.861877 2.744814 2.170122 1.093027 2.158159 36 H 8.081422 5.685965 5.839998 4.953253 5.697580 37 H 8.536350 6.468925 6.753575 6.299207 7.052294 38 H 10.000339 8.254378 8.482536 8.257730 8.857436 39 H 8.558309 7.242850 6.880258 7.044925 7.164096 40 H 6.801299 5.117908 4.578758 4.582143 4.735614 41 H 3.866241 3.802878 2.723067 3.875149 3.838119 42 H 5.317317 6.094081 5.431389 6.189476 6.109226 43 H 4.861299 5.049465 4.694528 5.099566 5.379329 44 H 2.727152 1.090495 2.193533 2.810505 4.225310 45 H 3.309752 1.091109 2.181672 2.753611 4.188536 46 H 5.989652 4.211116 2.772591 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768930 4.233534 2.815955 2.172051 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716914 3.032127 2.500736 3.716767 1.403224 22 C 5.971891 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451131 2.424764 25 C 4.148632 3.760449 2.481929 3.717060 1.403021 26 C 3.850540 6.217352 5.715421 10.201496 6.704824 27 C 4.868684 7.214057 6.515482 10.418056 7.307864 28 C 6.128998 8.515354 7.874789 11.750003 8.692425 29 C 6.577152 8.977102 8.523775 12.808452 9.494579 30 C 5.864868 8.202115 7.933820 12.641161 9.044731 31 C 4.514116 6.830395 6.574637 11.406109 7.713064 32 H 6.760694 7.930283 7.035246 8.807497 7.110806 33 H 5.676589 7.563486 7.156868 11.195696 8.010064 34 H 2.411575 4.130468 3.107320 7.020441 3.705662 35 H 2.121070 4.272564 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611670 2.942313 37 H 4.824472 2.746863 2.727993 4.584371 2.163250 38 H 6.862316 5.077540 4.648186 2.673237 3.408985 39 H 6.175242 5.882382 4.631241 2.673440 3.409786 40 H 3.767089 4.026927 2.681443 4.593204 2.153047 41 H 4.889045 7.109845 6.235673 9.645634 6.838941 42 H 7.644929 10.048616 9.603723 13.823510 10.567168 43 H 6.510231 8.766098 8.639194 13.541788 9.826112 44 H 3.358534 5.079305 4.952739 9.799776 6.063222 45 H 2.559671 3.873070 3.486735 8.044826 4.416085 46 H 2.756279 4.797538 4.168465 8.517333 5.049761 47 H 2.702840 4.532551 4.420768 9.432605 5.596543 48 H 3.435154 5.726776 5.396695 10.188785 6.502495 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403082 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410826 1.386596 0.000000 26 C 7.967762 8.999356 8.948748 7.848949 6.649161 27 C 8.626419 9.519906 9.267743 8.056525 6.988392 28 C 10.012715 10.904181 10.626539 9.394503 8.353496 29 C 10.779940 11.772549 11.621585 10.443294 9.318880 30 C 10.267471 11.363473 11.376516 10.290891 9.073311 31 C 8.911973 10.034651 10.110562 9.076332 7.823787 32 H 7.870913 8.303558 8.027329 7.276919 6.788531 33 H 9.013820 9.972205 10.032694 9.142586 8.093486 34 H 5.029118 5.919989 5.767526 4.660866 3.470309 35 H 6.798028 8.064151 8.383623 7.524475 6.151317 36 H 2.940064 4.261568 5.278893 5.290528 4.290616 37 H 1.085424 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159207 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173521 8.950672 8.566808 7.304544 6.340148 42 H 11.858489 12.838625 12.658136 11.460021 10.359176 43 H 11.003513 12.152398 12.248223 11.207619 9.956459 44 H 7.008766 8.164222 8.485002 7.726911 6.498085 45 H 5.334788 6.432244 6.740320 6.042842 4.862291 46 H 6.414292 7.393189 7.255123 6.088672 4.861375 47 H 6.810860 7.960165 8.092007 7.109734 5.797923 48 H 7.817833 8.910152 8.888500 7.764009 6.487893 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726731 2.397743 1.386510 32 H 5.505298 5.409682 6.183854 6.968675 7.043624 33 H 3.030672 3.512097 3.879385 3.860358 3.416333 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009260 5.062525 4.102167 36 H 7.271780 8.289733 9.586774 10.019106 9.199827 37 H 8.272273 9.072997 10.446415 11.099589 10.462157 38 H 9.974977 10.538956 11.924233 12.763900 12.310534 39 H 8.074738 8.095893 9.377892 10.519136 10.509574 40 H 5.839955 6.066700 7.409616 8.421509 8.264746 41 H 2.147253 1.082982 2.149412 3.407608 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165302 43 H 3.413293 3.873580 3.383432 2.165392 1.084903 44 H 2.740055 3.978432 4.908933 4.961405 4.031812 45 H 3.453184 4.464926 5.683819 6.108722 5.414067 46 H 3.329981 3.685392 4.785844 5.490949 5.257433 47 H 4.009113 4.748892 5.679453 6.002244 5.433259 48 H 2.665064 3.207690 3.966854 4.283287 3.885555 31 32 33 34 35 31 C 0.000000 32 H 6.360979 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989124 4.939243 0.000000 35 H 2.822375 7.099860 4.712146 3.477652 0.000000 36 H 7.829601 8.735666 8.487393 5.170404 5.219460 37 H 9.082731 8.331004 9.187315 5.557958 6.815584 38 H 10.966902 9.052568 10.808179 6.942230 8.936791 39 H 9.373917 7.330101 9.424448 4.961400 8.060587 40 H 7.073558 6.440798 7.518546 2.702741 5.604249 41 H 3.371261 5.056048 4.098379 3.176402 4.531535 42 H 3.392062 7.725326 4.622359 6.934254 6.071687 43 H 2.137791 7.847851 3.938382 6.552723 4.573020 44 H 2.798019 5.163450 2.683083 3.642082 2.564050 45 H 4.096695 4.614393 3.792523 2.553040 3.056118 46 H 4.259929 7.311393 6.160082 2.614722 3.063811 47 H 4.433114 8.530620 6.745533 3.861264 2.517167 48 H 3.079325 7.764572 5.621806 3.716576 2.482325 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726920 2.462430 0.000000 39 H 6.304289 4.964000 4.308054 0.000000 40 H 4.757453 4.302352 4.962822 2.477659 0.000000 41 H 8.185045 8.731396 9.990730 7.242115 5.376617 42 H 11.087240 12.184110 13.834467 11.493610 9.442170 43 H 9.715367 11.115020 13.068772 11.478053 9.187943 44 H 5.965141 7.011289 8.965121 8.253650 6.074893 45 H 4.771766 5.428798 7.244243 6.627693 4.575769 46 H 5.813789 6.860505 8.424268 6.308076 3.967236 47 H 5.432599 7.011639 8.900185 7.514959 5.116659 48 H 6.732030 8.111479 9.907131 8.017540 5.634212 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523199 0.000000 44 H 4.466470 5.958053 4.510635 0.000000 45 H 4.539418 7.164356 6.068058 1.773114 0.000000 46 H 3.523762 6.454817 6.092439 4.758592 4.400916 47 H 4.916920 6.925442 6.014079 4.910569 4.845288 48 H 3.563213 5.188124 4.585720 4.419876 4.745977 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737404 0.0661748 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8426948859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7882862593 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000040 -0.000004 0.000009 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 4.63D-15 for 1358 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2252 265. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000151 -0.000002968 -0.000002007 2 9 -0.000000320 -0.000001665 -0.000001002 3 9 0.000002183 0.000002602 0.000001223 4 8 0.000000761 0.000000817 0.000000340 5 7 -0.000001777 0.000001010 0.000000531 6 7 -0.000002305 0.000001591 0.000001176 7 7 -0.000002601 0.000002220 0.000001847 8 7 0.000000151 -0.000000835 -0.000000544 9 7 0.000000105 0.000002132 0.000001227 10 6 -0.000002626 0.000002201 0.000002178 11 6 -0.000002688 0.000000869 0.000001305 12 6 -0.000001815 -0.000000758 -0.000000091 13 6 0.000000079 0.000000388 -0.000000633 14 6 0.000000576 -0.000001611 -0.000000837 15 6 0.000002545 -0.000000942 -0.000000938 16 6 0.000000490 -0.000001766 -0.000001152 17 6 -0.000000416 -0.000002472 -0.000001560 18 6 0.000000320 -0.000001440 -0.000001039 19 6 0.000000241 0.000001321 0.000001045 20 6 0.000000140 -0.000000659 -0.000000340 21 6 -0.000000720 -0.000001048 -0.000000778 22 6 -0.000000396 -0.000000401 -0.000000142 23 6 -0.000000147 0.000000901 0.000000379 24 6 0.000000844 0.000001075 0.000000698 25 6 0.000000593 0.000000575 0.000000269 26 6 0.000000389 0.000000058 0.000000167 27 6 0.000001206 0.000001313 0.000000494 28 6 0.000001361 0.000001438 0.000001035 29 6 0.000001152 0.000000842 0.000000253 30 6 0.000000501 -0.000000258 -0.000000336 31 6 -0.000000082 -0.000000628 -0.000000070 32 1 -0.000002997 0.000003139 0.000002400 33 1 -0.000002324 0.000000640 0.000000808 34 1 0.000000586 0.000000186 0.000000459 35 1 0.000000301 -0.000001960 -0.000001357 36 1 -0.000000689 -0.000003104 -0.000001848 37 1 -0.000001284 -0.000001847 -0.000000936 38 1 -0.000001185 -0.000000617 -0.000000201 39 1 0.000001358 0.000001976 0.000001047 40 1 0.000001308 0.000000713 0.000000230 41 1 0.000001453 0.000001820 0.000000838 42 1 0.000001320 0.000001096 0.000000468 43 1 0.000000156 -0.000000865 -0.000000623 44 1 -0.000001878 -0.000000970 -0.000000387 45 1 -0.000001567 -0.000000616 -0.000000072 46 1 0.000002624 -0.000000481 -0.000000771 47 1 0.000002640 -0.000002034 -0.000001710 48 1 0.000002582 -0.000000977 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003139 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 0.000000346 RMS 0.000000081 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 DE= -3.00D-11 DEPred=-2.41D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 8.07D-05 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00218 0.00312 0.00375 0.00466 0.00764 Eigenvalues --- 0.00889 0.01029 0.01346 0.01521 0.01650 Eigenvalues --- 0.01806 0.01888 0.02052 0.02064 0.02125 Eigenvalues --- 0.02132 0.02151 0.02168 0.02173 0.02182 Eigenvalues --- 0.02194 0.02203 0.02205 0.02217 0.02225 Eigenvalues --- 0.02230 0.02240 0.02245 0.02284 0.02341 Eigenvalues --- 0.02473 0.02480 0.02525 0.03173 0.04635 Eigenvalues --- 0.04744 0.04888 0.05187 0.05466 0.05556 Eigenvalues --- 0.05633 0.05999 0.06026 0.06723 0.07010 Eigenvalues --- 0.07191 0.08445 0.08501 0.09434 0.12538 Eigenvalues --- 0.14777 0.15490 0.15803 0.15907 0.15995 Eigenvalues --- 0.15999 0.16000 0.16002 0.16009 0.16010 Eigenvalues --- 0.16043 0.16059 0.16144 0.16710 0.18429 Eigenvalues --- 0.19136 0.20362 0.20707 0.22034 0.22131 Eigenvalues --- 0.22620 0.22916 0.23314 0.23534 0.23890 Eigenvalues --- 0.24138 0.24691 0.24922 0.24960 0.24998 Eigenvalues --- 0.25121 0.25215 0.25548 0.25821 0.26664 Eigenvalues --- 0.27461 0.28702 0.29481 0.30106 0.30444 Eigenvalues --- 0.32239 0.33304 0.34432 0.34457 0.34573 Eigenvalues --- 0.34687 0.34778 0.34894 0.34964 0.35291 Eigenvalues --- 0.35361 0.35388 0.35426 0.35442 0.35466 Eigenvalues --- 0.35648 0.35893 0.35918 0.36442 0.36776 Eigenvalues --- 0.41024 0.41177 0.41699 0.41941 0.42307 Eigenvalues --- 0.43019 0.43721 0.45366 0.46211 0.46457 Eigenvalues --- 0.46771 0.46998 0.47106 0.47317 0.47370 Eigenvalues --- 0.47850 0.48239 0.49758 0.50768 0.52252 Eigenvalues --- 0.52504 0.54152 0.54378 0.56473 0.59525 Eigenvalues --- 0.64026 0.67306 1.26300 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-5.09396706D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18363697D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001058 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25086 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 -0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 -0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89004 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 -0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89458 -0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24829 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 -0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 -0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 -0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08158 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82475 0.00000 0.00000 0.00000 0.00000 -0.82475 D7 -2.93202 0.00000 0.00000 0.00000 0.00000 -2.93202 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55336 -0.00000 0.00000 -0.00001 -0.00001 -1.55337 D15 2.59042 -0.00000 0.00000 -0.00001 -0.00001 2.59042 D16 0.54159 -0.00000 0.00000 -0.00001 -0.00001 0.54158 D17 1.48101 -0.00000 0.00000 -0.00000 -0.00000 1.48100 D18 -0.65839 -0.00000 0.00000 -0.00000 -0.00000 -0.65840 D19 -2.70722 -0.00000 0.00000 -0.00000 -0.00000 -2.70723 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13458 D28 0.01492 0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00001 -0.00001 0.94595 D31 3.06816 -0.00000 0.00000 -0.00001 -0.00001 3.06815 D32 -1.10193 -0.00000 0.00000 -0.00001 -0.00001 -1.10194 D33 3.06661 0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 -0.00001 -0.00001 -1.09437 D35 1.01873 -0.00000 0.00000 -0.00001 -0.00001 1.01872 D36 -1.11841 0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00380 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10250 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98309 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09449 0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99983 D63 2.33834 -0.00000 0.00000 -0.00001 -0.00001 2.33833 D64 -0.80525 -0.00000 0.00000 -0.00000 -0.00000 -0.80525 D65 -1.81009 -0.00000 0.00000 -0.00001 -0.00001 -1.81010 D66 1.32951 0.00000 0.00000 -0.00000 -0.00000 1.32951 D67 0.27575 -0.00000 0.00000 -0.00001 -0.00001 0.27574 D68 -2.86784 0.00000 0.00000 -0.00000 -0.00000 -2.86784 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85477 -0.00000 0.00000 -0.00001 -0.00001 2.85477 D74 -0.28467 -0.00000 0.00000 -0.00001 -0.00001 -0.28468 D75 -0.29985 -0.00000 0.00000 -0.00001 -0.00001 -0.29985 D76 2.84389 -0.00000 0.00000 -0.00001 -0.00001 2.84388 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00311 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 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=-5.309368D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995285 7.984983 6.706996 2 9 0 -2.013254 10.796955 2.824110 3 9 0 2.465007 9.474914 0.055340 4 8 0 1.049351 8.394181 4.508634 5 7 0 1.082629 11.161258 5.094713 6 7 0 2.109835 10.877145 5.921968 7 7 0 2.698284 12.493230 4.451688 8 7 0 -0.529508 7.361454 6.476906 9 7 0 3.814719 4.262537 11.911974 10 6 0 3.050883 11.702725 5.498295 11 6 0 1.451396 12.117214 4.223889 12 6 0 -0.144336 10.404382 5.144987 13 6 0 -0.083826 9.167759 4.205479 14 6 0 -1.387558 8.322383 4.373125 15 6 0 -1.376795 7.100106 3.447921 16 6 0 -1.519749 7.874605 5.800605 17 6 0 -2.201348 7.297027 8.062446 18 6 0 -0.888213 7.035637 7.764943 19 6 0 3.015736 4.734963 11.210636 20 6 0 0.111599 6.450095 8.664308 21 6 0 -0.089911 6.416697 10.052586 22 6 0 0.857141 5.851900 10.892023 23 6 0 2.034202 5.314803 10.349167 24 6 0 2.251416 5.349803 8.964344 25 6 0 1.294770 5.913918 8.134132 26 6 0 0.063576 9.644275 2.769434 27 6 0 1.204423 9.322828 2.034225 28 6 0 1.351660 9.799487 0.739533 29 6 0 0.395584 10.598724 0.128780 30 6 0 -0.747995 10.925734 0.851698 31 6 0 -0.893002 10.448035 2.145216 32 1 0 4.024831 11.739404 5.967452 33 1 0 0.788520 12.504036 3.463101 34 1 0 0.848976 7.941033 5.352921 35 1 0 -2.242247 8.957265 4.125857 36 1 0 -2.739493 7.104865 8.980145 37 1 0 -0.985585 6.851397 10.484965 38 1 0 0.697385 5.831420 11.965107 39 1 0 3.163166 4.933125 8.548630 40 1 0 1.454055 5.936102 7.061426 41 1 0 1.973108 8.705234 2.482055 42 1 0 0.544976 10.954420 -0.884946 43 1 0 -1.528242 11.547351 0.425295 44 1 0 -0.975344 11.056830 4.874954 45 1 0 -0.275452 10.079369 6.178279 46 1 0 -0.498779 6.482914 3.651678 47 1 0 -2.274105 6.495436 3.601925 48 1 0 -1.346561 7.413056 2.401008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893708 0.000000 3 F 8.733798 5.428508 0.000000 4 O 4.621615 4.241520 4.796238 0.000000 5 N 5.414570 3.856533 5.490902 2.828659 0.000000 6 N 5.919723 5.157811 6.042328 3.047498 1.349156 7 N 7.604436 5.265449 5.337839 4.418645 2.190427 8 N 2.553779 5.229445 7.393940 2.726429 4.352925 9 N 9.344760 12.619554 13.021919 8.917801 10.076295 10 C 7.199911 5.798031 5.910343 3.991493 2.080886 11 C 6.558516 3.963113 5.038448 3.755488 1.344684 12 C 4.052317 3.005568 5.794574 2.422961 1.442509 13 C 4.016608 2.878394 4.880016 1.405139 2.474953 14 C 2.854046 2.985707 5.900327 2.441730 3.831674 15 C 3.744876 3.802751 5.648784 2.947190 5.025301 16 C 1.735205 4.200381 7.172681 2.922229 4.251206 17 C 1.714895 6.302780 9.520074 4.939673 5.875732 18 C 2.541705 6.310710 8.753979 4.025338 5.294818 19 C 8.183995 11.505317 12.133058 7.885010 9.079576 20 C 3.979910 7.584070 9.423503 4.682785 5.989990 21 C 4.700392 8.668147 10.762213 5.995312 6.961768 22 C 6.075005 9.888577 11.538855 6.873703 7.864410 23 C 6.759513 10.151964 11.111031 6.675652 7.918070 24 C 6.290284 9.249938 9.820007 5.528703 7.079063 25 C 4.972987 7.936209 8.906011 4.399565 6.067756 26 C 5.254929 2.375896 3.627928 2.357818 2.957470 27 C 6.423564 3.626350 2.351210 2.647476 3.572288 28 C 7.602564 4.082040 1.346480 4.033906 4.571038 29 C 7.848730 3.620304 2.356024 4.946771 5.044696 30 C 6.926965 2.346885 3.614200 4.797123 4.627075 31 C 5.594289 1.355584 4.073176 3.684670 3.620958 32 H 7.995289 6.872211 6.520279 4.708731 3.122896 33 H 6.727695 3.342510 4.857883 4.248774 2.133473 34 H 4.076002 4.769018 5.747061 0.978935 3.238999 35 H 2.859140 2.265269 6.244623 3.361279 4.105005 36 H 2.450968 7.214965 10.599816 6.001007 6.794081 37 H 4.426846 8.678263 11.294535 6.499052 7.204668 38 H 6.776532 10.749974 12.579432 7.892440 8.703902 39 H 7.115615 9.692778 9.656669 5.724394 7.419422 40 H 4.911229 7.321542 7.913941 3.566888 5.595371 41 H 6.561541 4.514795 2.592937 2.248800 3.694724 42 H 8.887553 4.508484 2.599922 5.991655 6.007343 43 H 7.369020 2.559813 4.514188 5.767159 5.363691 44 H 4.107650 2.313170 6.129205 3.365007 2.072306 45 H 3.473253 3.845171 6.735419 2.717107 2.046701 46 H 4.221815 4.646445 5.538027 2.604615 5.144910 47 H 3.518568 4.379053 6.626820 3.933538 5.938517 48 H 4.646173 3.474805 4.927623 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431046 6.391814 0.000000 9 N 9.085144 11.164524 7.616794 0.000000 10 C 1.321610 1.358164 5.711700 9.852670 0.000000 11 C 2.203357 1.322123 5.622928 11.242237 2.086688 12 C 2.430739 3.595058 3.343916 9.959341 3.466979 13 C 3.268100 4.342754 2.936112 9.932266 4.233654 14 C 4.599726 5.839199 2.466887 10.018996 5.691439 15 C 5.704693 6.833711 3.156097 10.326848 6.707642 16 C 4.712097 6.398679 1.304333 8.879888 5.969638 17 C 5.998765 8.002780 2.305024 7.760158 7.319219 18 C 5.209802 7.322974 1.376178 6.856057 6.514283 19 C 8.155800 10.294410 6.471121 1.163372 9.010094 20 C 5.577827 7.807471 2.454857 5.389419 6.800967 21 C 6.465020 8.721717 3.724419 4.831549 7.651683 22 C 7.178007 9.432656 4.867731 3.509080 8.254512 23 C 7.109533 9.314026 5.075016 2.592271 8.085181 24 C 6.310912 8.461224 4.238823 3.509214 7.280952 25 C 5.494691 7.669264 2.858277 4.832110 6.598626 26 C 3.955454 4.229446 4.394130 11.252565 4.539593 27 C 4.283715 4.257605 5.156639 11.401320 4.590544 28 C 5.347318 4.780141 6.511548 12.710150 5.399582 29 C 6.047909 5.251582 7.185710 13.808743 6.091069 30 C 5.820411 5.224348 6.662942 13.694752 6.051945 31 C 4.844070 4.732861 5.331290 12.482491 5.326501 32 H 2.100660 2.150703 6.337823 9.554319 1.081679 33 H 3.230893 2.150493 6.104619 12.184565 3.146808 34 H 3.245664 4.995464 1.870688 8.083820 4.361176 35 H 5.084542 6.084247 3.317759 10.924785 6.118689 36 H 6.862837 8.894427 3.349041 7.722185 8.172640 37 H 6.827095 9.044425 4.066043 5.637505 8.043341 38 H 7.998368 10.238886 5.828089 3.490270 9.046040 39 H 6.583330 8.611402 4.881051 3.490887 7.425943 40 H 5.112956 7.166225 2.511536 5.648129 6.184431 41 H 4.070490 4.330618 4.901802 10.585483 4.386827 42 H 6.984900 5.956873 8.262009 14.806541 6.898210 43 H 6.625571 5.913549 7.425713 14.613676 6.835778 44 H 3.262951 3.967108 4.052262 10.891591 4.125074 45 H 2.528188 4.201304 2.746049 9.134565 3.763265 46 H 5.591810 6.854570 2.958832 9.579604 6.576968 47 H 6.618225 7.837110 3.472625 10.541182 7.685543 48 H 6.028577 6.809863 4.157305 11.270450 6.879822 11 12 13 14 15 11 C 0.000000 12 C 2.515666 0.000000 13 C 3.325136 1.554211 0.000000 14 C 4.741590 2.544816 1.562845 0.000000 15 C 5.811383 3.913723 2.553596 1.532998 0.000000 16 C 5.414192 2.953197 2.505704 1.501892 2.481009 17 C 7.163188 4.732707 4.781185 3.914677 4.691749 18 C 6.620820 4.331970 4.226437 3.661897 4.345060 19 C 10.283940 8.883719 8.850378 8.888765 9.227566 20 C 7.323156 5.299765 5.225423 4.916014 5.463380 21 C 8.297302 6.323695 6.461968 6.129584 6.763484 22 C 9.169041 7.399761 7.522646 7.323796 7.871667 23 C 9.172322 7.598245 7.554880 7.514457 7.902493 24 C 8.301193 6.773174 6.532759 6.569449 6.830695 25 C 7.334536 5.583035 5.284158 5.209680 5.523122 26 C 3.186991 2.502847 1.520205 2.534761 3.001302 27 C 3.558682 3.558897 2.529422 3.631764 3.688051 28 C 4.185994 4.691687 3.804272 4.784156 4.697498 29 C 4.493381 5.048922 4.347065 5.135737 5.137933 30 C 4.198645 4.366754 3.844404 4.425712 4.665961 31 C 3.550105 3.092092 2.557060 3.118744 3.624876 32 H 3.131345 4.454289 5.157419 6.596353 7.553058 33 H 1.080664 2.847369 3.527443 4.801008 5.821622 34 H 4.367849 2.664205 1.921353 2.471338 3.047989 35 H 4.861881 2.744814 2.170122 1.093028 2.158158 36 H 8.081409 5.685955 5.839994 4.953252 5.697585 37 H 8.536321 6.468908 6.753566 6.299204 7.052297 38 H 10.000310 8.254363 8.482528 8.257728 8.857440 39 H 8.558310 7.242859 6.880264 7.044927 7.164096 40 H 6.801307 5.117921 4.578768 4.582147 4.735613 41 H 3.866235 3.802878 2.723067 3.875151 3.838122 42 H 5.317320 6.094078 5.431388 6.189476 6.109229 43 H 4.861307 5.049463 4.694528 5.099566 5.379331 44 H 2.727154 1.090495 2.193533 2.810507 4.225311 45 H 3.309752 1.091108 2.181672 2.753608 4.188534 46 H 5.989653 4.211117 2.772593 2.166578 1.092407 47 H 6.772783 4.711350 3.507551 2.172200 1.092936 48 H 5.768931 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032128 2.500736 3.716767 1.403224 22 C 5.971891 4.410131 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532229 4.942895 3.760036 2.451131 2.424764 25 C 4.148634 3.760448 2.481929 3.717060 1.403020 26 C 3.850539 6.217349 5.715419 10.201495 6.704822 27 C 4.868684 7.214055 6.515481 10.418055 7.307863 28 C 6.128998 8.515352 7.874788 11.750003 8.692425 29 C 6.577152 8.977099 8.523773 12.808451 9.494578 30 C 5.864868 8.202111 7.933818 12.641159 9.044729 31 C 4.514114 6.830391 6.574635 11.406107 7.713062 32 H 6.760687 7.930259 7.035226 8.807465 7.110781 33 H 5.676589 7.563479 7.156861 11.195682 8.010055 34 H 2.411574 4.130465 3.107317 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611670 2.942312 37 H 4.824471 2.746865 2.727993 4.584371 2.163250 38 H 6.862316 5.077541 4.648186 2.673236 3.408985 39 H 6.175244 5.882381 4.631241 2.673440 3.409786 40 H 3.767091 4.026925 2.681443 4.593204 2.153046 41 H 4.889046 7.109844 6.235673 9.645634 6.838941 42 H 7.644930 10.048614 9.603722 13.823510 10.567167 43 H 6.510230 8.766094 8.639192 13.541786 9.826110 44 H 3.358536 5.079302 4.952739 9.799775 6.063222 45 H 2.559668 3.873059 3.486729 8.044824 4.416082 46 H 2.756278 4.797540 4.168466 8.517335 5.049762 47 H 2.702842 4.532559 4.420773 9.432612 5.596549 48 H 3.435154 5.726779 5.396696 10.188786 6.502496 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967755 8.999351 8.948746 7.848952 6.649165 27 C 8.626413 9.519902 9.267743 8.056530 6.988397 28 C 10.012710 10.904176 10.626539 9.394508 8.353501 29 C 10.779934 11.772543 11.621584 10.443298 9.318884 30 C 10.267464 11.363467 11.376514 10.290894 9.073314 31 C 8.911966 10.034645 10.110560 9.076335 7.823790 32 H 7.870872 8.303515 8.027299 7.276906 6.788522 33 H 9.013803 9.972186 10.032682 9.142581 8.093484 34 H 5.029112 5.919983 5.767523 4.660868 3.470312 35 H 6.798025 8.064149 8.383623 7.524477 6.151319 36 H 2.940066 4.261570 5.278892 5.290526 4.290614 37 H 1.085424 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159207 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173517 8.950668 8.566808 7.304550 6.340155 42 H 11.858483 12.838620 12.658135 11.460026 10.359181 43 H 11.003506 12.152391 12.248221 11.207622 9.956462 44 H 7.008758 8.164215 8.485001 7.726917 6.498092 45 H 5.334776 6.432234 6.740318 6.042848 4.862298 46 H 6.414295 7.393192 7.255125 6.088672 4.861375 47 H 6.810868 7.960174 8.092013 7.109737 5.797925 48 H 7.817835 8.910154 8.888501 7.764009 6.487893 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726731 2.397744 1.386510 32 H 5.505309 5.409696 6.183871 6.968693 7.043640 33 H 3.030669 3.512086 3.879373 3.860352 3.416334 34 H 3.192537 3.612401 4.998989 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102167 36 H 7.271777 8.289731 9.586773 10.019103 9.199823 37 H 8.272263 9.072988 10.446406 11.099579 10.462146 38 H 9.974968 10.538948 11.924225 12.763891 12.310525 39 H 8.074745 8.095902 9.377901 10.519144 10.509581 40 H 5.839964 6.066711 7.409627 8.421519 8.264755 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978428 4.908927 4.961398 4.031806 45 H 3.453183 4.464926 5.683818 6.108720 5.414065 46 H 3.329985 3.685398 4.785851 5.490955 5.257437 47 H 4.009113 4.748894 5.679456 6.002246 5.433259 48 H 2.665063 3.207691 3.966856 4.283290 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.360991 0.000000 33 H 2.965043 4.162949 0.000000 34 H 4.428195 4.989121 4.939237 0.000000 35 H 2.822374 7.099862 4.712152 3.477653 0.000000 36 H 7.829596 8.735637 8.487385 5.170400 5.219459 37 H 9.082720 8.330955 9.187293 5.557949 6.815581 38 H 10.966893 9.052516 10.808155 6.942223 8.936789 39 H 9.373924 7.330101 9.424449 4.961406 8.060590 40 H 7.073567 6.440806 7.518553 2.702751 5.604252 41 H 3.371261 5.056061 4.098365 3.176404 4.531536 42 H 3.392062 7.725345 4.622353 6.934255 6.071687 43 H 2.137792 7.847867 3.938388 6.552724 4.573020 44 H 2.798014 5.163449 2.683086 3.642084 2.564052 45 H 4.096692 4.614391 3.792524 2.553043 3.056115 46 H 4.259932 7.311398 6.160082 2.614723 3.063811 47 H 4.433113 8.530623 6.745534 3.861266 2.517166 48 H 3.079325 7.764578 5.621805 3.716575 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726922 2.462430 0.000000 39 H 6.304287 4.964000 4.308053 0.000000 40 H 4.757450 4.302352 4.962821 2.477660 0.000000 41 H 8.185045 8.731389 9.990723 7.242125 5.376630 42 H 11.087237 12.184100 13.834458 11.493619 9.442181 43 H 9.715363 11.115010 13.068763 11.478060 9.187952 44 H 5.965136 7.011276 8.965110 8.253661 6.074907 45 H 4.771753 5.428778 7.244229 6.627705 4.575784 46 H 5.813792 6.860508 8.424272 6.308076 3.967234 47 H 5.432609 7.011650 8.900196 7.514960 5.116657 48 H 6.732034 8.111481 9.907133 8.017540 5.634211 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958046 4.510629 0.000000 45 H 4.539420 7.164354 6.068055 1.773115 0.000000 46 H 3.523769 6.454823 6.092443 4.758594 4.400917 47 H 4.916923 6.925444 6.014078 4.910570 4.845286 48 H 3.563214 5.188127 4.585722 4.419875 4.745975 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8430614592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7886528360 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1118. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1317. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3093 1478. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 A.U. after 2 cycles NFock= 2 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 -0.000000221 -0.000002999 -0.000001934 2 9 -0.000000430 -0.000001634 -0.000001065 3 9 0.000002171 0.000002577 0.000001219 4 8 0.000000688 0.000000845 0.000000213 5 7 -0.000001880 0.000000808 0.000000718 6 7 -0.000002423 0.000001562 0.000001178 7 7 -0.000002558 0.000002307 0.000001951 8 7 0.000000217 -0.000000937 -0.000000548 9 7 0.000000102 0.000002075 0.000001236 10 6 -0.000002678 0.000002207 0.000001943 11 6 -0.000002744 0.000000774 0.000001242 12 6 -0.000001509 -0.000000443 -0.000000001 13 6 0.000000055 0.000000175 -0.000000334 14 6 0.000000706 -0.000001510 -0.000000884 15 6 0.000002398 -0.000001025 -0.000001051 16 6 0.000000514 -0.000001646 -0.000001075 17 6 -0.000000310 -0.000002553 -0.000001483 18 6 0.000000286 -0.000001364 -0.000000946 19 6 0.000000403 0.000001317 0.000001154 20 6 0.000000014 -0.000000658 -0.000000426 21 6 -0.000000670 -0.000000984 -0.000000782 22 6 -0.000000731 -0.000000324 -0.000000080 23 6 -0.000000073 0.000000836 0.000000367 24 6 0.000000827 0.000001187 0.000000448 25 6 0.000000560 0.000000535 0.000000233 26 6 0.000000676 0.000000014 0.000000024 27 6 0.000001110 0.000001268 0.000000587 28 6 0.000001342 0.000001480 0.000000990 29 6 0.000001234 0.000000801 0.000000217 30 6 0.000000428 -0.000000238 -0.000000277 31 6 -0.000000027 -0.000000591 -0.000000125 32 1 -0.000003022 0.000003104 0.000002411 33 1 -0.000002305 0.000000701 0.000000762 34 1 0.000000520 0.000000315 0.000000310 35 1 0.000000339 -0.000002025 -0.000001342 36 1 -0.000000726 -0.000003141 -0.000001836 37 1 -0.000001307 -0.000001869 -0.000000923 38 1 -0.000001207 -0.000000647 -0.000000167 39 1 0.000001418 0.000001975 0.000001039 40 1 0.000001365 0.000000748 0.000000235 41 1 0.000001438 0.000001833 0.000000879 42 1 0.000001332 0.000001091 0.000000452 43 1 0.000000118 -0.000000856 -0.000000604 44 1 -0.000001820 -0.000001015 -0.000000304 45 1 -0.000001618 -0.000000616 -0.000000107 46 1 0.000002693 -0.000000460 -0.000000749 47 1 0.000002703 -0.000001997 -0.000001701 48 1 0.000002601 -0.000001003 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003141 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 0.000000334 RMS 0.000000065 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= 7.28D-12 DEPred=-5.31D-12 R=-1.37D+00 Trust test=-1.37D+00 RLast= 2.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00211 0.00309 0.00352 0.00419 0.00804 Eigenvalues --- 0.00876 0.01046 0.01307 0.01543 0.01649 Eigenvalues --- 0.01806 0.01887 0.02049 0.02064 0.02125 Eigenvalues --- 0.02133 0.02148 0.02168 0.02172 0.02184 Eigenvalues --- 0.02194 0.02203 0.02206 0.02217 0.02225 Eigenvalues --- 0.02230 0.02241 0.02245 0.02287 0.02342 Eigenvalues --- 0.02474 0.02484 0.02524 0.03178 0.04643 Eigenvalues --- 0.04732 0.04886 0.05177 0.05482 0.05550 Eigenvalues --- 0.05634 0.05961 0.06029 0.06734 0.07039 Eigenvalues --- 0.07271 0.08474 0.08514 0.09433 0.12547 Eigenvalues --- 0.14883 0.15487 0.15799 0.15914 0.15995 Eigenvalues --- 0.15999 0.16001 0.16002 0.16009 0.16011 Eigenvalues --- 0.16039 0.16083 0.16144 0.16725 0.18436 Eigenvalues --- 0.19146 0.20204 0.20762 0.22021 0.22042 Eigenvalues --- 0.22540 0.22907 0.23351 0.23555 0.23904 Eigenvalues --- 0.24123 0.24694 0.24924 0.24961 0.25003 Eigenvalues --- 0.25112 0.25255 0.25568 0.25834 0.26729 Eigenvalues --- 0.27655 0.28720 0.29497 0.30084 0.30466 Eigenvalues --- 0.32049 0.33320 0.34436 0.34453 0.34580 Eigenvalues --- 0.34689 0.34743 0.34864 0.34954 0.35291 Eigenvalues --- 0.35361 0.35393 0.35425 0.35428 0.35448 Eigenvalues --- 0.35652 0.35896 0.35919 0.36486 0.36855 Eigenvalues --- 0.40928 0.41221 0.41707 0.42096 0.42310 Eigenvalues --- 0.43269 0.43801 0.45368 0.46241 0.46463 Eigenvalues --- 0.46767 0.47046 0.47080 0.47273 0.47328 Eigenvalues --- 0.47850 0.48338 0.49687 0.50709 0.52109 Eigenvalues --- 0.52836 0.54072 0.54733 0.56494 0.59596 Eigenvalues --- 0.64241 0.67528 1.26352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-4.84057536D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11241602D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 -0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 -0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 -0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91416 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89004 A30 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 -0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89459 -0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 -0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 -0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 -0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 -0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 -0.00000 0.00000 -0.00001 -0.00001 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82475 -0.00000 0.00000 -0.00000 -0.00000 -0.82475 D7 -2.93202 0.00000 0.00000 0.00000 0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 -0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09593 0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55337 0.00000 0.00000 -0.00001 -0.00001 -1.55338 D15 2.59042 -0.00000 0.00000 -0.00001 -0.00001 2.59040 D16 0.54158 -0.00000 0.00000 -0.00001 -0.00001 0.54157 D17 1.48100 0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 0.00000 0.00000 0.00001 0.00001 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 0.00001 0.00001 -0.03433 D49 -3.13695 -0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00001 0.00001 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98309 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 0.00000 0.00000 0.00000 0.00000 0.99983 D63 2.33833 0.00000 0.00000 0.00001 0.00001 2.33835 D64 -0.80525 0.00000 0.00000 0.00001 0.00001 -0.80524 D65 -1.81010 0.00000 0.00000 0.00001 0.00001 -1.81008 D66 1.32951 -0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27574 0.00000 0.00000 0.00001 0.00001 0.27576 D68 -2.86784 -0.00000 0.00000 0.00000 0.00000 -2.86783 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 -0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00003 0.00003 2.85479 D74 -0.28468 0.00000 0.00000 0.00003 0.00003 -0.28465 D75 -0.29985 0.00000 0.00000 0.00003 0.00003 -0.29983 D76 2.84388 0.00000 0.00000 0.00003 0.00003 2.84391 D77 3.13309 -0.00000 0.00000 0.00000 0.00000 3.13309 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03254 D103 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.212623D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995290 7.984974 6.706994 2 9 0 -2.013252 10.796970 2.824115 3 9 0 2.464987 9.474893 0.055327 4 8 0 1.049349 8.394184 4.508631 5 7 0 1.082641 11.161254 5.094712 6 7 0 2.109841 10.877141 5.921975 7 7 0 2.698309 12.493211 4.451685 8 7 0 -0.529507 7.361462 6.476909 9 7 0 3.814722 4.262553 11.911981 10 6 0 3.050897 11.702711 5.498300 11 6 0 1.451419 12.117201 4.223883 12 6 0 -0.144329 10.404387 5.144989 13 6 0 -0.083827 9.167765 4.205479 14 6 0 -1.387560 8.322391 4.373128 15 6 0 -1.376800 7.100114 3.447923 16 6 0 -1.519750 7.874611 5.800608 17 6 0 -2.201352 7.297015 8.062443 18 6 0 -0.888215 7.035636 7.764943 19 6 0 3.015738 4.734975 11.210641 20 6 0 0.111598 6.450096 8.664309 21 6 0 -0.089933 6.416660 10.052583 22 6 0 0.857120 5.851865 10.892021 23 6 0 2.034203 5.314812 10.349171 24 6 0 2.251438 5.349851 8.964352 25 6 0 1.294790 5.913961 8.134138 26 6 0 0.063572 9.644278 2.769433 27 6 0 1.204413 9.322822 2.034220 28 6 0 1.351646 9.799475 0.739525 29 6 0 0.395573 10.598716 0.128774 30 6 0 -0.748001 10.925736 0.851697 31 6 0 -0.893004 10.448042 2.145217 32 1 0 4.024843 11.739386 5.967462 33 1 0 0.788549 12.504021 3.463088 34 1 0 0.848974 7.941037 5.352918 35 1 0 -2.242249 8.957274 4.125862 36 1 0 -2.739501 7.104846 8.980138 37 1 0 -0.985624 6.851325 10.484960 38 1 0 0.697348 5.831354 11.965102 39 1 0 3.163205 4.933207 8.548641 40 1 0 1.454092 5.936175 7.061436 41 1 0 1.973096 8.705224 2.482047 42 1 0 0.544961 10.954407 -0.884954 43 1 0 -1.528246 11.547356 0.425295 44 1 0 -0.975334 11.056840 4.874960 45 1 0 -0.275442 10.079372 6.178281 46 1 0 -0.498785 6.482921 3.651678 47 1 0 -2.274112 6.495446 3.601929 48 1 0 -1.346568 7.413065 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893718 0.000000 3 F 8.733794 5.428508 0.000000 4 O 4.621618 4.241520 4.796236 0.000000 5 N 5.414585 3.856536 5.490911 2.828653 0.000000 6 N 5.919733 5.157815 6.042349 3.047500 1.349156 7 N 7.604451 5.265455 5.337851 4.418634 2.190427 8 N 2.553779 5.229447 7.393937 2.726430 4.352920 9 N 9.344761 12.619556 13.021924 8.917806 10.076284 10 C 7.199922 5.798037 5.910365 3.991489 2.080886 11 C 6.558533 3.963118 5.038449 3.755475 1.344684 12 C 4.052332 3.005570 5.794579 2.422959 1.442509 13 C 4.016614 2.878395 4.880015 1.405139 2.474952 14 C 2.854045 2.985711 5.900321 2.441729 3.831674 15 C 3.744867 3.802756 5.648771 2.947188 5.025299 16 C 1.735205 4.200385 7.172676 2.922230 4.251206 17 C 1.714895 6.302788 9.520072 4.939677 5.875745 18 C 2.541705 6.310715 8.753978 4.025342 5.294821 19 C 8.183996 11.505318 12.133062 7.885014 9.079566 20 C 3.979910 7.584073 9.423503 4.682789 5.989988 21 C 4.700390 8.668161 10.762227 5.995329 6.961795 22 C 6.075003 9.888589 11.538869 6.873718 7.864430 23 C 6.759513 10.151966 11.111034 6.675656 7.918062 24 C 6.290286 9.249929 9.819995 5.528692 7.079026 25 C 4.972989 7.936200 8.905998 4.399552 6.067718 26 C 5.254933 2.375897 3.627927 2.357817 2.957472 27 C 6.423563 3.626350 2.351210 2.647475 3.572293 28 C 7.602563 4.082040 1.346480 4.033905 4.571046 29 C 7.848731 3.620304 2.356024 4.946769 5.044705 30 C 6.926968 2.346885 3.614200 4.797122 4.627083 31 C 5.594294 1.355584 4.073176 3.684670 3.620962 32 H 7.995298 6.872217 6.520308 4.708729 3.122896 33 H 6.727715 3.342514 4.857870 4.248757 2.133473 34 H 4.076005 4.769018 5.747059 0.978935 3.238993 35 H 2.859140 2.265274 6.244618 3.361279 4.105008 36 H 2.450966 7.214973 10.599815 6.001012 6.794097 37 H 4.426843 8.678287 11.294559 6.499079 7.204719 38 H 6.776529 10.749992 12.579454 7.892462 8.703938 39 H 7.115617 9.692761 9.656646 5.724372 7.419363 40 H 4.911233 7.321522 7.913912 3.566853 5.595305 41 H 6.561539 4.514795 2.592937 2.248799 3.694728 42 H 8.887553 4.508484 2.599922 5.991653 6.007354 43 H 7.369025 2.559814 4.514188 5.767159 5.363699 44 H 4.107667 2.313174 6.129212 3.365007 2.072307 45 H 3.473271 3.845173 6.735422 2.717105 2.046700 46 H 4.221807 4.646449 5.538013 2.604614 5.144906 47 H 3.518554 4.379058 6.626806 3.933536 5.938516 48 H 4.646166 3.474809 4.927608 3.338424 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431039 6.391805 0.000000 9 N 9.085129 11.164503 7.616795 0.000000 10 C 1.321610 1.358164 5.711691 9.852649 0.000000 11 C 2.203357 1.322124 5.622922 11.242221 2.086688 12 C 2.430737 3.595058 3.343915 9.959337 3.466979 13 C 3.268104 4.342751 2.936112 9.932268 4.233654 14 C 4.599727 5.839198 2.466888 10.018998 5.691439 15 C 5.704694 6.833707 3.156100 10.326855 6.707641 16 C 4.712096 6.398678 1.304333 8.879889 5.969636 17 C 5.998774 8.002793 2.305024 7.760158 7.319228 18 C 5.209801 7.322974 1.376178 6.856057 6.514281 19 C 8.155786 10.294390 6.471122 1.163372 9.010073 20 C 5.577822 7.807464 2.454857 5.389420 6.800959 21 C 6.465046 8.721744 3.724422 4.831549 7.651708 22 C 7.178027 9.432675 4.867733 3.509080 8.254531 23 C 7.109521 9.314010 5.075017 2.592271 8.085164 24 C 6.310867 8.461173 4.238822 3.509215 7.280898 25 C 5.494646 7.669215 2.858274 4.832111 6.598574 26 C 3.955463 4.229448 4.394130 11.252568 4.539600 27 C 4.283730 4.257608 5.156637 11.401324 4.590558 28 C 5.347337 4.780151 6.511546 12.710154 5.399601 29 C 6.047926 5.251596 7.185708 13.808747 6.091088 30 C 5.820424 5.224360 6.662942 13.694755 6.051960 31 C 4.844079 4.732868 5.331291 12.482493 5.326510 32 H 2.100660 2.150703 6.337812 9.554292 1.081679 33 H 3.230893 2.150493 6.104613 12.184552 3.146808 34 H 3.245662 4.995453 1.870688 8.083824 4.361169 35 H 5.084544 6.084251 3.317759 10.924786 6.118692 36 H 6.862849 8.894444 3.349041 7.722187 8.172654 37 H 6.827146 9.044481 4.066048 5.637504 8.043396 38 H 7.998405 10.238926 5.828092 3.490270 9.046079 39 H 6.583260 8.611320 4.881047 3.490888 7.425859 40 H 5.112879 7.166142 2.511530 5.648130 6.184345 41 H 4.070507 4.330618 4.901800 10.585488 4.386840 42 H 6.984919 5.956891 8.262008 14.806546 6.898232 43 H 6.625583 5.913563 7.425714 14.613679 6.835793 44 H 3.262948 3.967111 4.052261 10.891585 4.125074 45 H 2.528182 4.201303 2.746045 9.134558 3.763261 46 H 5.591811 6.854561 2.958836 9.579612 6.576964 47 H 6.618226 7.837107 3.472628 10.541189 7.685542 48 H 6.028580 6.809859 4.157307 11.270457 6.879823 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325131 1.554211 0.000000 14 C 4.741588 2.544818 1.562844 0.000000 15 C 5.811377 3.913724 2.553596 1.532998 0.000000 16 C 5.414192 2.953199 2.505705 1.501892 2.481009 17 C 7.163202 4.732720 4.781190 3.914677 4.691742 18 C 6.620823 4.331975 4.226440 3.661898 4.345059 19 C 10.283926 8.883715 8.850380 8.888767 9.227571 20 C 7.323153 5.299767 5.225426 4.916014 5.463381 21 C 8.297329 6.323718 6.461984 6.129588 6.763481 22 C 9.169061 7.399779 7.522660 7.323800 7.871665 23 C 9.172311 7.598242 7.554882 7.514458 7.902498 24 C 8.301150 6.773151 6.532748 6.569447 6.830704 25 C 7.334495 5.583010 5.284145 5.209677 5.523130 26 C 3.186988 2.502849 1.520204 2.534760 3.001299 27 C 3.558678 3.558900 2.529422 3.631760 3.688042 28 C 4.185995 4.691692 3.804272 4.784151 4.697488 29 C 4.493387 5.048927 4.347065 5.135733 5.137925 30 C 4.198651 4.366758 3.844404 4.425711 4.665958 31 C 3.550108 3.092095 2.557060 3.118744 3.624876 32 H 3.131345 4.454288 5.157421 6.596353 7.553058 33 H 1.080664 2.847370 3.527434 4.801006 5.821614 34 H 4.367838 2.664203 1.921352 2.471336 3.047987 35 H 4.861885 2.744817 2.170122 1.093028 2.158158 36 H 8.081428 5.685971 5.840000 4.953251 5.697576 37 H 8.536375 6.468950 6.753592 6.299212 7.052290 38 H 10.000348 8.254392 8.482548 8.257734 8.857436 39 H 8.558243 7.242820 6.880244 7.044923 7.164109 40 H 6.801235 5.117875 4.578740 4.582141 4.735629 41 H 3.866229 3.802880 2.723067 3.875146 3.838111 42 H 5.317328 6.094084 5.431388 6.189473 6.109220 43 H 4.861317 5.049467 4.694528 5.099566 5.379329 44 H 2.727159 1.090495 2.193535 2.810512 4.225316 45 H 3.309753 1.091108 2.181671 2.753609 4.188535 46 H 5.989643 4.211117 2.772593 2.166578 1.092407 47 H 6.772779 4.711351 3.507550 2.172200 1.092936 48 H 5.768925 4.233533 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610086 5.692690 0.000000 20 C 3.590449 2.535597 1.466745 4.226048 0.000000 21 C 4.716915 3.032124 2.500736 3.716767 1.403224 22 C 5.971892 4.410127 3.771753 2.451244 2.424125 23 C 6.314474 5.205592 4.263800 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717061 1.403020 26 C 3.850539 6.217353 5.715421 10.201497 6.704824 27 C 4.868681 7.214056 6.515482 10.418059 7.307864 28 C 6.128995 8.515353 7.874788 11.750006 8.692426 29 C 6.577150 8.977101 8.523774 12.808454 9.494579 30 C 5.864868 8.202115 7.933820 12.641162 9.044731 31 C 4.514116 6.830396 6.574638 11.406109 7.713064 32 H 6.760684 7.930266 7.035222 8.807440 7.110771 33 H 5.676591 7.563496 7.156866 11.195670 8.010054 34 H 2.411574 4.130469 3.107321 7.020444 3.705663 35 H 2.121070 4.272563 4.332322 9.781019 5.694211 36 H 3.491381 1.081063 2.215570 6.611672 2.942314 37 H 4.824475 2.746857 2.727993 4.584371 2.163250 38 H 6.862318 5.077536 4.648186 2.673236 3.408985 39 H 6.175242 5.882385 4.631241 2.673441 3.409786 40 H 3.767089 4.026931 2.681444 4.593204 2.153046 41 H 4.889042 7.109844 6.235672 9.645638 6.838942 42 H 7.644927 10.048615 9.603723 13.823513 10.567168 43 H 6.510232 8.766099 8.639195 13.541788 9.826113 44 H 3.358541 5.079315 4.952744 9.799770 6.063223 45 H 2.559670 3.873074 3.486734 8.044818 4.416082 46 H 2.756278 4.797533 4.168465 8.517342 5.049763 47 H 2.702841 4.532548 4.420770 9.432618 5.596549 48 H 3.435153 5.726774 5.396695 10.188792 6.502497 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403082 0.000000 24 C 2.793626 2.431471 1.402192 0.000000 25 C 2.418800 2.793085 2.410826 1.386597 0.000000 26 C 7.967770 8.999364 8.948748 7.848942 6.649153 27 C 8.626428 9.519916 9.267746 8.056518 6.988384 28 C 10.012724 10.904190 10.626542 9.394496 8.353488 29 C 10.779948 11.772557 11.621586 10.443287 9.318872 30 C 10.267478 11.363480 11.376517 10.290884 9.073303 31 C 8.911981 10.034658 10.110562 9.076325 7.823779 32 H 7.870897 8.303533 8.027277 7.276845 6.788465 33 H 9.013830 9.972207 10.032672 9.142543 8.093447 34 H 5.029128 5.919997 5.767527 4.660859 3.470299 35 H 6.798029 8.064152 8.383624 7.524474 6.151315 36 H 2.940059 4.261565 5.278894 5.290532 4.290621 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159207 1.085231 2.150504 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173532 8.950682 8.566811 7.304538 6.340140 42 H 11.858497 12.838634 12.658137 11.460015 10.359169 43 H 11.003520 12.152404 12.248223 11.207612 9.956452 44 H 7.008779 8.164231 8.484997 7.726895 6.498070 45 H 5.334800 6.432251 6.740313 6.042821 4.862269 46 H 6.414291 7.393191 7.255130 6.088684 4.861386 47 H 6.810858 7.960167 8.092018 7.109752 5.797940 48 H 7.817833 8.910154 8.888506 7.764017 6.487900 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391877 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505319 5.409714 6.183895 6.968716 7.043657 33 H 3.030656 3.512070 3.879361 3.860346 3.416333 34 H 3.192535 3.612398 4.998987 5.878818 5.632028 35 H 2.762007 4.048218 5.009258 5.062523 4.102167 36 H 7.271781 8.289732 9.586773 10.019105 9.199827 37 H 8.272288 9.073013 10.446431 11.099604 10.462171 38 H 9.974988 10.538970 11.924247 12.763912 12.310545 39 H 8.074724 8.095880 9.377879 10.519123 10.509562 40 H 5.839937 6.066681 7.409598 8.421493 8.264731 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165302 43 H 3.413293 3.873580 3.383432 2.165392 1.084903 44 H 2.740055 3.978432 4.908934 4.961406 4.031813 45 H 3.453184 4.464928 5.683821 6.108724 5.414068 46 H 3.329983 3.685389 4.785841 5.490947 5.257434 47 H 4.009110 4.748885 5.679445 6.002237 5.433255 48 H 2.665060 3.207680 3.966844 4.283280 3.885552 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428194 4.989115 4.939224 0.000000 35 H 2.822376 7.099864 4.712156 3.477651 0.000000 36 H 7.829601 8.735648 8.487407 5.170406 5.219458 37 H 9.082745 8.331009 9.187346 5.557974 6.815589 38 H 10.966912 9.052555 10.808193 6.942243 8.936794 39 H 9.373904 7.330006 9.424387 4.961387 8.060585 40 H 7.073543 6.440715 7.518488 2.702716 5.604246 41 H 3.371261 5.056078 4.098347 3.176402 4.531532 42 H 3.392062 7.725372 4.622349 6.934253 6.071685 43 H 2.137792 7.847884 3.938393 6.552723 4.573021 44 H 2.798019 5.163448 2.683095 3.642083 2.564059 45 H 4.096694 4.614385 3.792528 2.553040 3.056117 46 H 4.259932 7.311395 6.160068 2.614722 3.063811 47 H 4.433113 8.530621 6.745528 3.861264 2.517165 48 H 3.079324 7.764579 5.621794 3.716573 2.482325 36 37 38 39 40 36 H 0.000000 37 H 2.324832 0.000000 38 H 4.726914 2.462429 0.000000 39 H 6.304296 4.964000 4.308054 0.000000 40 H 4.757461 4.302352 4.962821 2.477659 0.000000 41 H 8.185045 8.731413 9.990745 7.242102 5.376597 42 H 11.087239 12.184125 13.834480 11.493597 9.442155 43 H 9.715368 11.115035 13.068783 11.478042 9.187930 44 H 5.965151 7.011316 8.965137 8.253625 6.074866 45 H 4.771771 5.428824 7.244258 6.627663 4.575733 46 H 5.813783 6.860500 8.424268 6.308093 3.967254 47 H 5.432595 7.011630 8.900183 7.514983 5.116686 48 H 6.732026 8.111477 9.907131 8.017551 5.634223 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466472 5.958054 4.510636 0.000000 45 H 4.539421 7.164359 6.068059 1.773115 0.000000 46 H 3.523757 6.454815 6.092441 4.758598 4.400916 47 H 4.916913 6.925434 6.014076 4.910576 4.845286 48 H 3.563202 5.188116 4.585719 4.419880 4.745975 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737406 0.0661748 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8428630996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7884544977 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2847 1482. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3093 1478. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000069 -0.000003070 -0.000001720 2 9 -0.000000333 -0.000001692 -0.000000932 3 9 0.000002248 0.000002574 0.000001210 4 8 0.000000802 0.000000633 0.000000332 5 7 -0.000002066 0.000001113 0.000000616 6 7 -0.000001877 0.000001287 0.000001523 7 7 -0.000003060 0.000002072 0.000001668 8 7 0.000000335 -0.000000716 -0.000000858 9 7 -0.000000031 0.000002159 0.000001091 10 6 -0.000002899 0.000002262 0.000002034 11 6 -0.000002219 0.000001244 0.000001138 12 6 -0.000001722 -0.000000845 -0.000000149 13 6 0.000000242 -0.000000038 -0.000000212 14 6 0.000000760 -0.000001365 -0.000000897 15 6 0.000002332 -0.000000998 -0.000000937 16 6 0.000000390 -0.000001837 -0.000001211 17 6 -0.000000721 -0.000002363 -0.000001635 18 6 -0.000000110 -0.000001427 -0.000000844 19 6 0.000000213 0.000001423 0.000001016 20 6 0.000000126 -0.000000666 -0.000000234 21 6 -0.000000787 -0.000001008 -0.000000486 22 6 -0.000000270 -0.000000462 -0.000000215 23 6 -0.000000051 0.000000813 0.000000504 24 6 0.000000769 0.000001099 0.000000771 25 6 0.000001006 0.000000365 0.000000099 26 6 0.000000133 0.000000252 0.000000176 27 6 0.000001474 0.000001160 0.000000443 28 6 0.000001236 0.000001599 0.000000815 29 6 0.000001034 0.000000908 0.000000291 30 6 0.000000636 -0.000000368 -0.000000236 31 6 -0.000000111 -0.000000453 -0.000000451 32 1 -0.000002951 0.000003124 0.000002468 33 1 -0.000002293 0.000000677 0.000000846 34 1 0.000000601 0.000000382 0.000000357 35 1 0.000000297 -0.000001924 -0.000001351 36 1 -0.000000570 -0.000003116 -0.000001881 37 1 -0.000001271 -0.000001812 -0.000000952 38 1 -0.000001216 -0.000000590 -0.000000204 39 1 0.000001346 0.000001959 0.000001029 40 1 0.000001295 0.000000706 0.000000191 41 1 0.000001470 0.000001801 0.000000935 42 1 0.000001339 0.000001071 0.000000523 43 1 0.000000163 -0.000000906 -0.000000555 44 1 -0.000001927 -0.000000930 -0.000000485 45 1 -0.000001694 -0.000000598 -0.000000037 46 1 0.000002699 -0.000000463 -0.000000762 47 1 0.000002703 -0.000002028 -0.000001731 48 1 0.000002599 -0.000001013 -0.000001099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003124 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 0.000000385 RMS 0.000000093 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= -1.14D-11 DEPred=-1.21D-11 R= 9.38D-01 Trust test= 9.38D-01 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00221 0.00307 0.00355 0.00470 0.00733 Eigenvalues --- 0.00885 0.01012 0.01373 0.01524 0.01649 Eigenvalues --- 0.01806 0.01887 0.02049 0.02064 0.02125 Eigenvalues --- 0.02133 0.02152 0.02169 0.02179 0.02181 Eigenvalues --- 0.02195 0.02202 0.02208 0.02217 0.02226 Eigenvalues --- 0.02231 0.02240 0.02246 0.02285 0.02338 Eigenvalues --- 0.02476 0.02485 0.02533 0.03175 0.04649 Eigenvalues --- 0.04732 0.04890 0.05191 0.05460 0.05544 Eigenvalues --- 0.05634 0.06016 0.06090 0.06714 0.07054 Eigenvalues --- 0.07198 0.08428 0.08513 0.09415 0.12542 Eigenvalues --- 0.14616 0.15570 0.15807 0.15908 0.15995 Eigenvalues --- 0.15999 0.16001 0.16002 0.16009 0.16011 Eigenvalues --- 0.16030 0.16082 0.16148 0.16723 0.18416 Eigenvalues --- 0.19166 0.20362 0.20786 0.22032 0.22176 Eigenvalues --- 0.22639 0.22920 0.23326 0.23536 0.23889 Eigenvalues --- 0.24141 0.24693 0.24922 0.24972 0.25007 Eigenvalues --- 0.25135 0.25289 0.25570 0.25826 0.26779 Eigenvalues --- 0.27465 0.28746 0.29516 0.30069 0.30443 Eigenvalues --- 0.31816 0.33360 0.34432 0.34470 0.34578 Eigenvalues --- 0.34676 0.34772 0.34847 0.34960 0.35290 Eigenvalues --- 0.35361 0.35390 0.35424 0.35439 0.35450 Eigenvalues --- 0.35652 0.35897 0.35921 0.36471 0.36851 Eigenvalues --- 0.40956 0.41178 0.41894 0.42142 0.42310 Eigenvalues --- 0.42942 0.43743 0.45368 0.46223 0.46442 Eigenvalues --- 0.46758 0.46981 0.47109 0.47293 0.47420 Eigenvalues --- 0.47843 0.48222 0.49454 0.50550 0.52349 Eigenvalues --- 0.52625 0.54168 0.54285 0.56304 0.59473 Eigenvalues --- 0.64082 0.67236 1.26471 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.04580818D-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= 2.20707287D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 -0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91416 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89004 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91402 -0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89459 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 -0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 -0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00001 0.00001 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82475 0.00000 0.00000 0.00000 0.00000 -0.82475 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93202 D8 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09593 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00001 0.00001 -1.55337 D15 2.59040 0.00000 0.00000 0.00001 0.00001 2.59041 D16 0.54157 0.00000 0.00000 0.00001 0.00001 0.54158 D17 1.48099 -0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00001 -0.00001 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94595 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 0.00000 0.00000 0.00000 0.00000 1.00380 D38 3.11689 -0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03433 -0.00000 0.00000 -0.00001 -0.00001 -0.03434 D49 -3.13695 0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00001 -0.00001 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33835 -0.00000 0.00000 -0.00002 -0.00002 2.33833 D64 -0.80524 -0.00000 0.00000 -0.00001 -0.00001 -0.80525 D65 -1.81008 -0.00000 0.00000 -0.00002 -0.00002 -1.81010 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27576 -0.00000 0.00000 -0.00002 -0.00002 0.27574 D68 -2.86783 0.00000 0.00000 -0.00001 -0.00001 -2.86784 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00003 -0.00003 2.85476 D74 -0.28465 -0.00000 0.00000 -0.00003 -0.00003 -0.28468 D75 -0.29983 -0.00000 0.00000 -0.00003 -0.00003 -0.29985 D76 2.84391 -0.00000 0.00000 -0.00003 -0.00003 2.84388 D77 3.13309 0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.027761D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995282 7.984991 6.706999 2 9 0 -2.013254 10.796952 2.824108 3 9 0 2.465009 9.474917 0.055341 4 8 0 1.049352 8.394182 4.508635 5 7 0 1.082627 11.161260 5.094712 6 7 0 2.109832 10.877150 5.921969 7 7 0 2.698279 12.493236 4.451690 8 7 0 -0.529508 7.361452 6.476906 9 7 0 3.814717 4.262529 11.911971 10 6 0 3.050878 11.702732 5.498297 11 6 0 1.451393 12.117216 4.223889 12 6 0 -0.144337 10.404381 5.144987 13 6 0 -0.083825 9.167759 4.205479 14 6 0 -1.387557 8.322382 4.373125 15 6 0 -1.376791 7.100103 3.447922 16 6 0 -1.519748 7.874605 5.800605 17 6 0 -2.201345 7.297035 8.062449 18 6 0 -0.888212 7.035639 7.764944 19 6 0 3.015734 4.734957 11.210634 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089908 6.416702 10.052587 22 6 0 0.857144 5.851903 10.892023 23 6 0 2.034201 5.314799 10.349166 24 6 0 2.251412 5.349794 8.964342 25 6 0 1.294767 5.913910 8.134131 26 6 0 0.063577 9.644274 2.769433 27 6 0 1.204425 9.322829 2.034226 28 6 0 1.351662 9.799488 0.739533 29 6 0 0.395585 10.598724 0.128780 30 6 0 -0.747994 10.925732 0.851698 31 6 0 -0.893002 10.448033 2.145215 32 1 0 4.024826 11.739414 5.967456 33 1 0 0.788517 12.504036 3.463100 34 1 0 0.848975 7.941033 5.352921 35 1 0 -2.242246 8.957262 4.125855 36 1 0 -2.739489 7.104877 8.980149 37 1 0 -0.985578 6.851408 10.484967 38 1 0 0.697391 5.831427 11.965108 39 1 0 3.163159 4.933110 8.548627 40 1 0 1.454049 5.936091 7.061424 41 1 0 1.973110 8.705236 2.482056 42 1 0 0.544977 10.954420 -0.884946 43 1 0 -1.528242 11.547348 0.425293 44 1 0 -0.975346 11.056828 4.874953 45 1 0 -0.275452 10.079368 6.178279 46 1 0 -0.498776 6.482912 3.651681 47 1 0 -2.274102 6.495433 3.601925 48 1 0 -1.346556 7.413053 2.401009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893704 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621613 4.241520 4.796239 0.000000 5 N 5.414563 3.856532 5.490901 2.828659 0.000000 6 N 5.919716 5.157811 6.042328 3.047500 1.349156 7 N 7.604429 5.265449 5.337841 4.418648 2.190427 8 N 2.553779 5.229445 7.393941 2.726430 4.352928 9 N 9.344760 12.619556 13.021919 8.917802 10.076300 10 C 7.199904 5.798031 5.910345 3.991496 2.080886 11 C 6.558509 3.963113 5.038448 3.755489 1.344684 12 C 4.052310 3.005568 5.794574 2.422961 1.442510 13 C 4.016606 2.878394 4.880016 1.405139 2.474953 14 C 2.854046 2.985707 5.900328 2.441730 3.831674 15 C 3.744879 3.802752 5.648786 2.947189 5.025301 16 C 1.735204 4.200381 7.172681 2.922229 4.251205 17 C 1.714895 6.302778 9.520074 4.939671 5.875726 18 C 2.541705 6.310709 8.753979 4.025337 5.294817 19 C 8.183995 11.505318 12.133058 7.885010 9.079580 20 C 3.979910 7.584070 9.423503 4.682785 5.989991 21 C 4.700392 8.668146 10.762212 5.995310 6.961766 22 C 6.075005 9.888577 11.538854 6.873701 7.864409 23 C 6.759512 10.151965 11.111031 6.675652 7.918073 24 C 6.290284 9.249940 9.820009 5.528705 7.079070 25 C 4.972987 7.936211 8.906014 4.399568 6.067763 26 C 5.254927 2.375896 3.627928 2.357818 2.957470 27 C 6.423563 3.626350 2.351210 2.647477 3.572288 28 C 7.602563 4.082040 1.346480 4.033907 4.571037 29 C 7.848729 3.620304 2.356024 4.946771 5.044696 30 C 6.926963 2.346885 3.614200 4.797123 4.627074 31 C 5.594286 1.355584 4.073177 3.684670 3.620957 32 H 7.995282 6.872211 6.520282 4.708735 3.122896 33 H 6.727688 3.342509 4.857881 4.248774 2.133473 34 H 4.076000 4.769018 5.747062 0.978935 3.239001 35 H 2.859139 2.265268 6.244623 3.361279 4.105005 36 H 2.450968 7.214962 10.599816 6.001005 6.794073 37 H 4.426846 8.678260 11.294532 6.499049 7.204661 38 H 6.776532 10.749973 12.579429 7.892438 8.703899 39 H 7.115614 9.692782 9.656673 5.724398 7.419433 40 H 4.911228 7.321545 7.913946 3.566893 5.595382 41 H 6.561540 4.514795 2.592937 2.248801 3.694724 42 H 8.887551 4.508484 2.599922 5.991655 6.007342 43 H 7.369018 2.559813 4.514188 5.767159 5.363690 44 H 4.107641 2.313170 6.129205 3.365007 2.072306 45 H 3.473246 3.845172 6.735418 2.717106 2.046701 46 H 4.221818 4.646446 5.538030 2.604616 5.144911 47 H 3.518575 4.379053 6.626822 3.933538 5.938517 48 H 4.646177 3.474806 4.927624 3.338425 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431049 6.391817 0.000000 9 N 9.085150 11.164532 7.616793 0.000000 10 C 1.321610 1.358164 5.711703 9.852678 0.000000 11 C 2.203357 1.322123 5.622931 11.242242 2.086688 12 C 2.430739 3.595058 3.343918 9.959344 3.466979 13 C 3.268101 4.342756 2.936113 9.932267 4.233655 14 C 4.599727 5.839200 2.466887 10.018995 5.691440 15 C 5.704694 6.833713 3.156095 10.326844 6.707644 16 C 4.712097 6.398679 1.304333 8.879888 5.969638 17 C 5.998759 8.002774 2.305024 7.760158 7.319213 18 C 5.209801 7.322973 1.376178 6.856057 6.514282 19 C 8.155806 10.294416 6.471121 1.163372 9.010101 20 C 5.577828 7.807472 2.454857 5.389419 6.800969 21 C 6.465017 8.721714 3.724419 4.831549 7.651679 22 C 7.178006 9.432655 4.867731 3.509080 8.254511 23 C 7.109539 9.314032 5.075016 2.592271 8.085187 24 C 6.310923 8.461235 4.238823 3.509214 7.280964 25 C 5.494700 7.669273 2.858277 4.832110 6.598636 26 C 3.955455 4.229448 4.394130 11.252565 4.539594 27 C 4.283716 4.257607 5.156639 11.401321 4.590547 28 C 5.347318 4.780142 6.511548 12.710150 5.399584 29 C 6.047909 5.251583 7.185710 13.808744 6.091070 30 C 5.820411 5.224348 6.662942 13.694753 6.051946 31 C 4.844071 4.732862 5.331291 12.482492 5.326502 32 H 2.100660 2.150703 6.337827 9.554329 1.081679 33 H 3.230893 2.150493 6.104620 12.184570 3.146808 34 H 3.245667 4.995468 1.870688 8.083820 4.361180 35 H 5.084543 6.084248 3.317759 10.924785 6.118690 36 H 6.862829 8.894419 3.349041 7.722185 8.172632 37 H 6.827087 9.044417 4.066042 5.637505 8.043333 38 H 7.998364 10.238882 5.828089 3.490270 9.046036 39 H 6.583345 8.611418 4.881051 3.490887 7.425961 40 H 5.112971 7.166239 2.511536 5.648129 6.184446 41 H 4.070492 4.330621 4.901803 10.585483 4.386830 42 H 6.984901 5.956874 8.262009 14.806542 6.898211 43 H 6.625571 5.913548 7.425713 14.613677 6.835778 44 H 3.262951 3.967107 4.052263 10.891594 4.125073 45 H 2.528187 4.201303 2.746050 9.134567 3.763264 46 H 5.591812 6.854573 2.958829 9.579599 6.576971 47 H 6.618227 7.837112 3.472623 10.541179 7.685545 48 H 6.028577 6.809864 4.157303 11.270446 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325137 1.554211 0.000000 14 C 4.741590 2.544816 1.562845 0.000000 15 C 5.811383 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953195 2.505703 1.501892 2.481009 17 C 7.163182 4.732701 4.781183 3.914677 4.691751 18 C 6.620819 4.331968 4.226436 3.661897 4.345060 19 C 10.283945 8.883722 8.850379 8.888764 9.227562 20 C 7.323157 5.299765 5.225423 4.916013 5.463379 21 C 8.297300 6.323692 6.461967 6.129584 6.763483 22 C 9.169040 7.399760 7.522645 7.323796 7.871665 23 C 9.172326 7.598247 7.554881 7.514456 7.902490 24 C 8.301201 6.773179 6.532762 6.569449 6.830691 25 C 7.334543 5.583040 5.284160 5.209680 5.523118 26 C 3.186992 2.502847 1.520204 2.534762 3.001302 27 C 3.558682 3.558897 2.529422 3.631765 3.688051 28 C 4.185994 4.691687 3.804272 4.784156 4.697500 29 C 4.493380 5.048922 4.347065 5.135737 5.137934 30 C 4.198644 4.366754 3.844404 4.425712 4.665962 31 C 3.550105 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157421 6.596355 7.553061 33 H 1.080664 2.847369 3.527443 4.801008 5.821622 34 H 4.367851 2.664206 1.921353 2.471337 3.047987 35 H 4.861881 2.744814 2.170122 1.093028 2.158158 36 H 8.081401 5.685949 5.839992 4.953252 5.697588 37 H 8.536315 6.468902 6.753563 6.299204 7.052298 38 H 10.000307 8.254361 8.482526 8.257728 8.857439 39 H 8.558323 7.242866 6.880268 7.044927 7.164091 40 H 6.801318 5.117929 4.578773 4.582146 4.735608 41 H 3.866236 3.802877 2.723067 3.875152 3.838122 42 H 5.317319 6.094078 5.431388 6.189477 6.109230 43 H 4.861307 5.049462 4.694528 5.099566 5.379332 44 H 2.727154 1.090495 2.193533 2.810507 4.225311 45 H 3.309752 1.091109 2.181672 2.753609 4.188534 46 H 5.989654 4.211117 2.772594 2.166578 1.092407 47 H 6.772784 4.711350 3.507551 2.172200 1.092936 48 H 5.768931 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032128 2.500736 3.716767 1.403224 22 C 5.971891 4.410131 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532229 4.942895 3.760036 2.451131 2.424764 25 C 4.148633 3.760448 2.481929 3.717060 1.403020 26 C 3.850539 6.217348 5.715418 10.201495 6.704822 27 C 4.868684 7.214054 6.515481 10.418056 7.307863 28 C 6.128998 8.515352 7.874788 11.750003 8.692425 29 C 6.577152 8.977098 8.523773 12.808452 9.494578 30 C 5.864867 8.202109 7.933818 12.641160 9.044729 31 C 4.514114 6.830388 6.574634 11.406108 7.713061 32 H 6.760687 7.930253 7.035225 8.807474 7.110784 33 H 5.676588 7.563474 7.156860 11.195686 8.010056 34 H 2.411573 4.130463 3.107316 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611670 2.942312 37 H 4.824471 2.746865 2.727993 4.584371 2.163250 38 H 6.862316 5.077541 4.648187 2.673236 3.408985 39 H 6.175244 5.882381 4.631241 2.673440 3.409786 40 H 3.767091 4.026925 2.681442 4.593205 2.153046 41 H 4.889046 7.109844 6.235673 9.645634 6.838942 42 H 7.644930 10.048613 9.603722 13.823510 10.567167 43 H 6.510230 8.766092 8.639192 13.541787 9.826110 44 H 3.358534 5.079295 4.952736 9.799777 6.063221 45 H 2.559667 3.873052 3.486727 8.044827 4.416082 46 H 2.756278 4.797542 4.168465 8.517330 5.049759 47 H 2.702843 4.532564 4.420774 9.432609 5.596549 48 H 3.435154 5.726782 5.396696 10.188782 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967754 8.999350 8.948747 7.848954 6.649167 27 C 8.626412 9.519900 9.267743 8.056532 6.988400 28 C 10.012708 10.904174 10.626539 9.394510 8.353504 29 C 10.779933 11.772542 11.621584 10.443300 9.318886 30 C 10.267463 11.363466 11.376515 10.290896 9.073316 31 C 8.911965 10.034644 10.110560 9.076337 7.823792 32 H 7.870869 8.303514 8.027306 7.276920 6.788534 33 H 9.013800 9.972186 10.032685 9.142588 8.093490 34 H 5.029110 5.919982 5.767524 4.660871 3.470315 35 H 6.798026 8.064149 8.383623 7.524477 6.151319 36 H 2.940066 4.261570 5.278892 5.290526 4.290614 37 H 1.085424 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150504 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173516 8.950666 8.566809 7.304552 6.340157 42 H 11.858482 12.838619 12.658135 11.460028 10.359183 43 H 11.003505 12.152391 12.248221 11.207624 9.956464 44 H 7.008756 8.164214 8.485003 7.726921 6.498096 45 H 5.334773 6.432233 6.740320 6.042853 4.862302 46 H 6.414293 7.393189 7.255120 6.088667 4.861370 47 H 6.810869 7.960174 8.092011 7.109732 5.797921 48 H 7.817834 8.910152 8.888498 7.764004 6.487889 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505312 5.409699 6.183874 6.968695 7.043641 33 H 3.030668 3.512085 3.879372 3.860349 3.416333 34 H 3.192537 3.612401 4.998989 5.878820 5.632029 35 H 2.762007 4.048221 5.009261 5.062525 4.102167 36 H 7.271775 8.289730 9.586771 10.019101 9.199821 37 H 8.272260 9.072985 10.446403 11.099577 10.462144 38 H 9.974966 10.538946 11.924223 12.763889 12.310523 39 H 8.074748 8.095906 9.377905 10.519148 10.509585 40 H 5.839968 6.066715 7.409631 8.421523 8.264758 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084902 44 H 2.740052 3.978428 4.908927 4.961399 4.031806 45 H 3.453183 4.464926 5.683818 6.108720 5.414065 46 H 3.329987 3.685401 4.785854 5.490958 5.257439 47 H 4.009113 4.748895 5.679457 6.002246 5.433259 48 H 2.665063 3.207691 3.966857 4.283291 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360992 0.000000 33 H 2.965041 4.162949 0.000000 34 H 4.428195 4.989126 4.939238 0.000000 35 H 2.822374 7.099863 4.712151 3.477652 0.000000 36 H 7.829593 8.735629 8.487377 5.170398 5.219459 37 H 9.082717 8.330946 9.187287 5.557946 6.815581 38 H 10.966891 9.052511 10.808152 6.942221 8.936789 39 H 9.373927 7.330122 9.424459 4.961409 8.060590 40 H 7.073570 6.440824 7.518562 2.702756 5.604252 41 H 3.371261 5.056065 4.098364 3.176405 4.531536 42 H 3.392062 7.725347 4.622351 6.934256 6.071687 43 H 2.137792 7.847868 3.938387 6.552724 4.573019 44 H 2.798014 5.163449 2.683086 3.642085 2.564052 45 H 4.096692 4.614389 3.792525 2.553043 3.056116 46 H 4.259934 7.311402 6.160082 2.614721 3.063811 47 H 4.433113 8.530626 6.745533 3.861264 2.517166 48 H 3.079326 7.764580 5.621804 3.716572 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726923 2.462430 0.000000 39 H 6.304287 4.964000 4.308053 0.000000 40 H 4.757450 4.302352 4.962821 2.477660 0.000000 41 H 8.185044 8.731386 9.990721 7.242129 5.376635 42 H 11.087236 12.184098 13.834456 11.493622 9.442184 43 H 9.715360 11.115007 13.068761 11.478064 9.187954 44 H 5.965128 7.011271 8.965108 8.253667 6.074913 45 H 4.771745 5.428772 7.244226 6.627712 4.575791 46 H 5.813795 6.860508 8.424269 6.308069 3.967227 47 H 5.432615 7.011653 8.900197 7.514953 5.116651 48 H 6.732037 8.111482 9.907131 8.017534 5.634206 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958046 4.510630 0.000000 45 H 4.539420 7.164354 6.068055 1.773115 0.000000 46 H 3.523771 6.454826 6.092445 4.758595 4.400916 47 H 4.916924 6.925445 6.014079 4.910570 4.845286 48 H 3.563213 5.188129 4.585724 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8430597643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7886511420 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000022 0.000010 -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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2390 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1504. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2252 265. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000251 -0.000003019 -0.000001859 2 9 -0.000000531 -0.000001612 -0.000001014 3 9 0.000002142 0.000002570 0.000001254 4 8 0.000000663 0.000000847 0.000000243 5 7 -0.000002175 0.000000684 0.000000752 6 7 -0.000002274 0.000001573 0.000001299 7 7 -0.000002688 0.000002175 0.000001947 8 7 0.000000362 -0.000000963 -0.000000694 9 7 0.000000142 0.000002050 0.000001274 10 6 -0.000002678 0.000002292 0.000001865 11 6 -0.000002478 0.000000954 0.000001169 12 6 -0.000001409 -0.000000367 -0.000000019 13 6 0.000000007 -0.000000029 -0.000000196 14 6 0.000000754 -0.000001414 -0.000000957 15 6 0.000002322 -0.000001075 -0.000001080 16 6 0.000000444 -0.000001611 -0.000001020 17 6 -0.000000347 -0.000002534 -0.000001602 18 6 0.000000138 -0.000001334 -0.000000776 19 6 0.000000169 0.000001460 0.000000937 20 6 0.000000027 -0.000000653 -0.000000450 21 6 -0.000000692 -0.000000987 -0.000000619 22 6 -0.000000693 -0.000000342 -0.000000110 23 6 0.000000120 0.000000735 0.000000466 24 6 0.000000815 0.000001173 0.000000575 25 6 0.000000692 0.000000469 0.000000152 26 6 0.000000623 0.000000041 0.000000048 27 6 0.000001152 0.000001222 0.000000610 28 6 0.000001372 0.000001553 0.000000844 29 6 0.000001206 0.000000780 0.000000275 30 6 0.000000428 -0.000000254 -0.000000232 31 6 0.000000099 -0.000000556 -0.000000329 32 1 -0.000003033 0.000003078 0.000002430 33 1 -0.000002333 0.000000696 0.000000772 34 1 0.000000564 0.000000343 0.000000244 35 1 0.000000343 -0.000002044 -0.000001327 36 1 -0.000000713 -0.000003136 -0.000001846 37 1 -0.000001300 -0.000001867 -0.000000939 38 1 -0.000001231 -0.000000625 -0.000000173 39 1 0.000001401 0.000001986 0.000001011 40 1 0.000001356 0.000000753 0.000000232 41 1 0.000001441 0.000001822 0.000000905 42 1 0.000001344 0.000001085 0.000000457 43 1 0.000000120 -0.000000861 -0.000000587 44 1 -0.000001837 -0.000001021 -0.000000298 45 1 -0.000001648 -0.000000611 -0.000000120 46 1 0.000002723 -0.000000457 -0.000000737 47 1 0.000002737 -0.000001968 -0.000001700 48 1 0.000002607 -0.000001003 -0.000001078 ------------------------------------------------------------------- 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 0.000000189 RMS 0.000000046 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= -3.32D-11 DEPred=-2.03D-11 R= 1.64D+00 Trust test= 1.64D+00 RLast= 7.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00212 0.00304 0.00345 0.00432 0.00775 Eigenvalues --- 0.00866 0.01005 0.01340 0.01547 0.01649 Eigenvalues --- 0.01806 0.01886 0.02048 0.02064 0.02125 Eigenvalues --- 0.02135 0.02149 0.02169 0.02176 0.02183 Eigenvalues --- 0.02195 0.02202 0.02208 0.02217 0.02226 Eigenvalues --- 0.02231 0.02241 0.02245 0.02286 0.02342 Eigenvalues --- 0.02474 0.02490 0.02529 0.03186 0.04653 Eigenvalues --- 0.04734 0.04887 0.05188 0.05482 0.05545 Eigenvalues --- 0.05634 0.06004 0.06062 0.06749 0.07064 Eigenvalues --- 0.07251 0.08451 0.08510 0.09420 0.12605 Eigenvalues --- 0.14946 0.15557 0.15800 0.15911 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16009 0.16011 Eigenvalues --- 0.16027 0.16079 0.16167 0.16793 0.18438 Eigenvalues --- 0.19191 0.20362 0.20772 0.22030 0.22097 Eigenvalues --- 0.22564 0.22926 0.23365 0.23549 0.23924 Eigenvalues --- 0.24161 0.24713 0.24927 0.24974 0.25008 Eigenvalues --- 0.25169 0.25281 0.25573 0.25829 0.26795 Eigenvalues --- 0.27720 0.28676 0.29541 0.30064 0.30462 Eigenvalues --- 0.31765 0.33341 0.34431 0.34472 0.34581 Eigenvalues --- 0.34643 0.34741 0.34844 0.34967 0.35290 Eigenvalues --- 0.35361 0.35392 0.35420 0.35434 0.35450 Eigenvalues --- 0.35652 0.35899 0.35922 0.36478 0.36914 Eigenvalues --- 0.40987 0.41160 0.41853 0.42252 0.42306 Eigenvalues --- 0.43097 0.43793 0.45368 0.46241 0.46470 Eigenvalues --- 0.46759 0.47008 0.47112 0.47312 0.47416 Eigenvalues --- 0.47845 0.48200 0.49441 0.50647 0.52314 Eigenvalues --- 0.52722 0.54018 0.54354 0.56146 0.59509 Eigenvalues --- 0.64257 0.67320 1.26403 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.47648474D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11950747D-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 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 -0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 -0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 -0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 -0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 -0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 -0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89459 -0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 -0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 -0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08159 -0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00001 -0.00001 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82475 -0.00000 0.00000 -0.00000 -0.00000 -0.82475 D7 -2.93202 0.00000 0.00000 0.00000 0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06149 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09593 D14 -1.55337 -0.00000 0.00000 -0.00001 -0.00001 -1.55339 D15 2.59041 -0.00000 0.00000 -0.00002 -0.00002 2.59040 D16 0.54158 -0.00000 0.00000 -0.00002 -0.00002 0.54157 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00002 -0.00002 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00002 -0.00002 -2.70724 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00001 0.00001 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00001 -0.00001 0.94594 D31 3.06815 -0.00000 0.00000 -0.00001 -0.00001 3.06815 D32 -1.10194 0.00000 0.00000 -0.00001 -0.00001 -1.10195 D33 3.06661 -0.00000 0.00000 -0.00001 -0.00001 3.06660 D34 -1.09437 -0.00000 0.00000 -0.00001 -0.00001 -1.09438 D35 1.01872 0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00380 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 -0.00000 -0.00000 3.11688 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00001 0.00001 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98310 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99984 D63 2.33833 0.00000 0.00000 0.00001 0.00001 2.33834 D64 -0.80525 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81010 0.00000 0.00000 0.00001 0.00001 -1.81009 D66 1.32950 -0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27574 0.00000 0.00000 0.00001 0.00001 0.27575 D68 -2.86784 -0.00000 0.00000 0.00000 0.00000 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 -0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85476 0.00000 0.00000 0.00002 0.00002 2.85479 D74 -0.28468 0.00000 0.00000 0.00002 0.00002 -0.28466 D75 -0.29985 0.00000 0.00000 0.00002 0.00002 -0.29983 D76 2.84388 0.00000 0.00000 0.00002 0.00002 2.84391 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13309 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00661 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03254 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.820731D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995288 7.984981 6.706997 2 9 0 -2.013255 10.796964 2.824109 3 9 0 2.464995 9.474899 0.055333 4 8 0 1.049347 8.394185 4.508632 5 7 0 1.082636 11.161254 5.094714 6 7 0 2.109831 10.877145 5.921984 7 7 0 2.698307 12.493209 4.451692 8 7 0 -0.529509 7.361459 6.476907 9 7 0 3.814726 4.262549 11.911973 10 6 0 3.050889 11.702713 5.498312 11 6 0 1.451419 12.117198 4.223884 12 6 0 -0.144335 10.404387 5.144987 13 6 0 -0.083829 9.167764 4.205479 14 6 0 -1.387562 8.322389 4.373127 15 6 0 -1.376800 7.100111 3.447923 16 6 0 -1.519751 7.874610 5.800607 17 6 0 -2.201350 7.297024 8.062445 18 6 0 -0.888214 7.035638 7.764943 19 6 0 3.015741 4.734973 11.210635 20 6 0 0.111599 6.450097 8.664308 21 6 0 -0.089924 6.416672 10.052583 22 6 0 0.857130 5.851876 10.892019 23 6 0 2.034206 5.314810 10.349166 24 6 0 2.251433 5.349838 8.964346 25 6 0 1.294784 5.913949 8.134134 26 6 0 0.063572 9.644277 2.769432 27 6 0 1.204416 9.322823 2.034222 28 6 0 1.351651 9.799478 0.739528 29 6 0 0.395577 10.598717 0.128775 30 6 0 -0.747999 10.925734 0.851695 31 6 0 -0.893005 10.448039 2.145214 32 1 0 4.024832 11.739391 5.967479 33 1 0 0.788553 12.504015 3.463084 34 1 0 0.848972 7.941036 5.352918 35 1 0 -2.242251 8.957271 4.125860 36 1 0 -2.739497 7.104859 8.980143 37 1 0 -0.985610 6.851347 10.484962 38 1 0 0.697364 5.831374 11.965102 39 1 0 3.163194 4.933183 8.548633 40 1 0 1.454080 5.936154 7.061430 41 1 0 1.973099 8.705227 2.482052 42 1 0 0.544968 10.954409 -0.884953 43 1 0 -1.528245 11.547352 0.425291 44 1 0 -0.975338 11.056840 4.874955 45 1 0 -0.275451 10.079373 6.178279 46 1 0 -0.498784 6.482919 3.651680 47 1 0 -2.274111 6.495442 3.601928 48 1 0 -1.346566 7.413061 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893716 0.000000 3 F 8.733795 5.428508 0.000000 4 O 4.621616 4.241521 4.796235 0.000000 5 N 5.414576 3.856540 5.490908 2.828652 0.000000 6 N 5.919720 5.157819 6.042353 3.047503 1.349156 7 N 7.604442 5.265462 5.337846 4.418632 2.190427 8 N 2.553779 5.229449 7.393937 2.726429 4.352920 9 N 9.344761 12.619556 13.021915 8.917801 10.076282 10 C 7.199910 5.798042 5.910368 3.991490 2.080886 11 C 6.558526 3.963124 5.038442 3.755471 1.344684 12 C 4.052324 3.005570 5.794577 2.422960 1.442509 13 C 4.016610 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985711 5.900323 2.441729 3.831674 15 C 3.744872 3.802754 5.648776 2.947189 5.025299 16 C 1.735204 4.200386 7.172677 2.922229 4.251204 17 C 1.714895 6.302787 9.520072 4.939674 5.875736 18 C 2.541705 6.310716 8.753976 4.025339 5.294817 19 C 8.183996 11.505319 12.133053 7.885010 9.079564 20 C 3.979910 7.584074 9.423500 4.682786 5.989985 21 C 4.700392 8.668160 10.762220 5.995322 6.961783 22 C 6.075004 9.888588 11.538860 6.873712 7.864420 23 C 6.759513 10.151967 11.111027 6.675652 7.918059 24 C 6.290285 9.249933 9.819992 5.528693 7.079032 25 C 4.972988 7.936203 8.905997 4.399554 6.067725 26 C 5.254931 2.375897 3.627928 2.357817 2.957473 27 C 6.423563 3.626350 2.351210 2.647474 3.572292 28 C 7.602563 4.082040 1.346480 4.033904 4.571045 29 C 7.848731 3.620304 2.356024 4.946769 5.044705 30 C 6.926968 2.346885 3.614200 4.797122 4.627084 31 C 5.594293 1.355584 4.073177 3.684670 3.620965 32 H 7.995284 6.872223 6.520314 4.708731 3.122896 33 H 6.727711 3.342520 4.857856 4.248751 2.133473 34 H 4.076002 4.769019 5.747058 0.978935 3.238992 35 H 2.859140 2.265274 6.244621 3.361279 4.105008 36 H 2.450967 7.214972 10.599814 6.001009 6.794086 37 H 4.426845 8.678284 11.294550 6.499070 7.204701 38 H 6.776531 10.749990 12.579443 7.892454 8.703923 39 H 7.115616 9.692766 9.656645 5.724376 7.419376 40 H 4.911231 7.321528 7.913915 3.566862 5.595321 41 H 6.561538 4.514796 2.592937 2.248798 3.694726 42 H 8.887554 4.508484 2.599922 5.991653 6.007353 43 H 7.369025 2.559813 4.514188 5.767158 5.363701 44 H 4.107662 2.313174 6.129207 3.365007 2.072307 45 H 3.473259 3.845173 6.735421 2.717107 2.046700 46 H 4.221811 4.646448 5.538018 2.604615 5.144907 47 H 3.518562 4.379057 6.626811 3.933537 5.938516 48 H 4.646171 3.474807 4.927613 3.338425 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431038 6.391803 0.000000 9 N 9.085125 11.164494 7.616794 0.000000 10 C 1.321610 1.358164 5.711688 9.852641 0.000000 11 C 2.203357 1.322123 5.622921 11.242216 2.086688 12 C 2.430738 3.595059 3.343917 9.959338 3.466979 13 C 3.268106 4.342751 2.936112 9.932266 4.233656 14 C 4.599727 5.839198 2.466887 10.018996 5.691439 15 C 5.704696 6.833707 3.156098 10.326850 6.707642 16 C 4.712092 6.398675 1.304333 8.879888 5.969632 17 C 5.998760 8.002782 2.305024 7.760159 7.319214 18 C 5.209793 7.322967 1.376178 6.856057 6.514272 19 C 8.155782 10.294382 6.471121 1.163372 9.010065 20 C 5.577815 7.807457 2.454856 5.389419 6.800951 21 C 6.465028 8.721727 3.724421 4.831549 7.651688 22 C 7.178010 9.432659 4.867733 3.509079 8.254511 23 C 7.109517 9.314002 5.075016 2.592271 8.085156 24 C 6.310875 8.461176 4.238821 3.509214 7.280903 25 C 5.494654 7.669219 2.858274 4.832111 6.598580 26 C 3.955467 4.229449 4.394129 11.252564 4.539604 27 C 4.283735 4.257607 5.156636 11.401318 4.590561 28 C 5.347341 4.780149 6.511545 12.710147 5.399605 29 C 6.047930 5.251597 7.185708 13.808741 6.091093 30 C 5.820428 5.224364 6.662943 13.694751 6.051966 31 C 4.844083 4.732872 5.331292 12.482491 5.326516 32 H 2.100660 2.150703 6.337810 9.554282 1.081679 33 H 3.230893 2.150493 6.104613 12.184547 3.146808 34 H 3.245664 4.995450 1.870687 8.083821 4.361168 35 H 5.084544 6.084253 3.317759 10.924785 6.118693 36 H 6.862831 8.894430 3.349041 7.722188 8.172636 37 H 6.827120 9.044456 4.066048 5.637504 8.043367 38 H 7.998383 10.238903 5.828092 3.490269 9.046053 39 H 6.583277 8.611332 4.881047 3.490888 7.425874 40 H 5.112899 7.166157 2.511530 5.648130 6.184363 41 H 4.070511 4.330614 4.901798 10.585480 4.386841 42 H 6.984923 5.956891 8.262008 14.806539 6.898236 43 H 6.625587 5.913568 7.425714 14.613676 6.835798 44 H 3.262948 3.967112 4.052266 10.891589 4.125073 45 H 2.528181 4.201302 2.746048 9.134563 3.763260 46 H 5.591813 6.854560 2.958832 9.579606 6.576966 47 H 6.618227 7.837107 3.472626 10.541185 7.685543 48 H 6.028583 6.809860 4.157305 11.270451 6.879826 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325130 1.554211 0.000000 14 C 4.741588 2.544818 1.562845 0.000000 15 C 5.811376 3.913724 2.553596 1.532998 0.000000 16 C 5.414191 2.953198 2.505704 1.501892 2.481009 17 C 7.163194 4.732714 4.781187 3.914677 4.691746 18 C 6.620818 4.331973 4.226439 3.661898 4.345059 19 C 10.283922 8.883717 8.850378 8.888765 9.227567 20 C 7.323149 5.299767 5.225424 4.916014 5.463380 21 C 8.297317 6.323712 6.461979 6.129587 6.763481 22 C 9.169049 7.399775 7.522655 7.323799 7.871665 23 C 9.172306 7.598244 7.554880 7.514457 7.902494 24 C 8.301154 6.773158 6.532750 6.569447 6.830699 25 C 7.334500 5.583018 5.284148 5.209677 5.523125 26 C 3.186987 2.502848 1.520204 2.534761 3.001300 27 C 3.558674 3.558899 2.529422 3.631762 3.688045 28 C 4.185990 4.691690 3.804272 4.784153 4.697492 29 C 4.493384 5.048925 4.347064 5.135735 5.137928 30 C 4.198652 4.366757 3.844404 4.425712 4.665959 31 C 3.550110 3.092095 2.557061 3.118745 3.624876 32 H 3.131345 4.454288 5.157423 6.596353 7.553060 33 H 1.080664 2.847370 3.527431 4.801005 5.821612 34 H 4.367835 2.664205 1.921353 2.471336 3.047987 35 H 4.861886 2.744816 2.170122 1.093028 2.158158 36 H 8.081418 5.685963 5.839997 4.953252 5.697581 37 H 8.536357 6.468939 6.753584 6.299211 7.052293 38 H 10.000331 8.254384 8.482541 8.257733 8.857437 39 H 8.558253 7.242832 6.880248 7.044923 7.164102 40 H 6.801248 5.117889 4.578747 4.582141 4.735621 41 H 3.866222 3.802879 2.723067 3.875147 3.838114 42 H 5.317325 6.094082 5.431388 6.189475 6.109224 43 H 4.861319 5.049466 4.694528 5.099567 5.379330 44 H 2.727160 1.090495 2.193535 2.810513 4.225316 45 H 3.309754 1.091108 2.181671 2.753608 4.188534 46 H 5.989642 4.211117 2.772593 2.166578 1.092407 47 H 6.772779 4.711351 3.507551 2.172200 1.092936 48 H 5.768925 4.233532 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217351 5.715420 10.201494 6.704823 27 C 4.868682 7.214054 6.515480 10.418053 7.307861 28 C 6.128996 8.515352 7.874787 11.750000 8.692423 29 C 6.577151 8.977100 8.523773 12.808449 9.494578 30 C 5.864869 8.202115 7.933820 12.641159 9.044730 31 C 4.514116 6.830394 6.574637 11.406107 7.713064 32 H 6.760680 7.930250 7.035211 8.807430 7.110760 33 H 5.676590 7.563491 7.156863 11.195666 8.010051 34 H 2.411573 4.130466 3.107318 7.020440 3.705660 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611673 2.942314 37 H 4.824475 2.746860 2.727994 4.584370 2.163250 38 H 6.862318 5.077538 4.648187 2.673236 3.408985 39 H 6.175241 5.882385 4.631241 2.673441 3.409786 40 H 3.767088 4.026930 2.681443 4.593204 2.153046 41 H 4.889042 7.109842 6.235670 9.645631 6.838939 42 H 7.644929 10.048615 9.603722 13.823507 10.567167 43 H 6.510233 8.766099 8.639195 13.541786 9.826113 44 H 3.358542 5.079313 4.952745 9.799774 6.063226 45 H 2.559668 3.873065 3.486732 8.044823 4.416083 46 H 2.756277 4.797536 4.168464 8.517336 5.049761 47 H 2.702841 4.532554 4.420772 9.432615 5.596549 48 H 3.435153 5.726777 5.396695 10.188787 6.502495 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967765 8.999359 8.948746 7.848942 6.649154 27 C 8.626421 9.519908 9.267740 8.056517 6.988384 28 C 10.012718 10.904182 10.626536 9.394495 8.353488 29 C 10.779943 11.772551 11.621582 10.443287 9.318873 30 C 10.267475 11.363475 11.376514 10.290884 9.073305 31 C 8.911977 10.034654 10.110560 9.076326 7.823781 32 H 7.870873 8.303509 8.027267 7.276850 6.788471 33 H 9.013821 9.972198 10.032669 9.142546 8.093451 34 H 5.029121 5.919991 5.767524 4.660860 3.470301 35 H 6.798029 8.064152 8.383623 7.524474 6.151315 36 H 2.940062 4.261568 5.278895 5.290532 4.290620 37 H 1.085424 2.135492 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173524 8.950673 8.566805 7.304536 6.340140 42 H 11.858492 12.838627 12.658133 11.460014 10.359169 43 H 11.003517 12.152401 12.248221 11.207613 9.956454 44 H 7.008777 8.164230 8.485002 7.726904 6.498079 45 H 5.334795 6.432248 6.740317 6.042832 4.862280 46 H 6.414290 7.393189 7.255125 6.088677 4.861380 47 H 6.810861 7.960168 8.092015 7.109746 5.797934 48 H 7.817833 8.910152 8.888502 7.764011 6.487895 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505324 5.409719 6.183901 6.968723 7.043664 33 H 3.030652 3.512060 3.879350 3.860338 3.416331 34 H 3.192535 3.612398 4.998986 5.878818 5.632028 35 H 2.762008 4.048220 5.009260 5.062526 4.102169 36 H 7.271779 8.289730 9.586772 10.019104 9.199827 37 H 8.272281 9.073004 10.446423 11.099597 10.462166 38 H 9.974981 10.538960 11.924238 12.763904 12.310539 39 H 8.074727 8.095881 9.377880 10.519124 10.509564 40 H 5.839943 6.066686 7.409602 8.421497 8.264736 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383432 2.165392 1.084902 44 H 2.740053 3.978429 4.908930 4.961402 4.031809 45 H 3.453184 4.464928 5.683820 6.108723 5.414067 46 H 3.329983 3.685392 4.785844 5.490950 5.257435 47 H 4.009111 4.748888 5.679449 6.002240 5.433257 48 H 2.665061 3.207684 3.966848 4.283283 3.885553 31 32 33 34 35 31 C 0.000000 32 H 6.361008 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989115 4.939220 0.000000 35 H 2.822377 7.099865 4.712158 3.477652 0.000000 36 H 7.829600 8.735627 8.487400 5.170402 5.219458 37 H 9.082740 8.330976 9.187332 5.557966 6.815588 38 H 10.966907 9.052524 10.808180 6.942235 8.936793 39 H 9.373908 7.330023 9.424395 4.961390 8.060585 40 H 7.073548 6.440734 7.518498 2.702725 5.604246 41 H 3.371261 5.056082 4.098336 3.176401 4.531534 42 H 3.392062 7.725379 4.622341 6.934253 6.071687 43 H 2.137792 7.847891 3.938394 6.552723 4.573023 44 H 2.798017 5.163448 2.683097 3.642086 2.564059 45 H 4.096693 4.614384 3.792529 2.553043 3.056114 46 H 4.259932 7.311398 6.160065 2.614721 3.063811 47 H 4.433113 8.530623 6.745527 3.861264 2.517165 48 H 3.079324 7.764584 5.621792 3.716572 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324837 0.000000 38 H 4.726918 2.462429 0.000000 39 H 6.304295 4.964000 4.308053 0.000000 40 H 4.757459 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731403 9.990734 7.242102 5.376602 42 H 11.087238 12.184118 13.834471 11.493598 9.442159 43 H 9.715368 11.115030 13.068778 11.478044 9.187934 44 H 5.965147 7.011309 8.965133 8.253637 6.074880 45 H 4.771760 5.428812 7.244252 6.627679 4.575751 46 H 5.813787 6.860502 8.424267 6.308083 3.967244 47 H 5.432602 7.011638 8.900187 7.514973 5.116675 48 H 6.732030 8.111479 9.907130 8.017543 5.634216 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510633 0.000000 45 H 4.539421 7.164357 6.068057 1.773115 0.000000 46 H 3.523761 6.454818 6.092442 4.758598 4.400916 47 H 4.916916 6.925438 6.014078 4.910576 4.845285 48 H 3.563206 5.188121 4.585720 4.419879 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326837 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8430944661 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7886858563 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2026. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3122 1658. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2026. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2198 1152. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000192 -0.000003006 -0.000001839 2 9 -0.000000322 -0.000001701 -0.000000943 3 9 0.000002249 0.000002568 0.000001198 4 8 0.000000686 0.000000705 0.000000385 5 7 -0.000002037 0.000001112 0.000000692 6 7 -0.000002017 0.000001304 0.000001347 7 7 -0.000002994 0.000002226 0.000001674 8 7 0.000000288 -0.000000750 -0.000000638 9 7 0.000000092 0.000002078 0.000001211 10 6 -0.000002817 0.000002181 0.000002115 11 6 -0.000002415 0.000001020 0.000001117 12 6 -0.000001551 -0.000000611 -0.000000105 13 6 0.000000240 -0.000000084 -0.000000224 14 6 0.000000782 -0.000001311 -0.000000892 15 6 0.000002299 -0.000001084 -0.000001037 16 6 0.000000380 -0.000001793 -0.000001147 17 6 -0.000000425 -0.000002443 -0.000001635 18 6 0.000000050 -0.000001496 -0.000000845 19 6 0.000000197 0.000001439 0.000000979 20 6 0.000000045 -0.000000615 -0.000000352 21 6 -0.000000710 -0.000001011 -0.000000601 22 6 -0.000000455 -0.000000383 -0.000000150 23 6 -0.000000062 0.000000819 0.000000502 24 6 0.000000748 0.000001136 0.000000588 25 6 0.000000869 0.000000404 0.000000158 26 6 0.000000333 0.000000226 -0.000000005 27 6 0.000001316 0.000001218 0.000000489 28 6 0.000001249 0.000001555 0.000000908 29 6 0.000001134 0.000000862 0.000000240 30 6 0.000000536 -0.000000307 -0.000000233 31 6 -0.000000070 -0.000000557 -0.000000292 32 1 -0.000002966 0.000003115 0.000002459 33 1 -0.000002259 0.000000684 0.000000875 34 1 0.000000580 0.000000391 0.000000314 35 1 0.000000329 -0.000001955 -0.000001354 36 1 -0.000000636 -0.000003128 -0.000001828 37 1 -0.000001292 -0.000001823 -0.000000943 38 1 -0.000001218 -0.000000606 -0.000000198 39 1 0.000001386 0.000001955 0.000001025 40 1 0.000001323 0.000000706 0.000000237 41 1 0.000001430 0.000001839 0.000000899 42 1 0.000001343 0.000001083 0.000000481 43 1 0.000000129 -0.000000878 -0.000000572 44 1 -0.000001898 -0.000001014 -0.000000426 45 1 -0.000001710 -0.000000590 -0.000000075 46 1 0.000002711 -0.000000460 -0.000000756 47 1 0.000002722 -0.000002004 -0.000001720 48 1 0.000002601 -0.000001013 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003128 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 0.000000249 RMS 0.000000060 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= -7.73D-12 DEPred=-9.82D-12 R= 7.87D-01 Trust test= 7.87D-01 RLast= 6.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00222 0.00301 0.00347 0.00466 0.00716 Eigenvalues --- 0.00877 0.00993 0.01384 0.01532 0.01649 Eigenvalues --- 0.01806 0.01888 0.02047 0.02064 0.02125 Eigenvalues --- 0.02134 0.02150 0.02169 0.02180 0.02181 Eigenvalues --- 0.02195 0.02202 0.02209 0.02217 0.02226 Eigenvalues --- 0.02231 0.02241 0.02246 0.02287 0.02336 Eigenvalues --- 0.02477 0.02488 0.02538 0.03188 0.04657 Eigenvalues --- 0.04726 0.04887 0.05192 0.05452 0.05546 Eigenvalues --- 0.05634 0.06015 0.06109 0.06729 0.07086 Eigenvalues --- 0.07210 0.08454 0.08506 0.09393 0.12587 Eigenvalues --- 0.14701 0.15606 0.15816 0.15915 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16009 0.16010 Eigenvalues --- 0.16020 0.16085 0.16177 0.16753 0.18424 Eigenvalues --- 0.19197 0.20384 0.20864 0.22030 0.22186 Eigenvalues --- 0.22625 0.22934 0.23348 0.23550 0.23920 Eigenvalues --- 0.24152 0.24697 0.24942 0.24977 0.25011 Eigenvalues --- 0.25147 0.25330 0.25599 0.25831 0.26858 Eigenvalues --- 0.27445 0.28687 0.29540 0.30069 0.30439 Eigenvalues --- 0.31598 0.33360 0.34427 0.34479 0.34582 Eigenvalues --- 0.34622 0.34751 0.34836 0.34958 0.35290 Eigenvalues --- 0.35360 0.35393 0.35417 0.35433 0.35452 Eigenvalues --- 0.35655 0.35900 0.35919 0.36477 0.36910 Eigenvalues --- 0.40915 0.41200 0.41948 0.42178 0.42310 Eigenvalues --- 0.42964 0.43727 0.45368 0.46271 0.46414 Eigenvalues --- 0.46747 0.46977 0.47112 0.47310 0.47440 Eigenvalues --- 0.47840 0.48219 0.49383 0.50637 0.52358 Eigenvalues --- 0.52856 0.54054 0.54372 0.56117 0.59517 Eigenvalues --- 0.64134 0.67191 1.26361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-4.77853893D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22012069D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 -0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 -0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91402 -0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 -0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89459 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 -0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00001 0.00001 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82475 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93202 D8 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09593 D14 -1.55339 0.00000 0.00000 0.00001 0.00001 -1.55337 D15 2.59040 0.00000 0.00000 0.00001 0.00001 2.59041 D16 0.54157 0.00000 0.00000 0.00001 0.00001 0.54158 D17 1.48099 -0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00001 -0.00001 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00001 0.00001 0.94595 D31 3.06815 0.00000 0.00000 0.00001 0.00001 3.06815 D32 -1.10195 -0.00000 0.00000 0.00001 0.00001 -1.10194 D33 3.06660 0.00000 0.00000 0.00001 0.00001 3.06661 D34 -1.09438 0.00000 0.00000 0.00001 0.00001 -1.09437 D35 1.01872 -0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 0.00000 0.00000 0.00000 0.00000 1.00380 D38 3.11688 -0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 -0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99984 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33834 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80525 D65 -1.81009 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32951 0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27575 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 0.00000 0.00000 -0.00001 -0.00001 -2.86784 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28468 D75 -0.29983 -0.00000 0.00000 -0.00002 -0.00002 -0.29985 D76 2.84391 -0.00000 0.00000 -0.00002 -0.00002 2.84389 D77 3.13309 0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.018897D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995281 7.984994 6.707000 2 9 0 -2.013255 10.796952 2.824108 3 9 0 2.465009 9.474917 0.055340 4 8 0 1.049352 8.394183 4.508635 5 7 0 1.082627 11.161260 5.094711 6 7 0 2.109831 10.877151 5.921971 7 7 0 2.698281 12.493235 4.451689 8 7 0 -0.529508 7.361451 6.476906 9 7 0 3.814717 4.262528 11.911971 10 6 0 3.050878 11.702732 5.498299 11 6 0 1.451395 12.117214 4.223887 12 6 0 -0.144338 10.404382 5.144986 13 6 0 -0.083826 9.167759 4.205479 14 6 0 -1.387557 8.322382 4.373125 15 6 0 -1.376790 7.100103 3.447923 16 6 0 -1.519748 7.874605 5.800605 17 6 0 -2.201344 7.297038 8.062450 18 6 0 -0.888212 7.035640 7.764944 19 6 0 3.015734 4.734956 11.210634 20 6 0 0.111600 6.450095 8.664309 21 6 0 -0.089909 6.416699 10.052587 22 6 0 0.857143 5.851899 10.892022 23 6 0 2.034201 5.314798 10.349166 24 6 0 2.251413 5.349796 8.964342 25 6 0 1.294768 5.913913 8.134131 26 6 0 0.063576 9.644274 2.769433 27 6 0 1.204424 9.322829 2.034225 28 6 0 1.351661 9.799488 0.739533 29 6 0 0.395584 10.598723 0.128779 30 6 0 -0.747995 10.925732 0.851697 31 6 0 -0.893002 10.448033 2.145215 32 1 0 4.024825 11.739415 5.967459 33 1 0 0.788520 12.504033 3.463096 34 1 0 0.848975 7.941033 5.352920 35 1 0 -2.242246 8.957262 4.125855 36 1 0 -2.739488 7.104881 8.980150 37 1 0 -0.985581 6.851402 10.484967 38 1 0 0.697388 5.831421 11.965107 39 1 0 3.163161 4.933114 8.548627 40 1 0 1.454051 5.936096 7.061425 41 1 0 1.973109 8.705236 2.482056 42 1 0 0.544976 10.954419 -0.884947 43 1 0 -1.528243 11.547347 0.425293 44 1 0 -0.975346 11.056829 4.874953 45 1 0 -0.275452 10.079369 6.178279 46 1 0 -0.498775 6.482912 3.651682 47 1 0 -2.274101 6.495432 3.601926 48 1 0 -1.346555 7.413052 2.401009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893703 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621612 4.241520 4.796239 0.000000 5 N 5.414561 3.856533 5.490901 2.828658 0.000000 6 N 5.919714 5.157811 6.042331 3.047501 1.349156 7 N 7.604427 5.265450 5.337841 4.418646 2.190427 8 N 2.553779 5.229446 7.393941 2.726430 4.352929 9 N 9.344761 12.619556 13.021920 8.917802 10.076301 10 C 7.199901 5.798032 5.910347 3.991495 2.080886 11 C 6.558507 3.963114 5.038445 3.755487 1.344683 12 C 4.052309 3.005568 5.794574 2.422960 1.442510 13 C 4.016605 2.878394 4.880016 1.405139 2.474953 14 C 2.854046 2.985707 5.900327 2.441730 3.831674 15 C 3.744881 3.802752 5.648785 2.947189 5.025301 16 C 1.735204 4.200380 7.172681 2.922229 4.251205 17 C 1.714895 6.302777 9.520074 4.939671 5.875725 18 C 2.541705 6.310709 8.753979 4.025337 5.294817 19 C 8.183995 11.505318 12.133059 7.885011 9.079582 20 C 3.979910 7.584070 9.423503 4.682785 5.989991 21 C 4.700392 8.668147 10.762213 5.995311 6.961769 22 C 6.075004 9.888578 11.538855 6.873702 7.864412 23 C 6.759513 10.151965 11.111032 6.675652 7.918074 24 C 6.290284 9.249939 9.820008 5.528704 7.079069 25 C 4.972987 7.936210 8.906013 4.399567 6.067761 26 C 5.254927 2.375896 3.627928 2.357818 2.957470 27 C 6.423562 3.626350 2.351210 2.647477 3.572288 28 C 7.602562 4.082040 1.346480 4.033907 4.571037 29 C 7.848728 3.620304 2.356024 4.946771 5.044696 30 C 6.926962 2.346885 3.614200 4.797123 4.627075 31 C 5.594285 1.355584 4.073177 3.684671 3.620958 32 H 7.995279 6.872212 6.520286 4.708735 3.122896 33 H 6.727687 3.342510 4.857876 4.248770 2.133473 34 H 4.076000 4.769017 5.747062 0.978935 3.239001 35 H 2.859139 2.265268 6.244622 3.361279 4.105006 36 H 2.450968 7.214961 10.599816 6.001005 6.794072 37 H 4.426846 8.678262 11.294534 6.499051 7.204666 38 H 6.776531 10.749974 12.579431 7.892439 8.703903 39 H 7.115614 9.692780 9.656672 5.724397 7.419431 40 H 4.911228 7.321543 7.913944 3.566891 5.595379 41 H 6.561540 4.514795 2.592937 2.248801 3.694724 42 H 8.887551 4.508484 2.599922 5.991655 6.007343 43 H 7.369017 2.559814 4.514188 5.767159 5.363691 44 H 4.107640 2.313170 6.129205 3.365007 2.072306 45 H 3.473244 3.845172 6.735418 2.717106 2.046701 46 H 4.221820 4.646447 5.538030 2.604615 5.144910 47 H 3.518577 4.379054 6.626821 3.933538 5.938517 48 H 4.646178 3.474807 4.927623 3.338424 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431050 6.391817 0.000000 9 N 9.085151 11.164531 7.616793 0.000000 10 C 1.321610 1.358165 5.711703 9.852679 0.000000 11 C 2.203357 1.322123 5.622931 11.242243 2.086688 12 C 2.430739 3.595058 3.343919 9.959346 3.466979 13 C 3.268102 4.342755 2.936113 9.932268 4.233655 14 C 4.599727 5.839200 2.466887 10.018995 5.691440 15 C 5.704694 6.833712 3.156094 10.326843 6.707644 16 C 4.712096 6.398678 1.304333 8.879888 5.969637 17 C 5.998757 8.002773 2.305024 7.760158 7.319211 18 C 5.209800 7.322973 1.376178 6.856057 6.514281 19 C 8.155807 10.294416 6.471121 1.163372 9.010101 20 C 5.577829 7.807472 2.454856 5.389419 6.800969 21 C 6.465019 8.721716 3.724419 4.831549 7.651681 22 C 7.178008 9.432657 4.867731 3.509080 8.254513 23 C 7.109539 9.314032 5.075016 2.592271 8.085187 24 C 6.310921 8.461232 4.238823 3.509214 7.280962 25 C 5.494699 7.669270 2.858276 4.832110 6.598633 26 C 3.955456 4.229448 4.394131 11.252566 4.539596 27 C 4.283718 4.257606 5.156640 11.401321 4.590549 28 C 5.347321 4.780142 6.511549 12.710151 5.399586 29 C 6.047911 5.251584 7.185710 13.808745 6.091072 30 C 5.820412 5.224349 6.662943 13.694754 6.051948 31 C 4.844072 4.732863 5.331291 12.482492 5.326503 32 H 2.100660 2.150703 6.337827 9.554329 1.081679 33 H 3.230893 2.150493 6.104621 12.184570 3.146808 34 H 3.245668 4.995467 1.870688 8.083821 4.361180 35 H 5.084543 6.084248 3.317759 10.924785 6.118690 36 H 6.862826 8.894417 3.349041 7.722185 8.172629 37 H 6.827090 9.044421 4.066043 5.637505 8.043336 38 H 7.998368 10.238886 5.828089 3.490270 9.046039 39 H 6.583343 8.611413 4.881050 3.490887 7.425957 40 H 5.112967 7.166233 2.511535 5.648129 6.184441 41 H 4.070494 4.330619 4.901803 10.585484 4.386832 42 H 6.984903 5.956875 8.262010 14.806543 6.898213 43 H 6.625573 5.913550 7.425713 14.613678 6.835780 44 H 3.262950 3.967108 4.052264 10.891595 4.125073 45 H 2.528186 4.201303 2.746052 9.134569 3.763263 46 H 5.591812 6.854571 2.958828 9.579597 6.576971 47 H 6.618227 7.837111 3.472622 10.541177 7.685545 48 H 6.028578 6.809863 4.157302 11.270444 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544816 1.562845 0.000000 15 C 5.811382 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953195 2.505703 1.501892 2.481009 17 C 7.163181 4.732701 4.781183 3.914677 4.691752 18 C 6.620819 4.331969 4.226436 3.661897 4.345059 19 C 10.283946 8.883723 8.850380 8.888764 9.227561 20 C 7.323158 5.299766 5.225424 4.916013 5.463378 21 C 8.297303 6.323695 6.461968 6.129584 6.763482 22 C 9.169043 7.399763 7.522647 7.323796 7.871664 23 C 9.172326 7.598249 7.554881 7.514456 7.902489 24 C 8.301199 6.773178 6.532761 6.569448 6.830690 25 C 7.334541 5.583039 5.284160 5.209679 5.523117 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558680 3.558897 2.529422 3.631765 3.688051 28 C 4.185992 4.691687 3.804272 4.784156 4.697499 29 C 4.493379 5.048922 4.347065 5.135737 5.137934 30 C 4.198644 4.366754 3.844404 4.425712 4.665963 31 C 3.550105 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157421 6.596355 7.553061 33 H 1.080664 2.847369 3.527441 4.801007 5.821620 34 H 4.367850 2.664207 1.921353 2.471336 3.047985 35 H 4.861881 2.744814 2.170122 1.093028 2.158158 36 H 8.081400 5.685947 5.839991 4.953252 5.697588 37 H 8.536320 6.468907 6.753565 6.299205 7.052297 38 H 10.000311 8.254364 8.482528 8.257728 8.857438 39 H 8.558318 7.242865 6.880267 7.044926 7.164090 40 H 6.801313 5.117926 4.578771 4.582145 4.735607 41 H 3.866233 3.802878 2.723067 3.875151 3.838122 42 H 5.317318 6.094078 5.431388 6.189477 6.109230 43 H 4.861307 5.049462 4.694528 5.099566 5.379332 44 H 2.727155 1.090495 2.193534 2.810508 4.225311 45 H 3.309752 1.091109 2.181672 2.753609 4.188534 46 H 5.989653 4.211117 2.772594 2.166578 1.092407 47 H 6.772783 4.711350 3.507551 2.172200 1.092936 48 H 5.768930 4.233532 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032128 2.500736 3.716767 1.403224 22 C 5.971891 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532229 4.942895 3.760036 2.451131 2.424764 25 C 4.148633 3.760448 2.481929 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201496 6.704823 27 C 4.868684 7.214054 6.515482 10.418056 7.307864 28 C 6.128998 8.515351 7.874788 11.750004 8.692425 29 C 6.577152 8.977098 8.523773 12.808453 9.494579 30 C 5.864867 8.202109 7.933818 12.641161 9.044729 31 C 4.514114 6.830388 6.574634 11.406108 7.713062 32 H 6.760687 7.930251 7.035224 8.807474 7.110783 33 H 5.676588 7.563474 7.156860 11.195686 8.010056 34 H 2.411573 4.130463 3.107316 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781019 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824471 2.746864 2.727993 4.584371 2.163250 38 H 6.862316 5.077541 4.648186 2.673236 3.408985 39 H 6.175243 5.882382 4.631241 2.673440 3.409785 40 H 3.767090 4.026926 2.681442 4.593205 2.153046 41 H 4.889046 7.109844 6.235673 9.645635 6.838942 42 H 7.644930 10.048612 9.603722 13.823511 10.567168 43 H 6.510230 8.766091 8.639192 13.541787 9.826111 44 H 3.358534 5.079295 4.952737 9.799779 6.063222 45 H 2.559667 3.873051 3.486728 8.044828 4.416083 46 H 2.756278 4.797542 4.168464 8.517328 5.049758 47 H 2.702843 4.532564 4.420774 9.432607 5.596548 48 H 3.435154 5.726782 5.396695 10.188781 6.502493 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967755 8.999351 8.948747 7.848954 6.649166 27 C 8.626413 9.519902 9.267744 8.056531 6.988399 28 C 10.012709 10.904176 10.626540 9.394509 8.353503 29 C 10.779934 11.772543 11.621584 10.443300 9.318886 30 C 10.267464 11.363467 11.376515 10.290895 9.073315 31 C 8.911966 10.034645 10.110561 9.076336 7.823791 32 H 7.870871 8.303516 8.027306 7.276918 6.788531 33 H 9.013804 9.972188 10.032685 9.142586 8.093487 34 H 5.029111 5.919983 5.767524 4.660870 3.470314 35 H 6.798026 8.064150 8.383623 7.524477 6.151318 36 H 2.940065 4.261569 5.278893 5.290527 4.290615 37 H 1.085424 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150504 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173517 8.950668 8.566809 7.304551 6.340157 42 H 11.858483 12.838620 12.658136 11.460027 10.359182 43 H 11.003506 12.152392 12.248222 11.207623 9.956463 44 H 7.008758 8.164217 8.485004 7.726921 6.498095 45 H 5.334776 6.432236 6.740321 6.042852 4.862301 46 H 6.414291 7.393187 7.255118 6.088665 4.861368 47 H 6.810868 7.960172 8.092009 7.109731 5.797920 48 H 7.817833 8.910151 8.888496 7.764003 6.487888 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505313 5.409702 6.183877 6.968698 7.043644 33 H 3.030665 3.512080 3.879367 3.860346 3.416331 34 H 3.192537 3.612401 4.998989 5.878821 5.632029 35 H 2.762007 4.048221 5.009260 5.062525 4.102166 36 H 7.271774 8.289729 9.586771 10.019101 9.199820 37 H 8.272263 9.072988 10.446406 11.099579 10.462146 38 H 9.974968 10.538948 11.924225 12.763891 12.310525 39 H 8.074747 8.095905 9.377904 10.519146 10.509583 40 H 5.839966 6.066713 7.409629 8.421521 8.264756 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740052 3.978428 4.908927 4.961399 4.031806 45 H 3.453183 4.464926 5.683818 6.108720 5.414065 46 H 3.329987 3.685401 4.785854 5.490958 5.257440 47 H 4.009113 4.748894 5.679456 6.002246 5.433259 48 H 2.665063 3.207690 3.966856 4.283291 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360994 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989127 4.939237 0.000000 35 H 2.822374 7.099864 4.712152 3.477652 0.000000 36 H 7.829593 8.735625 8.487377 5.170398 5.219459 37 H 9.082720 8.330949 9.187292 5.557949 6.815582 38 H 10.966893 9.052514 10.808157 6.942222 8.936790 39 H 9.373926 7.330118 9.424455 4.961408 8.060589 40 H 7.073568 6.440819 7.518557 2.702754 5.604251 41 H 3.371261 5.056067 4.098359 3.176405 4.531536 42 H 3.392062 7.725350 4.622347 6.934256 6.071687 43 H 2.137792 7.847870 3.938386 6.552724 4.573019 44 H 2.798015 5.163449 2.683088 3.642086 2.564053 45 H 4.096692 4.614388 3.792525 2.553044 3.056116 46 H 4.259935 7.311402 6.160080 2.614719 3.063811 47 H 4.433113 8.530626 6.745532 3.861263 2.517166 48 H 3.079326 7.764580 5.621802 3.716570 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324848 0.000000 38 H 4.726922 2.462430 0.000000 39 H 6.304288 4.964000 4.308053 0.000000 40 H 4.757451 4.302352 4.962821 2.477660 0.000000 41 H 8.185044 8.731388 9.990723 7.242128 5.376633 42 H 11.087235 12.184100 13.834458 11.493621 9.442183 43 H 9.715359 11.115009 13.068763 11.478062 9.187953 44 H 5.965127 7.011275 8.965111 8.253666 6.074911 45 H 4.771744 5.428777 7.244230 6.627711 4.575789 46 H 5.813795 6.860506 8.424267 6.308067 3.967226 47 H 5.432616 7.011651 8.900195 7.514952 5.116650 48 H 6.732037 8.111481 9.907130 8.017532 5.634205 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958046 4.510630 0.000000 45 H 4.539420 7.164354 6.068055 1.773115 0.000000 46 H 3.523771 6.454827 6.092446 4.758595 4.400916 47 H 4.916924 6.925444 6.014079 4.910571 4.845286 48 H 3.563212 5.188129 4.585724 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326840 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431004046 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7886917796 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000012 0.000007 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2254 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2033 993. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000267 -0.000003022 -0.000001865 2 9 -0.000000550 -0.000001599 -0.000001009 3 9 0.000002125 0.000002571 0.000001270 4 8 0.000000639 0.000000797 0.000000269 5 7 -0.000002089 0.000000601 0.000000746 6 7 -0.000002355 0.000001624 0.000001294 7 7 -0.000002683 0.000002171 0.000001799 8 7 0.000000363 -0.000000918 -0.000000718 9 7 0.000000171 0.000002037 0.000001296 10 6 -0.000002704 0.000002245 0.000001937 11 6 -0.000002510 0.000001049 0.000001248 12 6 -0.000001372 -0.000000332 -0.000000004 13 6 0.000000024 -0.000000087 -0.000000140 14 6 0.000000735 -0.000001358 -0.000000974 15 6 0.000002318 -0.000001132 -0.000001108 16 6 0.000000508 -0.000001631 -0.000001023 17 6 -0.000000392 -0.000002551 -0.000001537 18 6 0.000000099 -0.000001293 -0.000000891 19 6 -0.000000062 0.000001587 0.000000740 20 6 0.000000028 -0.000000663 -0.000000448 21 6 -0.000000678 -0.000001021 -0.000000491 22 6 -0.000000557 -0.000000404 -0.000000147 23 6 0.000000203 0.000000696 0.000000525 24 6 0.000000804 0.000001157 0.000000737 25 6 0.000000791 0.000000431 0.000000150 26 6 0.000000586 0.000000066 0.000000059 27 6 0.000001125 0.000001212 0.000000647 28 6 0.000001428 0.000001556 0.000000759 29 6 0.000001139 0.000000794 0.000000313 30 6 0.000000420 -0.000000264 -0.000000217 31 6 0.000000165 -0.000000555 -0.000000388 32 1 -0.000003006 0.000003084 0.000002440 33 1 -0.000002328 0.000000699 0.000000772 34 1 0.000000573 0.000000405 0.000000191 35 1 0.000000344 -0.000002048 -0.000001319 36 1 -0.000000717 -0.000003139 -0.000001856 37 1 -0.000001310 -0.000001862 -0.000000946 38 1 -0.000001246 -0.000000624 -0.000000204 39 1 0.000001380 0.000002011 0.000001008 40 1 0.000001351 0.000000763 0.000000223 41 1 0.000001465 0.000001807 0.000000918 42 1 0.000001351 0.000001080 0.000000460 43 1 0.000000139 -0.000000870 -0.000000580 44 1 -0.000001819 -0.000001028 -0.000000298 45 1 -0.000001683 -0.000000622 -0.000000131 46 1 0.000002718 -0.000000454 -0.000000738 47 1 0.000002734 -0.000001963 -0.000001696 48 1 0.000002603 -0.000001001 -0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003139 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 0.000000053 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= 2.82D-11 DEPred=-1.02D-11 R=-2.77D+00 Trust test=-2.77D+00 RLast= 6.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00199 0.00295 0.00327 0.00420 0.00801 Eigenvalues --- 0.00859 0.00995 0.01350 0.01556 0.01649 Eigenvalues --- 0.01807 0.01887 0.02046 0.02064 0.02125 Eigenvalues --- 0.02135 0.02151 0.02169 0.02177 0.02184 Eigenvalues --- 0.02195 0.02202 0.02210 0.02217 0.02226 Eigenvalues --- 0.02231 0.02242 0.02245 0.02289 0.02357 Eigenvalues --- 0.02473 0.02496 0.02527 0.03203 0.04659 Eigenvalues --- 0.04739 0.04887 0.05197 0.05482 0.05547 Eigenvalues --- 0.05635 0.06006 0.06079 0.06757 0.07101 Eigenvalues --- 0.07287 0.08458 0.08506 0.09403 0.12633 Eigenvalues --- 0.14966 0.15598 0.15818 0.15912 0.15993 Eigenvalues --- 0.15999 0.16001 0.16002 0.16008 0.16016 Eigenvalues --- 0.16020 0.16082 0.16192 0.16791 0.18453 Eigenvalues --- 0.19228 0.20356 0.20920 0.22030 0.22092 Eigenvalues --- 0.22557 0.22934 0.23381 0.23555 0.23941 Eigenvalues --- 0.24161 0.24711 0.24944 0.24976 0.25012 Eigenvalues --- 0.25178 0.25328 0.25620 0.25832 0.26877 Eigenvalues --- 0.27806 0.28588 0.29561 0.30079 0.30461 Eigenvalues --- 0.31653 0.33357 0.34429 0.34478 0.34582 Eigenvalues --- 0.34586 0.34744 0.34840 0.34968 0.35291 Eigenvalues --- 0.35360 0.35393 0.35423 0.35434 0.35453 Eigenvalues --- 0.35655 0.35903 0.35924 0.36474 0.36957 Eigenvalues --- 0.40736 0.41245 0.41983 0.42253 0.42302 Eigenvalues --- 0.42999 0.43801 0.45368 0.46290 0.46478 Eigenvalues --- 0.46736 0.47024 0.47117 0.47343 0.47473 Eigenvalues --- 0.47843 0.48258 0.49452 0.50762 0.52346 Eigenvalues --- 0.52855 0.53972 0.54368 0.56030 0.59535 Eigenvalues --- 0.64362 0.67266 1.26270 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-5.53305334D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99447557D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003607 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 -0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 -0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 -0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 -0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 -0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11266 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 -0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89459 -0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 -0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 -0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08159 -0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00001 -0.00001 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82475 D7 -2.93202 0.00000 0.00000 0.00000 0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06149 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55337 -0.00000 0.00000 -0.00003 -0.00003 -1.55340 D15 2.59041 -0.00000 0.00000 -0.00003 -0.00003 2.59038 D16 0.54158 -0.00000 0.00000 -0.00003 -0.00003 0.54155 D17 1.48100 -0.00000 0.00000 -0.00002 -0.00002 1.48098 D18 -0.65840 -0.00000 0.00000 -0.00003 -0.00003 -0.65843 D19 -2.70723 -0.00000 0.00000 -0.00003 -0.00003 -2.70726 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00001 0.00001 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00001 -0.00001 0.94593 D31 3.06815 -0.00000 0.00000 -0.00001 -0.00001 3.06814 D32 -1.10194 0.00000 0.00000 -0.00001 -0.00001 -1.10195 D33 3.06661 -0.00000 0.00000 -0.00001 -0.00001 3.06660 D34 -1.09437 -0.00000 0.00000 -0.00001 -0.00001 -1.09438 D35 1.01872 0.00000 0.00000 -0.00001 -0.00001 1.01871 D36 -1.11841 -0.00000 0.00000 -0.00001 -0.00001 -1.11842 D37 1.00380 0.00000 0.00000 -0.00001 -0.00001 1.00379 D38 3.11689 0.00000 0.00000 -0.00001 -0.00001 3.11688 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00001 0.00001 -0.03433 D49 -3.13695 -0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00001 0.00001 2.04067 D51 -1.06194 -0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00001 0.00001 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00002 0.00002 2.33834 D64 -0.80525 0.00000 0.00000 0.00001 0.00001 -0.80524 D65 -1.81011 0.00000 0.00000 0.00002 0.00002 -1.81008 D66 1.32950 -0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00002 0.00002 0.27575 D68 -2.86784 -0.00000 0.00000 0.00001 0.00001 -2.86783 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 -0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00003 0.00003 2.85480 D74 -0.28468 0.00000 0.00000 0.00003 0.00003 -0.28465 D75 -0.29985 0.00000 0.00000 0.00003 0.00003 -0.29982 D76 2.84389 0.00000 0.00000 0.00003 0.00003 2.84392 D77 3.13309 -0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02811 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03254 D103 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.002581D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995290 7.984977 6.706995 2 9 0 -2.013255 10.796971 2.824111 3 9 0 2.464981 9.474887 0.055322 4 8 0 1.049346 8.394189 4.508630 5 7 0 1.082642 11.161250 5.094718 6 7 0 2.109825 10.877143 5.922003 7 7 0 2.698328 12.493189 4.451701 8 7 0 -0.529508 7.361464 6.476908 9 7 0 3.814730 4.262561 11.911974 10 6 0 3.050893 11.702701 5.498333 11 6 0 1.451440 12.117183 4.223882 12 6 0 -0.144333 10.404390 5.144985 13 6 0 -0.083831 9.167767 4.205477 14 6 0 -1.387563 8.322393 4.373127 15 6 0 -1.376803 7.100115 3.447922 16 6 0 -1.519751 7.874613 5.800607 17 6 0 -2.201352 7.297018 8.062443 18 6 0 -0.888215 7.035639 7.764942 19 6 0 3.015745 4.734983 11.210636 20 6 0 0.111600 6.450099 8.664307 21 6 0 -0.089933 6.416655 10.052581 22 6 0 0.857122 5.851862 10.892017 23 6 0 2.034209 5.314817 10.349166 24 6 0 2.251445 5.349864 8.964348 25 6 0 1.294796 5.913972 8.134136 26 6 0 0.063568 9.644279 2.769430 27 6 0 1.204408 9.322820 2.034216 28 6 0 1.351641 9.799472 0.739521 29 6 0 0.395568 10.598712 0.128770 30 6 0 -0.748005 10.925734 0.851693 31 6 0 -0.893008 10.448042 2.145213 32 1 0 4.024832 11.739378 5.967511 33 1 0 0.788586 12.503996 3.463071 34 1 0 0.848971 7.941041 5.352917 35 1 0 -2.242252 8.957275 4.125861 36 1 0 -2.739500 7.104849 8.980138 37 1 0 -0.985627 6.851313 10.484958 38 1 0 0.697348 5.831345 11.965098 39 1 0 3.163215 4.933226 8.548637 40 1 0 1.454099 5.936191 7.061433 41 1 0 1.973091 8.705222 2.482044 42 1 0 0.544955 10.954402 -0.884959 43 1 0 -1.528250 11.547354 0.425290 44 1 0 -0.975333 11.056848 4.874952 45 1 0 -0.275454 10.079376 6.178276 46 1 0 -0.498788 6.482922 3.651678 47 1 0 -2.274115 6.495446 3.601929 48 1 0 -1.346571 7.413065 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893719 0.000000 3 F 8.733793 5.428508 0.000000 4 O 4.621617 4.241520 4.796236 0.000000 5 N 5.414581 3.856544 5.490919 2.828646 0.000000 6 N 5.919716 5.157824 6.042383 3.047507 1.349156 7 N 7.604447 5.265474 5.337859 4.418618 2.190427 8 N 2.553779 5.229449 7.393935 2.726429 4.352913 9 N 9.344761 12.619555 13.021918 8.917802 10.076269 10 C 7.199908 5.798052 5.910399 3.991486 2.080886 11 C 6.558536 3.963135 5.038441 3.755456 1.344684 12 C 4.052331 3.005569 5.794581 2.422959 1.442509 13 C 4.016613 2.878395 4.880015 1.405139 2.474951 14 C 2.854045 2.985712 5.900320 2.441729 3.831673 15 C 3.744868 3.802757 5.648768 2.947190 5.025299 16 C 1.735204 4.200387 7.172675 2.922229 4.251202 17 C 1.714895 6.302790 9.520071 4.939676 5.875738 18 C 2.541705 6.310717 8.753976 4.025341 5.294813 19 C 8.183996 11.505318 12.133056 7.885011 9.079551 20 C 3.979910 7.584075 9.423500 4.682788 5.989978 21 C 4.700391 8.668166 10.762227 5.995330 6.961790 22 C 6.075004 9.888593 11.538868 6.873718 7.864423 23 C 6.759514 10.151967 11.111029 6.675653 7.918048 24 C 6.290286 9.249928 9.819988 5.528687 7.079008 25 C 4.972990 7.936198 8.905991 4.399547 6.067701 26 C 5.254932 2.375897 3.627928 2.357817 2.957478 27 C 6.423562 3.626350 2.351210 2.647475 3.572299 28 C 7.602562 4.082040 1.346480 4.033905 4.571055 29 C 7.848731 3.620304 2.356024 4.946769 5.044716 30 C 6.926969 2.346885 3.614200 4.797122 4.627093 31 C 5.594295 1.355584 4.073177 3.684670 3.620972 32 H 7.995278 6.872233 6.520355 4.708730 3.122896 33 H 6.727726 3.342532 4.857834 4.248730 2.133473 34 H 4.076003 4.769018 5.747058 0.978934 3.238984 35 H 2.859140 2.265275 6.244618 3.361279 4.105011 36 H 2.450966 7.214975 10.599813 6.001011 6.794090 37 H 4.426843 8.678295 11.294562 6.499083 7.204720 38 H 6.776529 10.749997 12.579454 7.892463 8.703934 39 H 7.115617 9.692757 9.656635 5.724365 7.419341 40 H 4.911233 7.321518 7.913902 3.566845 5.595283 41 H 6.561537 4.514795 2.592937 2.248799 3.694731 42 H 8.887553 4.508484 2.599922 5.991653 6.007364 43 H 7.369026 2.559814 4.514188 5.767159 5.363710 44 H 4.107676 2.313172 6.129208 3.365007 2.072308 45 H 3.473263 3.845168 6.735426 2.717107 2.046699 46 H 4.221807 4.646450 5.538010 2.604616 5.144904 47 H 3.518555 4.379059 6.626802 3.933538 5.938515 48 H 4.646167 3.474810 4.927605 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431027 6.391790 0.000000 9 N 9.085106 11.164464 7.616794 0.000000 10 C 1.321610 1.358164 5.711674 9.852610 0.000000 11 C 2.203357 1.322123 5.622912 11.242196 2.086688 12 C 2.430737 3.595059 3.343916 9.959336 3.466979 13 C 3.268112 4.342748 2.936112 9.932266 4.233658 14 C 4.599727 5.839197 2.466888 10.018997 5.691439 15 C 5.704699 6.833704 3.156099 10.326853 6.707643 16 C 4.712086 6.398671 1.304333 8.879888 5.969625 17 C 5.998752 8.002781 2.305024 7.760158 7.319207 18 C 5.209781 7.322958 1.376178 6.856057 6.514258 19 C 8.155763 10.294353 6.471121 1.163372 9.010036 20 C 5.577800 7.807442 2.454857 5.389419 6.800932 21 C 6.465026 8.721726 3.724423 4.831548 7.651683 22 C 7.178005 9.432652 4.867734 3.509079 8.254501 23 C 7.109498 9.313977 5.075017 2.592270 8.085128 24 C 6.310843 8.461134 4.238821 3.509214 7.280860 25 C 5.494622 7.669180 2.858273 4.832110 6.598539 26 C 3.955482 4.229454 4.394129 11.252565 4.539618 27 C 4.283758 4.257613 5.156635 11.401320 4.590582 28 C 5.347368 4.780163 6.511544 12.710149 5.399633 29 C 6.047954 5.251617 7.185708 13.808743 6.091121 30 C 5.820446 5.224383 6.662942 13.694752 6.051988 31 C 4.844097 4.732885 5.331292 12.482491 5.326531 32 H 2.100660 2.150703 6.337793 9.554243 1.081679 33 H 3.230893 2.150493 6.104607 12.184530 3.146808 34 H 3.245660 4.995434 1.870687 8.083822 4.361158 35 H 5.084545 6.084258 3.317759 10.924785 6.118695 36 H 6.862824 8.894432 3.349042 7.722188 8.172630 37 H 6.827129 9.044472 4.066051 5.637503 8.043376 38 H 7.998385 10.238907 5.828093 3.490269 9.046052 39 H 6.583235 8.611274 4.881046 3.490888 7.425817 40 H 5.112855 7.166103 2.511528 5.648129 6.184309 41 H 4.070535 4.330613 4.901797 10.585483 4.386860 42 H 6.984949 5.956913 8.262007 14.806541 6.898267 43 H 6.625603 5.913590 7.425714 14.613677 6.835821 44 H 3.262945 3.967115 4.052269 10.891589 4.125073 45 H 2.528175 4.201302 2.746046 9.134563 3.763256 46 H 5.591817 6.854552 2.958835 9.579610 6.576965 47 H 6.618227 7.837105 3.472627 10.541188 7.685542 48 H 6.028591 6.809861 4.157307 11.270455 6.879832 11 12 13 14 15 11 C 0.000000 12 C 2.515668 0.000000 13 C 3.325124 1.554211 0.000000 14 C 4.741588 2.544818 1.562844 0.000000 15 C 5.811373 3.913725 2.553596 1.532998 0.000000 16 C 5.414189 2.953200 2.505704 1.501892 2.481009 17 C 7.163200 4.732721 4.781190 3.914677 4.691743 18 C 6.620814 4.331976 4.226440 3.661898 4.345059 19 C 10.283903 8.883715 8.850378 8.888766 9.227570 20 C 7.323140 5.299768 5.225426 4.916014 5.463381 21 C 8.297323 6.323724 6.461987 6.129590 6.763480 22 C 9.169050 7.399784 7.522661 7.323801 7.871664 23 C 9.172290 7.598243 7.554881 7.514458 7.902497 24 C 8.301123 6.773148 6.532745 6.569446 6.830704 25 C 7.334470 5.583007 5.284141 5.209676 5.523130 26 C 3.186986 2.502849 1.520204 2.534760 3.001298 27 C 3.558669 3.558902 2.529422 3.631759 3.688039 28 C 4.185991 4.691693 3.804272 4.784151 4.697486 29 C 4.493392 5.048928 4.347064 5.135733 5.137923 30 C 4.198663 4.366758 3.844404 4.425711 4.665957 31 C 3.550118 3.092095 2.557061 3.118745 3.624876 32 H 3.131345 4.454288 5.157427 6.596353 7.553062 33 H 1.080664 2.847371 3.527422 4.801004 5.821604 34 H 4.367820 2.664203 1.921352 2.471336 3.047987 35 H 4.861892 2.744817 2.170122 1.093028 2.158158 36 H 8.081426 5.685971 5.840000 4.953252 5.697577 37 H 8.536378 6.468960 6.753597 6.299215 7.052290 38 H 10.000342 8.254399 8.482551 8.257735 8.857435 39 H 8.558207 7.242814 6.880238 7.044921 7.164109 40 H 6.801203 5.117867 4.578733 4.582138 4.735629 41 H 3.866213 3.802882 2.723067 3.875145 3.838108 42 H 5.317334 6.094084 5.431388 6.189473 6.109219 43 H 4.861333 5.049466 4.694528 5.099567 5.379329 44 H 2.727165 1.090495 2.193536 2.810518 4.225320 45 H 3.309755 1.091108 2.181671 2.753605 4.188532 46 H 5.989633 4.211118 2.772593 2.166578 1.092407 47 H 6.772777 4.711351 3.507551 2.172200 1.092936 48 H 5.768922 4.233533 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716917 3.032124 2.500737 3.716766 1.403224 22 C 5.971893 4.410128 3.771753 2.451243 2.424125 23 C 6.314474 5.205593 4.263801 1.428898 2.797149 24 C 5.532228 4.942899 3.760037 2.451130 2.424765 25 C 4.148632 3.760452 2.481929 3.717060 1.403020 26 C 3.850539 6.217353 5.715421 10.201495 6.704824 27 C 4.868680 7.214055 6.515480 10.418055 7.307863 28 C 6.128994 8.515352 7.874787 11.750002 8.692424 29 C 6.577150 8.977101 8.523774 12.808451 9.494579 30 C 5.864868 8.202116 7.933821 12.641159 9.044731 31 C 4.514116 6.830397 6.574639 11.406107 7.713065 32 H 6.760671 7.930237 7.035193 8.807393 7.110736 33 H 5.676591 7.563503 7.156863 11.195650 8.010046 34 H 2.411573 4.130468 3.107319 7.020441 3.705662 35 H 2.121070 4.272564 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215570 6.611674 2.942315 37 H 4.824477 2.746856 2.727994 4.584370 2.163250 38 H 6.862319 5.077536 4.648187 2.673236 3.408985 39 H 6.175241 5.882387 4.631241 2.673441 3.409786 40 H 3.767087 4.026933 2.681444 4.593204 2.153046 41 H 4.889040 7.109842 6.235670 9.645633 6.838940 42 H 7.644927 10.048615 9.603722 13.823509 10.567167 43 H 6.510233 8.766100 8.639196 13.541786 9.826114 44 H 3.358549 5.079325 4.952753 9.799774 6.063231 45 H 2.559666 3.873071 3.486735 8.044823 4.416085 46 H 2.756277 4.797533 4.168464 8.517340 5.049762 47 H 2.702841 4.532548 4.420770 9.432617 5.596549 48 H 3.435153 5.726774 5.396695 10.188790 6.502496 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967773 8.999365 8.948747 7.848938 6.649149 27 C 8.626429 9.519915 9.267742 8.056513 6.988378 28 C 10.012725 10.904190 10.626538 9.394490 8.353483 29 C 10.779950 11.772558 11.621583 10.443282 9.318867 30 C 10.267482 11.363482 11.376515 10.290880 9.073299 31 C 8.911984 10.034660 10.110561 9.076322 7.823776 32 H 7.870861 8.303493 8.027232 7.276800 6.788425 33 H 9.013831 9.972203 10.032656 9.142517 8.093424 34 H 5.029129 5.919997 5.767526 4.660855 3.470295 35 H 6.798031 8.064154 8.383624 7.524473 6.151314 36 H 2.940059 4.261566 5.278896 5.290535 4.290623 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395853 2.144907 1.084694 41 H 8.173532 8.950681 8.566807 7.304531 6.340134 42 H 11.858499 12.838634 12.658134 11.460009 10.359163 43 H 11.003524 12.152407 12.248222 11.207609 9.956449 44 H 7.008792 8.164242 8.485004 7.726897 6.498072 45 H 5.334808 6.432259 6.740318 6.042823 4.862269 46 H 6.414289 7.393189 7.255129 6.088684 4.861386 47 H 6.810856 7.960165 8.092017 7.109753 5.797942 48 H 7.817833 8.910153 8.888504 7.764016 6.487899 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397743 1.386510 32 H 5.505341 5.409746 6.183936 6.968757 7.043691 33 H 3.030639 3.512039 3.879331 3.860328 3.416331 34 H 3.192535 3.612398 4.998986 5.878818 5.632028 35 H 2.762007 4.048218 5.009258 5.062524 4.102168 36 H 7.271781 8.289731 9.586773 10.019105 9.199828 37 H 8.272294 9.073017 10.446435 11.099610 10.462178 38 H 9.974991 10.538971 11.924249 12.763915 12.310549 39 H 8.074717 8.095871 9.377870 10.519114 10.509555 40 H 5.839930 6.066672 7.409589 8.421485 8.264725 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383432 2.165392 1.084902 44 H 2.740053 3.978430 4.908930 4.961401 4.031808 45 H 3.453184 4.464930 5.683824 6.108724 5.414066 46 H 3.329982 3.685387 4.785838 5.490945 5.257433 47 H 4.009109 4.748882 5.679443 6.002235 5.433255 48 H 2.665059 3.207678 3.966842 4.283278 3.885551 31 32 33 34 35 31 C 0.000000 32 H 6.361026 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428194 4.989107 4.939203 0.000000 35 H 2.822377 7.099867 4.712166 3.477651 0.000000 36 H 7.829602 8.735615 8.487415 5.170404 5.219458 37 H 9.082752 8.330979 9.187359 5.557977 6.815592 38 H 10.966916 9.052516 10.808194 6.942244 8.936796 39 H 9.373898 7.329959 9.424352 4.961381 8.060582 40 H 7.073537 6.440676 7.518456 2.702708 5.604243 41 H 3.371261 5.056108 4.098311 3.176401 4.531531 42 H 3.392062 7.725417 4.622333 6.934253 6.071685 43 H 2.137792 7.847917 3.938401 6.552723 4.573022 44 H 2.798016 5.163447 2.683106 3.642086 2.564065 45 H 4.096692 4.614379 3.792533 2.553043 3.056111 46 H 4.259932 7.311398 6.160052 2.614723 3.063811 47 H 4.433113 8.530623 6.745524 3.861264 2.517165 48 H 3.079324 7.764592 5.621784 3.716573 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324829 0.000000 38 H 4.726914 2.462429 0.000000 39 H 6.304299 4.963999 4.308053 0.000000 40 H 4.757464 4.302352 4.962821 2.477658 0.000000 41 H 8.185043 8.731415 9.990745 7.242092 5.376587 42 H 11.087238 12.184131 13.834482 11.493589 9.442147 43 H 9.715369 11.115042 13.068787 11.478035 9.187924 44 H 5.965161 7.011334 8.965150 8.253623 6.074864 45 H 4.771767 5.428834 7.244268 6.627663 4.575730 46 H 5.813783 6.860499 8.424265 6.308092 3.967255 47 H 5.432595 7.011628 8.900181 7.514985 5.116690 48 H 6.732027 8.111478 9.907130 8.017549 5.634222 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466470 5.958049 4.510632 0.000000 45 H 4.539426 7.164359 6.068056 1.773115 0.000000 46 H 3.523754 6.454813 6.092441 4.758602 4.400916 47 H 4.916910 6.925432 6.014077 4.910581 4.845282 48 H 3.563199 5.188115 4.585719 4.419882 4.745972 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326836 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8430241101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7886155224 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000025 -0.000010 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1358 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1393 610. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000162 -0.000003043 -0.000001813 2 9 -0.000000292 -0.000001706 -0.000000976 3 9 0.000002318 0.000002565 0.000001151 4 8 0.000000721 0.000000715 0.000000221 5 7 -0.000002310 0.000001330 0.000000752 6 7 -0.000001719 0.000001211 0.000001285 7 7 -0.000003014 0.000002236 0.000001838 8 7 0.000000228 -0.000000722 -0.000000668 9 7 0.000000044 0.000002106 0.000001165 10 6 -0.000002792 0.000002200 0.000002113 11 6 -0.000002348 0.000000866 0.000001024 12 6 -0.000001590 -0.000000752 -0.000000143 13 6 0.000000265 -0.000000005 -0.000000290 14 6 0.000000786 -0.000001312 -0.000000838 15 6 0.000002292 -0.000001002 -0.000000947 16 6 0.000000352 -0.000001859 -0.000001244 17 6 -0.000000494 -0.000002383 -0.000001739 18 6 0.000000090 -0.000001573 -0.000000662 19 6 0.000000411 0.000001320 0.000001151 20 6 0.000000049 -0.000000602 -0.000000285 21 6 -0.000000764 -0.000000970 -0.000000766 22 6 -0.000000446 -0.000000380 -0.000000152 23 6 -0.000000187 0.000000867 0.000000535 24 6 0.000000746 0.000001139 0.000000458 25 6 0.000000815 0.000000429 0.000000157 26 6 0.000000370 0.000000209 0.000000023 27 6 0.000001409 0.000001223 0.000000400 28 6 0.000001067 0.000001566 0.000001101 29 6 0.000001231 0.000000848 0.000000177 30 6 0.000000601 -0.000000309 -0.000000294 31 6 -0.000000219 -0.000000531 -0.000000196 32 1 -0.000003009 0.000003130 0.000002429 33 1 -0.000002284 0.000000708 0.000000877 34 1 0.000000617 0.000000299 0.000000470 35 1 0.000000322 -0.000001922 -0.000001360 36 1 -0.000000575 -0.000003125 -0.000001825 37 1 -0.000001271 -0.000001810 -0.000000942 38 1 -0.000001204 -0.000000599 -0.000000174 39 1 0.000001397 0.000001929 0.000001036 40 1 0.000001314 0.000000695 0.000000225 41 1 0.000001413 0.000001849 0.000000897 42 1 0.000001328 0.000001085 0.000000501 43 1 0.000000101 -0.000000871 -0.000000572 44 1 -0.000001927 -0.000000998 -0.000000499 45 1 -0.000001718 -0.000000535 -0.000000019 46 1 0.000002720 -0.000000468 -0.000000759 47 1 0.000002714 -0.000002031 -0.000001733 48 1 0.000002602 -0.000001014 -0.000001091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003130 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 0.000000439 RMS 0.000000089 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= -9.09D-13 DEPred=-2.00D-11 R= 4.54D-02 Trust test= 4.54D-02 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00224 0.00297 0.00341 0.00457 0.00703 Eigenvalues --- 0.00877 0.00986 0.01413 0.01535 0.01648 Eigenvalues --- 0.01807 0.01890 0.02046 0.02064 0.02125 Eigenvalues --- 0.02135 0.02150 0.02169 0.02179 0.02183 Eigenvalues --- 0.02195 0.02202 0.02212 0.02218 0.02226 Eigenvalues --- 0.02231 0.02241 0.02246 0.02286 0.02346 Eigenvalues --- 0.02479 0.02495 0.02559 0.03205 0.04663 Eigenvalues --- 0.04738 0.04889 0.05197 0.05446 0.05545 Eigenvalues --- 0.05634 0.06012 0.06122 0.06717 0.07132 Eigenvalues --- 0.07213 0.08440 0.08509 0.09374 0.12594 Eigenvalues --- 0.14539 0.15645 0.15814 0.15914 0.15991 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16016 0.16084 0.16196 0.16769 0.18437 Eigenvalues --- 0.19178 0.20410 0.20920 0.22029 0.22168 Eigenvalues --- 0.22608 0.22944 0.23361 0.23551 0.23932 Eigenvalues --- 0.24167 0.24702 0.24940 0.24986 0.25016 Eigenvalues --- 0.25159 0.25377 0.25633 0.25834 0.26965 Eigenvalues --- 0.27474 0.28596 0.29553 0.30084 0.30432 Eigenvalues --- 0.31495 0.33386 0.34420 0.34483 0.34562 Eigenvalues --- 0.34589 0.34752 0.34838 0.34953 0.35288 Eigenvalues --- 0.35360 0.35393 0.35414 0.35433 0.35455 Eigenvalues --- 0.35656 0.35903 0.35924 0.36482 0.36958 Eigenvalues --- 0.40781 0.41227 0.41987 0.42128 0.42314 Eigenvalues --- 0.42960 0.43683 0.45369 0.46240 0.46391 Eigenvalues --- 0.46717 0.46921 0.47123 0.47296 0.47495 Eigenvalues --- 0.47840 0.48163 0.49366 0.50693 0.52363 Eigenvalues --- 0.52805 0.54001 0.54374 0.56031 0.59497 Eigenvalues --- 0.64039 0.67188 1.26213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.24577181D-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= 2.24211463D-03 Quartic linear search produced a step of -0.43565. 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 3.27906 -0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 -0.00000 -0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 0.00000 -0.00000 0.00000 0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 -0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 -0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 -0.00000 0.00000 -0.00000 2.49845 R13 2.46483 -0.00000 -0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 0.00000 -0.00000 0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 -0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 -0.00000 -0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 -0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 -0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 -0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 -0.00000 0.00000 0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 -0.00000 0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 -0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 -0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 -0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05115 R37 2.65144 -0.00000 -0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 -0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 -0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 -0.00000 0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 -0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 -0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 -0.00000 -0.00000 -0.00000 1.91559 A4 2.11266 0.00000 0.00000 -0.00000 0.00000 2.11267 A5 2.25087 -0.00000 -0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 -0.00000 0.00000 -0.00000 1.78648 A7 1.78450 0.00000 -0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 -0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 -0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 -0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 -0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 -0.00000 0.00000 1.86660 A18 1.93481 -0.00000 -0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 -0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 -0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 0.00000 1.87358 A24 1.91035 -0.00000 -0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 -0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 -0.00000 0.00000 0.00000 1.93980 A28 1.91415 -0.00000 -0.00000 0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 -0.00000 -0.00000 -0.00000 1.89003 A30 1.91402 -0.00000 0.00000 -0.00000 0.00000 1.91402 A31 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 0.00000 0.00000 -0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 0.00000 -0.00000 0.00000 0.00000 1.92831 A36 1.89760 -0.00000 -0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 -0.00000 -0.00000 -0.00000 1.89459 A38 1.89237 -0.00000 -0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 -0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 -0.00000 0.00000 2.15598 A41 2.14515 0.00000 -0.00000 0.00000 -0.00000 2.14515 A42 1.92651 0.00000 -0.00000 0.00000 0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 -0.00000 -0.00000 -0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 -0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 -0.00000 0.00000 0.00000 2.20893 A48 2.11560 -0.00000 -0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 0.00000 -0.00000 0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 -0.00000 0.00000 2.07815 A51 2.10695 0.00000 -0.00000 0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 -0.00000 0.00000 -0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 0.00000 2.07812 A54 2.08857 0.00000 -0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 -0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 0.00000 2.09730 A60 2.08817 0.00000 -0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 -0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 -0.00000 0.00000 2.10190 A63 2.10719 -0.00000 -0.00000 0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 -0.00000 0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 -0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 -0.00000 0.00000 2.10018 A67 2.13668 -0.00000 -0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 -0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 -0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 -0.00000 -0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 -0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 0.00000 2.11925 A80 2.08159 -0.00000 -0.00000 -0.00000 -0.00000 2.08159 A81 2.08322 -0.00000 -0.00000 0.00000 0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 -0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00001 3.14053 D3 0.00744 -0.00000 -0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82475 0.00000 0.00000 -0.00000 -0.00000 -0.82475 D7 -2.93202 -0.00000 -0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 0.00000 0.00000 -0.00000 -0.00000 3.06149 D10 -0.00995 -0.00000 -0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 -0.00000 0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 -0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09593 D14 -1.55340 0.00000 0.00001 -0.00000 0.00001 -1.55339 D15 2.59038 0.00000 0.00001 -0.00000 0.00001 2.59039 D16 0.54155 0.00000 0.00001 -0.00000 0.00001 0.54156 D17 1.48098 0.00000 0.00001 -0.00001 0.00000 1.48098 D18 -0.65843 0.00000 0.00001 -0.00001 0.00001 -0.65842 D19 -2.70726 0.00000 0.00001 -0.00000 0.00001 -2.70725 D20 -0.00448 -0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 -0.00000 -0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 -0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 -0.00000 -0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 -0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 -0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 -0.00000 -0.00000 -0.00001 3.13458 D28 0.01492 -0.00000 -0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 0.00000 -0.00000 0.00000 -0.00000 -3.13813 D30 0.94593 0.00000 0.00001 -0.00000 0.00000 0.94593 D31 3.06814 0.00000 0.00001 -0.00000 0.00000 3.06814 D32 -1.10195 -0.00000 0.00001 -0.00000 0.00000 -1.10195 D33 3.06660 0.00000 0.00000 -0.00001 -0.00000 3.06660 D34 -1.09438 0.00000 0.00000 -0.00000 -0.00000 -1.09438 D35 1.01871 -0.00000 0.00000 -0.00001 -0.00000 1.01871 D36 -1.11842 0.00000 0.00000 -0.00000 -0.00000 -1.11842 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00378 D38 3.11688 -0.00000 0.00000 -0.00000 -0.00000 3.11688 D39 -1.04089 -0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 0.00000 0.00000 -0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 -0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 -0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 -0.00000 0.00000 -1.06535 D48 -0.03433 -0.00000 -0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 0.00000 -0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 -0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 -0.00000 0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 -0.00000 -0.00000 -0.00001 -2.14163 D53 1.03894 -0.00000 -0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98309 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33834 -0.00000 -0.00001 0.00000 -0.00001 2.33834 D64 -0.80524 -0.00000 -0.00000 0.00000 -0.00000 -0.80525 D65 -1.81008 -0.00000 -0.00001 0.00000 -0.00001 -1.81009 D66 1.32951 0.00000 -0.00000 0.00000 -0.00000 1.32951 D67 0.27575 -0.00000 -0.00001 0.00000 -0.00001 0.27575 D68 -2.86783 0.00000 -0.00000 0.00000 -0.00000 -2.86783 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 -0.00000 0.00000 3.13998 D71 3.10082 0.00000 -0.00000 0.00000 0.00000 3.10082 D72 -0.02834 -0.00000 -0.00000 -0.00000 -0.00000 -0.02834 D73 2.85480 -0.00000 -0.00001 0.00000 -0.00001 2.85479 D74 -0.28465 -0.00000 -0.00001 0.00000 -0.00001 -0.28466 D75 -0.29982 -0.00000 -0.00001 0.00000 -0.00001 -0.29983 D76 2.84392 -0.00000 -0.00001 0.00000 -0.00001 2.84391 D77 3.13310 0.00000 -0.00000 0.00000 -0.00000 3.13310 D78 -0.02811 -0.00000 -0.00000 0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 -0.00000 0.00000 0.00000 -0.01063 D80 3.11135 -0.00000 -0.00000 0.00000 -0.00000 3.11135 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 -0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 -0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 -0.00000 -0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 -0.00000 -0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 -0.00000 0.00000 0.00660 D92 -3.13123 0.00000 0.00000 -0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 -0.00000 0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 -0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 -0.00000 0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 0.00000 0.00000 0.00000 0.00000 0.03254 D103 0.00103 0.00000 -0.00000 0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 -0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 -0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 -0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 -0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 -0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 -0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 -0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 -0.00000 0.00000 0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D121 3.13075 -0.00000 -0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 -0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 -0.00000 -0.00000 -0.00000 -3.14008 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=-2.014881D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995288 7.984981 6.706995 2 9 0 -2.013257 10.796962 2.824109 3 9 0 2.464992 9.474903 0.055329 4 8 0 1.049347 8.394185 4.508630 5 7 0 1.082637 11.161250 5.094719 6 7 0 2.109824 10.877139 5.921998 7 7 0 2.698317 12.493196 4.451704 8 7 0 -0.529509 7.361459 6.476905 9 7 0 3.814729 4.262558 11.911973 10 6 0 3.050888 11.702703 5.498329 11 6 0 1.451430 12.117187 4.223887 12 6 0 -0.144337 10.404385 5.144984 13 6 0 -0.083830 9.167763 4.205476 14 6 0 -1.387563 8.322387 4.373125 15 6 0 -1.376802 7.100110 3.447920 16 6 0 -1.519752 7.874608 5.800605 17 6 0 -2.201349 7.297025 8.062444 18 6 0 -0.888214 7.035639 7.764942 19 6 0 3.015744 4.734980 11.210635 20 6 0 0.111600 6.450099 8.664307 21 6 0 -0.089923 6.416674 10.052582 22 6 0 0.857132 5.851881 10.892018 23 6 0 2.034208 5.314816 10.349166 24 6 0 2.251435 5.349843 8.964345 25 6 0 1.294786 5.913953 8.134133 26 6 0 0.063570 9.644277 2.769430 27 6 0 1.204414 9.322825 2.034219 28 6 0 1.351648 9.799481 0.739525 29 6 0 0.395573 10.598720 0.128774 30 6 0 -0.748003 10.925735 0.851695 31 6 0 -0.893008 10.448039 2.145213 32 1 0 4.024828 11.739380 5.967505 33 1 0 0.788572 12.504004 3.463080 34 1 0 0.848972 7.941037 5.352917 35 1 0 -2.242251 8.957271 4.125859 36 1 0 -2.739495 7.104861 8.980142 37 1 0 -0.985609 6.851348 10.484960 38 1 0 0.697365 5.831379 11.965101 39 1 0 3.163197 4.933189 8.548633 40 1 0 1.454082 5.936157 7.061429 41 1 0 1.973097 8.705228 2.482047 42 1 0 0.544963 10.954414 -0.884954 43 1 0 -1.528249 11.547353 0.425292 44 1 0 -0.975337 11.056841 4.874948 45 1 0 -0.275460 10.079372 6.178275 46 1 0 -0.498787 6.482918 3.651676 47 1 0 -2.274113 6.495441 3.601925 48 1 0 -1.346570 7.413061 2.401007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893713 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621616 4.241520 4.796237 0.000000 5 N 5.414572 3.856544 5.490912 2.828649 0.000000 6 N 5.919711 5.157823 6.042368 3.047505 1.349156 7 N 7.604438 5.265473 5.337850 4.418624 2.190427 8 N 2.553779 5.229446 7.393938 2.726429 4.352915 9 N 9.344761 12.619553 13.021917 8.917800 10.076271 10 C 7.199902 5.798050 5.910382 3.991487 2.080886 11 C 6.558526 3.963134 5.038437 3.755463 1.344683 12 C 4.052323 3.005568 5.794577 2.422960 1.442510 13 C 4.016610 2.878394 4.880015 1.405139 2.474952 14 C 2.854046 2.985709 5.900324 2.441730 3.831673 15 C 3.744872 3.802753 5.648778 2.947190 5.025300 16 C 1.735205 4.200384 7.172678 2.922230 4.251201 17 C 1.714895 6.302784 9.520073 4.939674 5.875729 18 C 2.541705 6.310713 8.753978 4.025339 5.294809 19 C 8.183996 11.505316 12.133056 7.885009 9.079553 20 C 3.979910 7.584071 9.423502 4.682786 5.989975 21 C 4.700391 8.668157 10.762222 5.995322 6.961774 22 C 6.075004 9.888585 11.538862 6.873711 7.864410 23 C 6.759513 10.151964 11.111030 6.675652 7.918049 24 C 6.290285 9.249930 9.819995 5.528692 7.079022 25 C 4.972989 7.936201 8.906000 4.399553 6.067716 26 C 5.254931 2.375896 3.627928 2.357817 2.957477 27 C 6.423563 3.626350 2.351210 2.647476 3.572296 28 C 7.602563 4.082040 1.346480 4.033906 4.571049 29 C 7.848731 3.620304 2.356024 4.946770 5.044711 30 C 6.926967 2.346885 3.614200 4.797123 4.627090 31 C 5.594291 1.355584 4.073177 3.684670 3.620970 32 H 7.995273 6.872231 6.520335 4.708730 3.122896 33 H 6.727715 3.342532 4.857839 4.248740 2.133473 34 H 4.076003 4.769018 5.747060 0.978935 3.238987 35 H 2.859139 2.265271 6.244621 3.361279 4.105008 36 H 2.450967 7.214969 10.599815 6.001009 6.794078 37 H 4.426844 8.678281 11.294552 6.499071 7.204693 38 H 6.776530 10.749987 12.579445 7.892453 8.703913 39 H 7.115616 9.692764 9.656649 5.724376 7.419366 40 H 4.911232 7.321526 7.913918 3.566861 5.595312 41 H 6.561539 4.514795 2.592937 2.248800 3.694728 42 H 8.887553 4.508484 2.599922 5.991654 6.007358 43 H 7.369023 2.559814 4.514188 5.767159 5.363706 44 H 4.107667 2.313169 6.129202 3.365007 2.072307 45 H 3.473253 3.845167 6.735423 2.717110 2.046700 46 H 4.221811 4.646446 5.538020 2.604617 5.144906 47 H 3.518562 4.379055 6.626813 3.933539 5.938516 48 H 4.646170 3.474805 4.927616 3.338427 5.215941 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431028 6.391794 0.000000 9 N 9.085108 11.164470 7.616794 0.000000 10 C 1.321610 1.358164 5.711677 9.852615 0.000000 11 C 2.203357 1.322123 5.622914 11.242200 2.086688 12 C 2.430738 3.595059 3.343916 9.959336 3.466979 13 C 3.268108 4.342750 2.936112 9.932265 4.233657 14 C 4.599726 5.839197 2.466887 10.018996 5.691438 15 C 5.704697 6.833707 3.156099 10.326853 6.707643 16 C 4.712085 6.398671 1.304333 8.879888 5.969626 17 C 5.998745 8.002772 2.305024 7.760159 7.319199 18 C 5.209779 7.322955 1.376178 6.856057 6.514257 19 C 8.155765 10.294359 6.471121 1.163372 9.010041 20 C 5.577799 7.807441 2.454857 5.389419 6.800931 21 C 6.465011 8.721710 3.724422 4.831549 7.651667 22 C 7.177992 9.432639 4.867733 3.509079 8.254488 23 C 7.109499 9.313981 5.075017 2.592271 8.085132 24 C 6.310859 8.461154 4.238822 3.509214 7.280881 25 C 5.494638 7.669200 2.858274 4.832110 6.598559 26 C 3.955476 4.229454 4.394130 11.252563 4.539613 27 C 4.283747 4.257609 5.156637 11.401319 4.590572 28 C 5.347354 4.780155 6.511546 12.710148 5.399619 29 C 6.047943 5.251608 7.185709 13.808742 6.091109 30 C 5.820438 5.224377 6.662942 13.694751 6.051980 31 C 4.844092 4.732882 5.331291 12.482490 5.326526 32 H 2.100660 2.150703 6.337797 9.554251 1.081679 33 H 3.230893 2.150493 6.104609 12.184533 3.146808 34 H 3.245658 4.995439 1.870688 8.083819 4.361160 35 H 5.084542 6.084255 3.317758 10.924784 6.118693 36 H 6.862815 8.894420 3.349041 7.722187 8.172619 37 H 6.827103 9.044443 4.066048 5.637504 8.043348 38 H 7.998364 10.238884 5.828092 3.490269 9.046029 39 H 6.583263 8.611309 4.881047 3.490887 7.425852 40 H 5.112886 7.166139 2.511531 5.648129 6.184345 41 H 4.070522 4.330611 4.901800 10.585482 4.386849 42 H 6.984937 5.956903 8.262008 14.806540 6.898253 43 H 6.625597 5.913583 7.425714 14.613675 6.835813 44 H 3.262947 3.967113 4.052269 10.891590 4.125074 45 H 2.528179 4.201302 2.746047 9.134564 3.763259 46 H 5.591815 6.854557 2.958834 9.579610 6.576966 47 H 6.618226 7.837107 3.472627 10.541189 7.685542 48 H 6.028588 6.809863 4.157306 11.270454 6.879830 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325127 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811375 3.913723 2.553596 1.532997 0.000000 16 C 5.414188 2.953198 2.505704 1.501892 2.481009 17 C 7.163189 4.732712 4.781187 3.914677 4.691747 18 C 6.620811 4.331972 4.226438 3.661898 4.345061 19 C 10.283906 8.883715 8.850377 8.888765 9.227570 20 C 7.323138 5.299765 5.225424 4.916014 5.463382 21 C 8.297307 6.323710 6.461979 6.129588 6.763483 22 C 9.169037 7.399773 7.522655 7.323799 7.871667 23 C 9.172292 7.598242 7.554880 7.514457 7.902497 24 C 8.301139 6.773156 6.532749 6.569447 6.830702 25 C 7.334486 5.583016 5.284147 5.209677 5.523128 26 C 3.186987 2.502848 1.520204 2.534761 3.001300 27 C 3.558669 3.558899 2.529422 3.631762 3.688046 28 C 4.185988 4.691689 3.804272 4.784154 4.697493 29 C 4.493387 5.048924 4.347064 5.135736 5.137929 30 C 4.198659 4.366755 3.844404 4.425712 4.665960 31 C 3.550117 3.092093 2.557060 3.118744 3.624876 32 H 3.131345 4.454289 5.157425 6.596352 7.553062 33 H 1.080664 2.847370 3.527427 4.801006 5.821610 34 H 4.367825 2.664204 1.921353 2.471338 3.047989 35 H 4.861889 2.744814 2.170121 1.093028 2.158158 36 H 8.081413 5.685960 5.839996 4.953252 5.697582 37 H 8.536350 6.468938 6.753584 6.299211 7.052294 38 H 10.000320 8.254383 8.482541 8.257733 8.857438 39 H 8.558236 7.242830 6.880248 7.044923 7.164105 40 H 6.801234 5.117887 4.578746 4.582141 4.735624 41 H 3.866214 3.802880 2.723067 3.875148 3.838116 42 H 5.317328 6.094080 5.431388 6.189475 6.109225 43 H 4.861329 5.049464 4.694528 5.099567 5.379330 44 H 2.727162 1.090495 2.193534 2.810514 4.225316 45 H 3.309754 1.091108 2.181671 2.753604 4.188531 46 H 5.989638 4.211118 2.772594 2.166578 1.092407 47 H 6.772779 4.711350 3.507551 2.172200 1.092936 48 H 5.768925 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032125 2.500736 3.716767 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217351 5.715420 10.201494 6.704823 27 C 4.868683 7.214055 6.515481 10.418054 7.307863 28 C 6.128996 8.515352 7.874788 11.750001 8.692424 29 C 6.577151 8.977100 8.523774 12.808450 9.494578 30 C 5.864868 8.202113 7.933819 12.641158 9.044730 31 C 4.514115 6.830393 6.574636 11.406106 7.713062 32 H 6.760672 7.930232 7.035193 8.807400 7.110737 33 H 5.676591 7.563491 7.156859 11.195652 8.010044 34 H 2.411574 4.130466 3.107318 7.020439 3.705660 35 H 2.121070 4.272563 4.332322 9.781018 5.694210 36 H 3.491382 1.081063 2.215569 6.611673 2.942314 37 H 4.824475 2.746859 2.727994 4.584370 2.163250 38 H 6.862318 5.077538 4.648186 2.673236 3.408985 39 H 6.175242 5.882385 4.631241 2.673440 3.409786 40 H 3.767088 4.026930 2.681443 4.593204 2.153046 41 H 4.889043 7.109843 6.235672 9.645633 6.838941 42 H 7.644929 10.048614 9.603722 13.823508 10.567167 43 H 6.510232 8.766097 8.639194 13.541785 9.826111 44 H 3.358546 5.079316 4.952749 9.799775 6.063229 45 H 2.559664 3.873060 3.486730 8.044824 4.416083 46 H 2.756278 4.797538 4.168467 8.517340 5.049764 47 H 2.702842 4.532556 4.420773 9.432618 5.596551 48 H 3.435153 5.726778 5.396696 10.188790 6.502497 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967765 8.999359 8.948745 7.848943 6.649154 27 C 8.626422 9.519909 9.267742 8.056519 6.988385 28 C 10.012719 10.904183 10.626538 9.394497 8.353490 29 C 10.779943 11.772551 11.621583 10.443288 9.318874 30 C 10.267474 11.363475 11.376514 10.290885 9.073305 31 C 8.911976 10.034653 10.110559 9.076326 7.823780 32 H 7.870847 8.303481 8.027238 7.276824 6.788447 33 H 9.013815 9.972190 10.032657 9.142533 8.093440 34 H 5.029121 5.919991 5.767523 4.660859 3.470300 35 H 6.798029 8.064151 8.383623 7.524474 6.151316 36 H 2.940061 4.261567 5.278895 5.290532 4.290620 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413705 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173526 8.950675 8.566807 7.304538 6.340142 42 H 11.858492 12.838628 12.658134 11.460016 10.359170 43 H 11.003516 12.152400 12.248220 11.207613 9.956454 44 H 7.008780 8.164233 8.485003 7.726905 6.498080 45 H 5.334794 6.432248 6.740318 6.042833 4.862280 46 H 6.414293 7.393192 7.255129 6.088682 4.861384 47 H 6.810863 7.960171 8.092018 7.109749 5.797938 48 H 7.817835 8.910155 8.888505 7.764014 6.487898 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505335 5.409734 6.183920 6.968743 7.043681 33 H 3.030647 3.512047 3.879337 3.860331 3.416332 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048220 5.009260 5.062525 4.102168 36 H 7.271778 8.289731 9.586772 10.019103 9.199825 37 H 8.272281 9.073006 10.446424 11.099597 10.462165 38 H 9.974981 10.538961 11.924239 12.763904 12.310538 39 H 8.074727 8.095883 9.377882 10.519126 10.509564 40 H 5.839943 6.066687 7.409604 8.421499 8.264736 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740049 3.978425 4.908924 4.961395 4.031803 45 H 3.453184 4.464929 5.683821 6.108722 5.414064 46 H 3.329984 3.685394 4.785846 5.490951 5.257435 47 H 4.009111 4.748889 5.679451 6.002242 5.433257 48 H 2.665061 3.207685 3.966850 4.283285 3.885554 31 32 33 34 35 31 C 0.000000 32 H 6.361021 0.000000 33 H 2.965042 4.162949 0.000000 34 H 4.428195 4.989107 4.939211 0.000000 35 H 2.822376 7.099865 4.712163 3.477652 0.000000 36 H 7.829598 8.735606 8.487401 5.170402 5.219458 37 H 9.082738 8.330951 9.187330 5.557966 6.815587 38 H 10.966906 9.052494 10.808173 6.942234 8.936792 39 H 9.373907 7.329998 9.424379 4.961389 8.060585 40 H 7.073548 6.440715 7.518486 2.702724 5.604246 41 H 3.371261 5.056094 4.098320 3.176403 4.531534 42 H 3.392062 7.725401 4.622334 6.934255 6.071687 43 H 2.137792 7.847908 3.938400 6.552724 4.573021 44 H 2.798012 5.163448 2.683100 3.642087 2.564060 45 H 4.096690 4.614383 3.792530 2.553046 3.056108 46 H 4.259932 7.311399 6.160060 2.614725 3.063811 47 H 4.433113 8.530623 6.745528 3.861267 2.517166 48 H 3.079324 7.764590 5.621790 3.716575 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324836 0.000000 38 H 4.726917 2.462429 0.000000 39 H 6.304295 4.963999 4.308053 0.000000 40 H 4.757459 4.302352 4.962821 2.477659 0.000000 41 H 8.185044 8.731405 9.990736 7.242105 5.376604 42 H 11.087238 12.184118 13.834472 11.493600 9.442161 43 H 9.715365 11.115028 13.068776 11.478044 9.187935 44 H 5.965150 7.011313 8.965136 8.253638 6.074881 45 H 4.771755 5.428811 7.244251 6.627680 4.575752 46 H 5.813789 6.860504 8.424270 6.308088 3.967249 47 H 5.432604 7.011639 8.900189 7.514978 5.116679 48 H 6.732031 8.111480 9.907132 8.017547 5.634219 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466466 5.958042 4.510626 0.000000 45 H 4.539425 7.164356 6.068053 1.773115 0.000000 46 H 3.523763 6.454819 6.092442 4.758599 4.400916 47 H 4.916918 6.925439 6.014078 4.910577 4.845282 48 H 3.563208 5.188122 4.585720 4.419879 4.745971 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326837 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432979613 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888893552 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2652 1720. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2768 367. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000211 -0.000002990 -0.000001847 2 9 -0.000000478 -0.000001622 -0.000000982 3 9 0.000002147 0.000002577 0.000001258 4 8 0.000000595 0.000000776 0.000000311 5 7 -0.000001998 0.000000673 0.000000733 6 7 -0.000002268 0.000001474 0.000001306 7 7 -0.000002783 0.000002168 0.000001753 8 7 0.000000419 -0.000000880 -0.000000591 9 7 0.000000099 0.000002080 0.000001234 10 6 -0.000002773 0.000002253 0.000001948 11 6 -0.000002491 0.000001163 0.000001235 12 6 -0.000001419 -0.000000380 0.000000003 13 6 0.000000194 -0.000000162 -0.000000109 14 6 0.000000738 -0.000001330 -0.000000960 15 6 0.000002312 -0.000001126 -0.000001101 16 6 0.000000376 -0.000001674 -0.000001092 17 6 -0.000000394 -0.000002553 -0.000001570 18 6 0.000000079 -0.000001358 -0.000000905 19 6 0.000000350 0.000001340 0.000001085 20 6 0.000000018 -0.000000648 -0.000000394 21 6 -0.000000698 -0.000000969 -0.000000601 22 6 -0.000000742 -0.000000299 -0.000000061 23 6 -0.000000009 0.000000806 0.000000431 24 6 0.000000815 0.000001165 0.000000423 25 6 0.000000746 0.000000420 0.000000136 26 6 0.000000498 0.000000134 0.000000009 27 6 0.000001196 0.000001238 0.000000580 28 6 0.000001409 0.000001541 0.000000784 29 6 0.000001114 0.000000824 0.000000306 30 6 0.000000461 -0.000000268 -0.000000234 31 6 0.000000085 -0.000000586 -0.000000378 32 1 -0.000003007 0.000003087 0.000002448 33 1 -0.000002305 0.000000682 0.000000811 34 1 0.000000532 0.000000431 0.000000217 35 1 0.000000342 -0.000002033 -0.000001343 36 1 -0.000000685 -0.000003140 -0.000001853 37 1 -0.000001278 -0.000001853 -0.000000944 38 1 -0.000001215 -0.000000630 -0.000000163 39 1 0.000001423 0.000001965 0.000001028 40 1 0.000001349 0.000000736 0.000000253 41 1 0.000001449 0.000001819 0.000000916 42 1 0.000001352 0.000001081 0.000000461 43 1 0.000000135 -0.000000873 -0.000000574 44 1 -0.000001851 -0.000001065 -0.000000348 45 1 -0.000001696 -0.000000562 -0.000000102 46 1 0.000002726 -0.000000458 -0.000000740 47 1 0.000002736 -0.000001969 -0.000001705 48 1 0.000002604 -0.000001003 -0.000001072 ------------------------------------------------------------------- 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 0.000000242 RMS 0.000000027 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= -5.46D-12 DEPred=-2.01D-11 R= 2.71D-01 Trust test= 2.71D-01 RLast= 3.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00202 0.00288 0.00317 0.00425 0.00763 Eigenvalues --- 0.00865 0.00980 0.01383 0.01542 0.01649 Eigenvalues --- 0.01807 0.01889 0.02046 0.02064 0.02125 Eigenvalues --- 0.02136 0.02151 0.02169 0.02179 0.02184 Eigenvalues --- 0.02196 0.02202 0.02212 0.02217 0.02226 Eigenvalues --- 0.02231 0.02241 0.02245 0.02290 0.02356 Eigenvalues --- 0.02477 0.02499 0.02537 0.03218 0.04664 Eigenvalues --- 0.04740 0.04882 0.05203 0.05462 0.05548 Eigenvalues --- 0.05635 0.06010 0.06084 0.06755 0.07122 Eigenvalues --- 0.07271 0.08456 0.08504 0.09391 0.12670 Eigenvalues --- 0.15018 0.15638 0.15830 0.15931 0.15992 Eigenvalues --- 0.16000 0.16001 0.16002 0.16009 0.16010 Eigenvalues --- 0.16017 0.16095 0.16223 0.16840 0.18464 Eigenvalues --- 0.19219 0.20404 0.20936 0.22028 0.22182 Eigenvalues --- 0.22580 0.22936 0.23378 0.23560 0.23955 Eigenvalues --- 0.24172 0.24710 0.24955 0.24985 0.25014 Eigenvalues --- 0.25169 0.25362 0.25665 0.25839 0.26942 Eigenvalues --- 0.27676 0.28537 0.29580 0.30103 0.30447 Eigenvalues --- 0.31557 0.33376 0.34423 0.34480 0.34554 Eigenvalues --- 0.34593 0.34748 0.34847 0.34965 0.35289 Eigenvalues --- 0.35360 0.35393 0.35412 0.35435 0.35456 Eigenvalues --- 0.35657 0.35904 0.35925 0.36481 0.36995 Eigenvalues --- 0.41005 0.41251 0.42051 0.42231 0.42316 Eigenvalues --- 0.43036 0.43772 0.45370 0.46275 0.46373 Eigenvalues --- 0.46706 0.46929 0.47119 0.47328 0.47548 Eigenvalues --- 0.47844 0.48234 0.49434 0.50805 0.52358 Eigenvalues --- 0.53006 0.53982 0.54510 0.55982 0.59547 Eigenvalues --- 0.64216 0.67219 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-7.39132106D-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= 2.02217729D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 -0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 -0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 -0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 -0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89459 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14515 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24830 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82475 -0.00000 0.00000 0.00000 0.00000 -0.82475 D7 -2.93202 0.00000 0.00000 0.00000 0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09593 D14 -1.55339 0.00000 0.00000 0.00001 0.00001 -1.55338 D15 2.59039 0.00000 0.00000 0.00001 0.00001 2.59040 D16 0.54156 0.00000 0.00000 0.00001 0.00001 0.54157 D17 1.48098 0.00000 0.00000 0.00001 0.00001 1.48099 D18 -0.65842 0.00000 0.00000 0.00001 0.00001 -0.65841 D19 -2.70725 0.00000 0.00000 0.00001 0.00001 -2.70724 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94593 0.00000 0.00000 0.00001 0.00001 0.94594 D31 3.06814 0.00000 0.00000 0.00001 0.00001 3.06815 D32 -1.10195 0.00000 0.00000 0.00001 0.00001 -1.10195 D33 3.06660 0.00000 0.00000 0.00001 0.00001 3.06660 D34 -1.09438 0.00000 0.00000 0.00001 0.00001 -1.09438 D35 1.01871 0.00000 0.00000 0.00001 0.00001 1.01872 D36 -1.11842 0.00000 0.00000 0.00001 0.00001 -1.11842 D37 1.00378 0.00000 0.00000 0.00001 0.00001 1.00379 D38 3.11688 0.00000 0.00000 0.00001 0.00001 3.11688 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 0.00000 0.00000 -0.00000 -0.00000 -2.14163 D53 1.03894 0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98309 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 -0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99983 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33834 0.00000 0.00000 -0.00000 -0.00000 2.33833 D64 -0.80525 0.00000 0.00000 -0.00000 -0.00000 -0.80525 D65 -1.81009 -0.00000 0.00000 -0.00000 -0.00000 -1.81009 D66 1.32951 -0.00000 0.00000 -0.00000 -0.00000 1.32951 D67 0.27575 -0.00000 0.00000 -0.00000 -0.00000 0.27575 D68 -2.86783 -0.00000 0.00000 -0.00000 -0.00000 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85479 0.00000 0.00000 -0.00000 -0.00000 2.85479 D74 -0.28466 0.00000 0.00000 -0.00000 -0.00000 -0.28466 D75 -0.29983 -0.00000 0.00000 -0.00000 -0.00000 -0.29983 D76 2.84391 0.00000 0.00000 -0.00000 -0.00000 2.84391 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 -0.00000 0.00000 0.00000 0.00000 0.03254 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.285380D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995287 7.984985 6.706998 2 9 0 -2.013255 10.796961 2.824108 3 9 0 2.464997 9.474902 0.055334 4 8 0 1.049348 8.394185 4.508633 5 7 0 1.082635 11.161256 5.094714 6 7 0 2.109830 10.877146 5.921984 7 7 0 2.698305 12.493210 4.451690 8 7 0 -0.529509 7.361458 6.476908 9 7 0 3.814725 4.262546 11.911972 10 6 0 3.050888 11.702715 5.498310 11 6 0 1.451417 12.117199 4.223883 12 6 0 -0.144335 10.404387 5.144986 13 6 0 -0.083829 9.167763 4.205479 14 6 0 -1.387561 8.322388 4.373127 15 6 0 -1.376799 7.100110 3.447923 16 6 0 -1.519751 7.874609 5.800607 17 6 0 -2.201349 7.297028 8.062447 18 6 0 -0.888214 7.035639 7.764944 19 6 0 3.015741 4.734970 11.210635 20 6 0 0.111599 6.450097 8.664308 21 6 0 -0.089924 6.416672 10.052584 22 6 0 0.857130 5.851876 10.892020 23 6 0 2.034205 5.314808 10.349166 24 6 0 2.251432 5.349835 8.964346 25 6 0 1.294783 5.913947 8.134134 26 6 0 0.063572 9.644276 2.769432 27 6 0 1.204417 9.322824 2.034222 28 6 0 1.351652 9.799479 0.739528 29 6 0 0.395578 10.598717 0.128775 30 6 0 -0.747999 10.925732 0.851695 31 6 0 -0.893005 10.448037 2.145214 32 1 0 4.024832 11.739393 5.967477 33 1 0 0.788551 12.504016 3.463084 34 1 0 0.848973 7.941037 5.352919 35 1 0 -2.242250 8.957270 4.125860 36 1 0 -2.739495 7.104864 8.980145 37 1 0 -0.985609 6.851348 10.484963 38 1 0 0.697364 5.831374 11.965102 39 1 0 3.163192 4.933180 8.548633 40 1 0 1.454078 5.936152 7.061430 41 1 0 1.973100 8.705229 2.482052 42 1 0 0.544968 10.954410 -0.884952 43 1 0 -1.528245 11.547350 0.425291 44 1 0 -0.975339 11.056839 4.874952 45 1 0 -0.275453 10.079374 6.178278 46 1 0 -0.498783 6.482919 3.651680 47 1 0 -2.274110 6.495441 3.601929 48 1 0 -1.346566 7.413060 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893713 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621615 4.241520 4.796237 0.000000 5 N 5.414573 3.856539 5.490908 2.828653 0.000000 6 N 5.919718 5.157818 6.042352 3.047503 1.349156 7 N 7.604439 5.265462 5.337843 4.418631 2.190427 8 N 2.553779 5.229448 7.393938 2.726430 4.352922 9 N 9.344761 12.619556 13.021916 8.917801 10.076285 10 C 7.199907 5.798042 5.910365 3.991489 2.080886 11 C 6.558523 3.963124 5.038441 3.755472 1.344683 12 C 4.052322 3.005569 5.794576 2.422960 1.442510 13 C 4.016610 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900325 2.441730 3.831674 15 C 3.744873 3.802753 5.648778 2.947189 5.025300 16 C 1.735205 4.200385 7.172679 2.922230 4.251205 17 C 1.714895 6.302785 9.520073 4.939674 5.875734 18 C 2.541705 6.310715 8.753977 4.025339 5.294817 19 C 8.183996 11.505319 12.133055 7.885010 9.079567 20 C 3.979910 7.584073 9.423501 4.682787 5.989986 21 C 4.700391 8.668160 10.762221 5.995322 6.961784 22 C 6.075004 9.888588 11.538861 6.873712 7.864422 23 C 6.759513 10.151967 11.111028 6.675652 7.918062 24 C 6.290285 9.249932 9.819994 5.528693 7.079036 25 C 4.972989 7.936203 8.905999 4.399554 6.067729 26 C 5.254931 2.375896 3.627928 2.357817 2.957474 27 C 6.423563 3.626350 2.351210 2.647475 3.572292 28 C 7.602563 4.082040 1.346480 4.033905 4.571045 29 C 7.848731 3.620304 2.356024 4.946770 5.044705 30 C 6.926967 2.346885 3.614200 4.797122 4.627083 31 C 5.594291 1.355583 4.073177 3.684670 3.620965 32 H 7.995282 6.872222 6.520310 4.708730 3.122896 33 H 6.727708 3.342521 4.857856 4.248753 2.133473 34 H 4.076002 4.769018 5.747059 0.978935 3.238994 35 H 2.859140 2.265272 6.244622 3.361279 4.105008 36 H 2.450967 7.214970 10.599815 6.001008 6.794083 37 H 4.426845 8.678284 11.294551 6.499070 7.204701 38 H 6.776530 10.749990 12.579444 7.892454 8.703925 39 H 7.115616 9.692766 9.656648 5.724377 7.419381 40 H 4.911231 7.321527 7.913918 3.566862 5.595325 41 H 6.561539 4.514795 2.592937 2.248799 3.694726 42 H 8.887554 4.508484 2.599922 5.991654 6.007352 43 H 7.369023 2.559813 4.514188 5.767159 5.363700 44 H 4.107660 2.313172 6.129205 3.365007 2.072307 45 H 3.473256 3.845171 6.735421 2.717108 2.046700 46 H 4.221813 4.646446 5.538020 2.604615 5.144907 47 H 3.518565 4.379055 6.626814 3.933537 5.938516 48 H 4.646172 3.474805 4.927616 3.338425 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431040 6.391805 0.000000 9 N 9.085129 11.164499 7.616794 0.000000 10 C 1.321610 1.358165 5.711690 9.852645 0.000000 11 C 2.203357 1.322123 5.622923 11.242220 2.086688 12 C 2.430738 3.595058 3.343918 9.959341 3.466979 13 C 3.268106 4.342751 2.936113 9.932267 4.233655 14 C 4.599727 5.839198 2.466887 10.018996 5.691438 15 C 5.704696 6.833706 3.156097 10.326849 6.707642 16 C 4.712092 6.398675 1.304333 8.879888 5.969632 17 C 5.998758 8.002780 2.305024 7.760159 7.319212 18 C 5.209793 7.322967 1.376178 6.856057 6.514272 19 C 8.155786 10.294386 6.471121 1.163372 9.010070 20 C 5.577817 7.807459 2.454857 5.389419 6.800952 21 C 6.465029 8.721728 3.724421 4.831549 7.651689 22 C 7.178012 9.432661 4.867733 3.509080 8.254513 23 C 7.109520 9.314006 5.075017 2.592271 8.085159 24 C 6.310879 8.461180 4.238821 3.509214 7.280907 25 C 5.494657 7.669222 2.858274 4.832110 6.598583 26 C 3.955467 4.229449 4.394130 11.252564 4.539603 27 C 4.283734 4.257605 5.156637 11.401318 4.590560 28 C 5.347340 4.780147 6.511546 12.710148 5.399603 29 C 6.047929 5.251595 7.185709 13.808742 6.091091 30 C 5.820427 5.224363 6.662943 13.694752 6.051965 31 C 4.844083 4.732872 5.331292 12.482491 5.326515 32 H 2.100660 2.150703 6.337811 9.554287 1.081679 33 H 3.230893 2.150493 6.104615 12.184551 3.146807 34 H 3.245664 4.995451 1.870688 8.083821 4.361168 35 H 5.084543 6.084252 3.317759 10.924785 6.118692 36 H 6.862828 8.894428 3.349041 7.722187 8.172633 37 H 6.827120 9.044457 4.066048 5.637504 8.043368 38 H 7.998385 10.238905 5.828092 3.490270 9.046055 39 H 6.583282 8.611337 4.881047 3.490887 7.425879 40 H 5.112903 7.166160 2.511530 5.648129 6.184366 41 H 4.070510 4.330612 4.901800 10.585481 4.386839 42 H 6.984922 5.956888 8.262009 14.806540 6.898234 43 H 6.625587 5.913567 7.425714 14.613677 6.835797 44 H 3.262949 3.967112 4.052267 10.891593 4.125074 45 H 2.528181 4.201303 2.746050 9.134566 3.763261 46 H 5.591813 6.854560 2.958832 9.579605 6.576965 47 H 6.618227 7.837107 3.472625 10.541183 7.685542 48 H 6.028583 6.809860 4.157305 11.270450 6.879825 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325130 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811377 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953198 2.505705 1.501892 2.481009 17 C 7.163192 4.732712 4.781187 3.914677 4.691747 18 C 6.620818 4.331974 4.226439 3.661897 4.345059 19 C 10.283925 8.883719 8.850379 8.888765 9.227566 20 C 7.323150 5.299768 5.225425 4.916014 5.463379 21 C 8.297318 6.323713 6.461979 6.129587 6.763481 22 C 9.169051 7.399776 7.522656 7.323799 7.871664 23 C 9.172309 7.598246 7.554881 7.514457 7.902493 24 C 8.301158 6.773161 6.532751 6.569446 6.830698 25 C 7.334502 5.583020 5.284148 5.209677 5.523124 26 C 3.186988 2.502848 1.520204 2.534761 3.001300 27 C 3.558673 3.558899 2.529422 3.631762 3.688046 28 C 4.185989 4.691689 3.804271 4.784154 4.697493 29 C 4.493383 5.048924 4.347065 5.135736 5.137929 30 C 4.198652 4.366756 3.844404 4.425712 4.665959 31 C 3.550110 3.092094 2.557061 3.118745 3.624876 32 H 3.131345 4.454289 5.157423 6.596353 7.553059 33 H 1.080664 2.847370 3.527432 4.801006 5.821612 34 H 4.367836 2.664206 1.921353 2.471336 3.047987 35 H 4.861886 2.744815 2.170122 1.093028 2.158158 36 H 8.081415 5.685961 5.839996 4.953252 5.697582 37 H 8.536357 6.468940 6.753585 6.299211 7.052293 38 H 10.000333 8.254386 8.482542 8.257732 8.857436 39 H 8.558257 7.242835 6.880249 7.044923 7.164101 40 H 6.801252 5.117891 4.578748 4.582140 4.735620 41 H 3.866222 3.802879 2.723067 3.875149 3.838116 42 H 5.317323 6.094080 5.431388 6.189476 6.109225 43 H 4.861319 5.049465 4.694528 5.099567 5.379329 44 H 2.727160 1.090495 2.193534 2.810512 4.225314 45 H 3.309753 1.091108 2.181672 2.753608 4.188533 46 H 5.989642 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768925 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226048 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850540 6.217351 5.715420 10.201495 6.704823 27 C 4.868683 7.214055 6.515481 10.418054 7.307862 28 C 6.128997 8.515352 7.874788 11.750001 8.692424 29 C 6.577152 8.977100 8.523774 12.808450 9.494578 30 C 5.864869 8.202114 7.933820 12.641159 9.044730 31 C 4.514116 6.830393 6.574637 11.406108 7.713064 32 H 6.760680 7.930248 7.035212 8.807435 7.110762 33 H 5.676591 7.563490 7.156863 11.195669 8.010053 34 H 2.411574 4.130466 3.107318 7.020440 3.705660 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611673 2.942314 37 H 4.824475 2.746860 2.727994 4.584371 2.163250 38 H 6.862318 5.077538 4.648186 2.673236 3.408985 39 H 6.175241 5.882385 4.631241 2.673441 3.409786 40 H 3.767088 4.026930 2.681443 4.593204 2.153046 41 H 4.889043 7.109843 6.235671 9.645632 6.838940 42 H 7.644929 10.048615 9.603723 13.823508 10.567167 43 H 6.510232 8.766097 8.639195 13.541786 9.826113 44 H 3.358542 5.079312 4.952746 9.799777 6.063228 45 H 2.559668 3.873064 3.486734 8.044826 4.416086 46 H 2.756277 4.797538 4.168465 8.517335 5.049761 47 H 2.702841 4.532555 4.420771 9.432613 5.596548 48 H 3.435153 5.726777 5.396695 10.188786 6.502495 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431471 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386596 0.000000 26 C 7.967765 8.999359 8.948746 7.848943 6.649155 27 C 8.626422 9.519909 9.267742 8.056519 6.988385 28 C 10.012718 10.904183 10.626537 9.394496 8.353489 29 C 10.779944 11.772551 11.621583 10.443288 9.318874 30 C 10.267475 11.363476 11.376515 10.290885 9.073305 31 C 8.911977 10.034654 10.110561 9.076327 7.823781 32 H 7.870875 8.303512 8.027271 7.276855 6.788474 33 H 9.013822 9.972200 10.032672 9.142550 8.093454 34 H 5.029121 5.919991 5.767524 4.660860 3.470302 35 H 6.798029 8.064152 8.383623 7.524474 6.151315 36 H 2.940061 4.261567 5.278895 5.290532 4.290620 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173525 8.950674 8.566806 7.304537 6.340142 42 H 11.858493 12.838628 12.658134 11.460015 10.359170 43 H 11.003517 12.152401 12.248222 11.207614 9.956454 44 H 7.008779 8.164233 8.485005 7.726907 6.498081 45 H 5.334797 6.432251 6.740321 6.042836 4.862283 46 H 6.414290 7.393188 7.255125 6.088676 4.861379 47 H 6.810861 7.960167 8.092014 7.109743 5.797932 48 H 7.817833 8.910152 8.888501 7.764010 6.487894 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505323 5.409717 6.183899 6.968721 7.043663 33 H 3.030654 3.512061 3.879350 3.860338 3.416331 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048220 5.009260 5.062526 4.102168 36 H 7.271778 8.289731 9.586772 10.019104 9.199826 37 H 8.272282 9.073005 10.446423 11.099598 10.462166 38 H 9.974982 10.538961 11.924238 12.763905 12.310539 39 H 8.074728 8.095883 9.377881 10.519126 10.509565 40 H 5.839944 6.066688 7.409604 8.421499 8.264736 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740052 3.978428 4.908928 4.961399 4.031807 45 H 3.453184 4.464928 5.683820 6.108722 5.414066 46 H 3.329983 3.685393 4.785845 5.490951 5.257435 47 H 4.009111 4.748889 5.679450 6.002242 5.433257 48 H 2.665061 3.207685 3.966850 4.283285 3.885554 31 32 33 34 35 31 C 0.000000 32 H 6.361008 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989116 4.939222 0.000000 35 H 2.822376 7.099864 4.712158 3.477652 0.000000 36 H 7.829599 8.735625 8.487398 5.170401 5.219459 37 H 9.082740 8.330977 9.187333 5.557965 6.815588 38 H 10.966907 9.052526 10.808181 6.942235 8.936793 39 H 9.373909 7.330029 9.424399 4.961391 8.060585 40 H 7.073549 6.440739 7.518502 2.702726 5.604246 41 H 3.371261 5.056080 4.098337 3.176402 4.531535 42 H 3.392062 7.725376 4.622340 6.934254 6.071688 43 H 2.137792 7.847890 3.938394 6.552723 4.573022 44 H 2.798015 5.163449 2.683096 3.642086 2.564057 45 H 4.096693 4.614385 3.792528 2.553045 3.056113 46 H 4.259931 7.311397 6.160066 2.614721 3.063811 47 H 4.433112 8.530622 6.745528 3.861264 2.517166 48 H 3.079323 7.764583 5.621793 3.716573 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324836 0.000000 38 H 4.726917 2.462429 0.000000 39 H 6.304294 4.963999 4.308053 0.000000 40 H 4.757459 4.302352 4.962821 2.477659 0.000000 41 H 8.185043 8.731404 9.990735 7.242104 5.376604 42 H 11.087238 12.184119 13.834472 11.493600 9.442160 43 H 9.715366 11.115030 13.068778 11.478045 9.187935 44 H 5.965146 7.011311 8.965135 8.253640 6.074882 45 H 4.771758 5.428813 7.244254 6.627683 4.575755 46 H 5.813789 6.860502 8.424266 6.308082 3.967243 47 H 5.432605 7.011638 8.900186 7.514971 5.116673 48 H 6.732032 8.111479 9.907130 8.017542 5.634215 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958047 4.510631 0.000000 45 H 4.539422 7.164356 6.068056 1.773115 0.000000 46 H 3.523762 6.454819 6.092442 4.758597 4.400917 47 H 4.916918 6.925439 6.014078 4.910575 4.845285 48 H 3.563208 5.188122 4.585720 4.419878 4.745973 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8430724345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7886638233 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000003 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1454 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1358 731. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 A.U. after 4 cycles NFock= 4 Conv=0.93D-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 -0.000000194 -0.000003026 -0.000001877 2 9 -0.000000530 -0.000001643 -0.000000909 3 9 0.000002087 0.000002596 0.000001302 4 8 0.000000630 0.000000719 0.000000431 5 7 -0.000002152 0.000000692 0.000000865 6 7 -0.000002238 0.000001417 0.000001189 7 7 -0.000002800 0.000002171 0.000001976 8 7 0.000000470 -0.000000877 -0.000000671 9 7 0.000000157 0.000002049 0.000001277 10 6 -0.000002707 0.000002383 0.000001886 11 6 -0.000002334 0.000001062 0.000001032 12 6 -0.000001433 -0.000000368 0.000000026 13 6 0.000000149 -0.000000172 -0.000000136 14 6 0.000000735 -0.000001297 -0.000000956 15 6 0.000002314 -0.000001194 -0.000001134 16 6 0.000000350 -0.000001601 -0.000001109 17 6 -0.000000395 -0.000002521 -0.000001541 18 6 -0.000000002 -0.000001366 -0.000000881 19 6 0.000000046 0.000001509 0.000000850 20 6 0.000000048 -0.000000656 -0.000000386 21 6 -0.000000682 -0.000001019 -0.000000506 22 6 -0.000000603 -0.000000345 -0.000000109 23 6 0.000000116 0.000000748 0.000000466 24 6 0.000000820 0.000001119 0.000000645 25 6 0.000000813 0.000000422 0.000000148 26 6 0.000000457 0.000000172 0.000000013 27 6 0.000001167 0.000001237 0.000000573 28 6 0.000001505 0.000001534 0.000000711 29 6 0.000001090 0.000000814 0.000000341 30 6 0.000000444 -0.000000271 -0.000000264 31 6 0.000000194 -0.000000572 -0.000000377 32 1 -0.000003037 0.000003072 0.000002448 33 1 -0.000002350 0.000000679 0.000000784 34 1 0.000000578 0.000000455 0.000000193 35 1 0.000000344 -0.000002003 -0.000001331 36 1 -0.000000681 -0.000003120 -0.000001868 37 1 -0.000001285 -0.000001830 -0.000000953 38 1 -0.000001215 -0.000000607 -0.000000193 39 1 0.000001381 0.000001969 0.000001017 40 1 0.000001335 0.000000721 0.000000227 41 1 0.000001457 0.000001822 0.000000910 42 1 0.000001358 0.000001085 0.000000459 43 1 0.000000143 -0.000000873 -0.000000575 44 1 -0.000001856 -0.000001025 -0.000000371 45 1 -0.000001735 -0.000000644 -0.000000111 46 1 0.000002708 -0.000000455 -0.000000746 47 1 0.000002734 -0.000001958 -0.000001698 48 1 0.000002599 -0.000001000 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003120 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 0.000000103 RMS 0.000000025 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 27 DE= -1.41D-11 DEPred=-1.29D-12 R= 1.10D+01 Trust test= 1.10D+01 RLast= 2.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00212 0.00294 0.00330 0.00438 0.00733 Eigenvalues --- 0.00868 0.00976 0.01402 0.01540 0.01650 Eigenvalues --- 0.01807 0.01889 0.02046 0.02064 0.02125 Eigenvalues --- 0.02135 0.02150 0.02169 0.02179 0.02182 Eigenvalues --- 0.02196 0.02202 0.02212 0.02217 0.02226 Eigenvalues --- 0.02231 0.02241 0.02245 0.02287 0.02352 Eigenvalues --- 0.02480 0.02495 0.02554 0.03218 0.04666 Eigenvalues --- 0.04733 0.04882 0.05207 0.05449 0.05548 Eigenvalues --- 0.05635 0.06013 0.06097 0.06743 0.07138 Eigenvalues --- 0.07239 0.08452 0.08494 0.09371 0.12637 Eigenvalues --- 0.14798 0.15653 0.15819 0.15923 0.15990 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16009 Eigenvalues --- 0.16016 0.16094 0.16220 0.16793 0.18460 Eigenvalues --- 0.19197 0.20480 0.21018 0.22027 0.22175 Eigenvalues --- 0.22601 0.22936 0.23383 0.23543 0.23951 Eigenvalues --- 0.24155 0.24708 0.24954 0.24980 0.25016 Eigenvalues --- 0.25172 0.25363 0.25687 0.25835 0.26826 Eigenvalues --- 0.27589 0.28545 0.29560 0.30105 0.30441 Eigenvalues --- 0.31566 0.33388 0.34417 0.34481 0.34559 Eigenvalues --- 0.34592 0.34743 0.34850 0.34960 0.35288 Eigenvalues --- 0.35360 0.35393 0.35417 0.35435 0.35456 Eigenvalues --- 0.35657 0.35904 0.35932 0.36474 0.36998 Eigenvalues --- 0.40817 0.41271 0.42102 0.42226 0.42309 Eigenvalues --- 0.42981 0.43761 0.45370 0.46248 0.46369 Eigenvalues --- 0.46720 0.46921 0.47148 0.47314 0.47590 Eigenvalues --- 0.47842 0.48220 0.49482 0.50854 0.52379 Eigenvalues --- 0.52862 0.54041 0.54408 0.55986 0.59486 Eigenvalues --- 0.64200 0.67245 1.26188 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.00915782D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12366710D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 -0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 -0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05115 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 -0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89459 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 -0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08158 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82475 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09593 0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 0.00000 0.00000 0.00000 0.00000 2.59040 D16 0.54157 0.00000 0.00000 0.00000 0.00000 0.54157 D17 1.48099 -0.00000 0.00000 0.00000 0.00000 1.48099 D18 -0.65841 0.00000 0.00000 0.00000 0.00000 -0.65841 D19 -2.70724 -0.00000 0.00000 0.00000 0.00000 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13458 D28 0.01492 -0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94594 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10195 -0.00000 0.00000 0.00000 0.00000 -1.10195 D33 3.06660 0.00000 0.00000 0.00000 0.00000 3.06660 D34 -1.09438 0.00000 0.00000 0.00000 0.00000 -1.09438 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11842 -0.00000 0.00000 0.00000 0.00000 -1.11842 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11688 -0.00000 0.00000 -0.00000 -0.00000 3.11688 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14163 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33833 D64 -0.80525 -0.00000 0.00000 -0.00000 -0.00000 -0.80525 D65 -1.81009 -0.00000 0.00000 -0.00001 -0.00001 -1.81010 D66 1.32951 0.00000 0.00000 -0.00000 -0.00000 1.32951 D67 0.27575 -0.00000 0.00000 -0.00001 -0.00001 0.27574 D68 -2.86784 0.00000 0.00000 -0.00000 -0.00000 -2.86784 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00001 -0.00001 2.85478 D74 -0.28466 -0.00000 0.00000 -0.00001 -0.00001 -0.28467 D75 -0.29983 -0.00000 0.00000 -0.00001 -0.00001 -0.29984 D76 2.84391 -0.00000 0.00000 -0.00001 -0.00001 2.84390 D77 3.13309 0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11135 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 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 0.000010 0.000004 NO Predicted change in Energy=-2.294606D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995285 7.984989 6.706999 2 9 0 -2.013256 10.796956 2.824107 3 9 0 2.465003 9.474910 0.055338 4 8 0 1.049349 8.394184 4.508634 5 7 0 1.082630 11.161256 5.094714 6 7 0 2.109827 10.877146 5.921982 7 7 0 2.698296 12.493217 4.451695 8 7 0 -0.529509 7.361455 6.476906 9 7 0 3.814724 4.262541 11.911969 10 6 0 3.050882 11.702719 5.498311 11 6 0 1.451410 12.117203 4.223886 12 6 0 -0.144338 10.404384 5.144985 13 6 0 -0.083828 9.167761 4.205478 14 6 0 -1.387560 8.322385 4.373125 15 6 0 -1.376796 7.100106 3.447922 16 6 0 -1.519751 7.874607 5.800606 17 6 0 -2.201347 7.297033 8.062448 18 6 0 -0.888213 7.035640 7.764944 19 6 0 3.015740 4.734966 11.210633 20 6 0 0.111600 6.450097 8.664308 21 6 0 -0.089915 6.416688 10.052584 22 6 0 0.857138 5.851890 10.892020 23 6 0 2.034204 5.314806 10.349165 24 6 0 2.251423 5.349816 8.964342 25 6 0 1.294775 5.913930 8.134131 26 6 0 0.063573 9.644275 2.769432 27 6 0 1.204420 9.322827 2.034224 28 6 0 1.351657 9.799484 0.739531 29 6 0 0.395581 10.598721 0.128777 30 6 0 -0.747998 10.925732 0.851696 31 6 0 -0.893005 10.448035 2.145214 32 1 0 4.024826 11.739399 5.967478 33 1 0 0.788542 12.504020 3.463088 34 1 0 0.848973 7.941035 5.352920 35 1 0 -2.242249 8.957266 4.125857 36 1 0 -2.739491 7.104872 8.980148 37 1 0 -0.985593 6.851378 10.484964 38 1 0 0.697379 5.831402 11.965104 39 1 0 3.163176 4.933147 8.548628 40 1 0 1.454064 5.936123 7.061426 41 1 0 1.973104 8.705233 2.482054 42 1 0 0.544972 10.954415 -0.884949 43 1 0 -1.528245 11.547349 0.425291 44 1 0 -0.975343 11.056835 4.874950 45 1 0 -0.275457 10.079372 6.178277 46 1 0 -0.498780 6.482915 3.651680 47 1 0 -2.274107 6.495436 3.601926 48 1 0 -1.346561 7.413056 2.401009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893708 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621614 4.241520 4.796237 0.000000 5 N 5.414566 3.856538 5.490905 2.828654 0.000000 6 N 5.919713 5.157817 6.042345 3.047501 1.349156 7 N 7.604432 5.265461 5.337842 4.418636 2.190427 8 N 2.553779 5.229446 7.393939 2.726429 4.352923 9 N 9.344761 12.619555 13.021914 8.917799 10.076287 10 C 7.199902 5.798041 5.910359 3.991491 2.080886 11 C 6.558516 3.963123 5.038440 3.755476 1.344683 12 C 4.052315 3.005569 5.794575 2.422960 1.442510 13 C 4.016607 2.878394 4.880015 1.405139 2.474952 14 C 2.854046 2.985708 5.900326 2.441730 3.831674 15 C 3.744877 3.802752 5.648782 2.947189 5.025300 16 C 1.735205 4.200382 7.172680 2.922229 4.251204 17 C 1.714895 6.302781 9.520073 4.939672 5.875727 18 C 2.541705 6.310712 8.753978 4.025338 5.294814 19 C 8.183996 11.505317 12.133054 7.885008 9.079569 20 C 3.979910 7.584071 9.423501 4.682785 5.989985 21 C 4.700392 8.668152 10.762215 5.995315 6.961772 22 C 6.075004 9.888582 11.538856 6.873705 7.864411 23 C 6.759513 10.151965 11.111028 6.675651 7.918063 24 C 6.290284 9.249935 9.819999 5.528697 7.079049 25 C 4.972988 7.936206 8.906005 4.399560 6.067742 26 C 5.254929 2.375896 3.627928 2.357818 2.957473 27 C 6.423563 3.626350 2.351210 2.647476 3.572290 28 C 7.602563 4.082040 1.346480 4.033906 4.571042 29 C 7.848730 3.620304 2.356024 4.946770 5.044702 30 C 6.926965 2.346885 3.614200 4.797123 4.627081 31 C 5.594288 1.355584 4.073177 3.684670 3.620963 32 H 7.995277 6.872221 6.520304 4.708732 3.122896 33 H 6.727700 3.342521 4.857859 4.248757 2.133473 34 H 4.076001 4.769018 5.747060 0.978935 3.238996 35 H 2.859139 2.265270 6.244622 3.361279 4.105007 36 H 2.450967 7.214965 10.599815 6.001006 6.794075 37 H 4.426845 8.678272 11.294541 6.499059 7.204678 38 H 6.776531 10.749981 12.579435 7.892444 8.703908 39 H 7.115615 9.692773 9.656658 5.724386 7.419402 40 H 4.911229 7.321535 7.913930 3.566876 5.595349 41 H 6.561539 4.514795 2.592937 2.248800 3.694724 42 H 8.887553 4.508484 2.599922 5.991654 6.007349 43 H 7.369021 2.559813 4.514188 5.767159 5.363697 44 H 4.107653 2.313170 6.129203 3.365007 2.072306 45 H 3.473248 3.845170 6.735420 2.717108 2.046700 46 H 4.221816 4.646446 5.538026 2.604616 5.144908 47 H 3.518571 4.379054 6.626818 3.933538 5.938516 48 H 4.646175 3.474805 4.927620 3.338425 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431041 6.391807 0.000000 9 N 9.085132 11.164504 7.616793 0.000000 10 C 1.321610 1.358164 5.711692 9.852650 0.000000 11 C 2.203357 1.322123 5.622924 11.242223 2.086688 12 C 2.430738 3.595059 3.343918 9.959341 3.466979 13 C 3.268104 4.342752 2.936113 9.932265 4.233655 14 C 4.599726 5.839199 2.466887 10.018995 5.691439 15 C 5.704694 6.833709 3.156095 10.326846 6.707643 16 C 4.712092 6.398675 1.304333 8.879888 5.969632 17 C 5.998752 8.002773 2.305024 7.760159 7.319206 18 C 5.209791 7.322965 1.376178 6.856057 6.514271 19 C 8.155788 10.294391 6.471121 1.163372 9.010074 20 C 5.577816 7.807459 2.454856 5.389419 6.800953 21 C 6.465016 8.721714 3.724420 4.831549 7.651675 22 C 7.178001 9.432650 4.867732 3.509080 8.254502 23 C 7.109522 9.314009 5.075016 2.592271 8.085162 24 C 6.310894 8.461198 4.238822 3.509214 7.280926 25 C 5.494672 7.669239 2.858275 4.832110 6.598601 26 C 3.955464 4.229450 4.394130 11.252563 4.539602 27 C 4.283729 4.257606 5.156638 11.401317 4.590557 28 C 5.347333 4.780146 6.511547 12.710146 5.399598 29 C 6.047923 5.251593 7.185709 13.808741 6.091086 30 C 5.820423 5.224361 6.662942 13.694751 6.051961 31 C 4.844080 4.732871 5.331291 12.482490 5.326513 32 H 2.100660 2.150703 6.337814 9.554294 1.081679 33 H 3.230893 2.150493 6.104616 12.184554 3.146808 34 H 3.245664 4.995455 1.870687 8.083819 4.361171 35 H 5.084543 6.084251 3.317759 10.924784 6.118692 36 H 6.862821 8.894419 3.349041 7.722187 8.172625 37 H 6.827096 9.044431 4.066045 5.637505 8.043342 38 H 7.998367 10.238885 5.828090 3.490270 9.046035 39 H 6.583307 8.611367 4.881049 3.490887 7.425910 40 H 5.112932 7.166191 2.511532 5.648129 6.184399 41 H 4.070504 4.330614 4.901801 10.585479 4.386837 42 H 6.984916 5.956886 8.262009 14.806539 6.898229 43 H 6.625583 5.913564 7.425713 14.613675 6.835794 44 H 3.262949 3.967110 4.052267 10.891594 4.125074 45 H 2.528183 4.201303 2.746051 9.134567 3.763262 46 H 5.591812 6.854564 2.958830 9.579601 6.576967 47 H 6.618226 7.837109 3.472624 10.541181 7.685543 48 H 6.028581 6.809862 4.157303 11.270447 6.879825 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325131 1.554211 0.000000 14 C 4.741589 2.544817 1.562845 0.000000 15 C 5.811379 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953197 2.505704 1.501892 2.481009 17 C 7.163185 4.732706 4.781184 3.914677 4.691749 18 C 6.620816 4.331971 4.226437 3.661897 4.345059 19 C 10.283928 8.883720 8.850377 8.888764 9.227564 20 C 7.323150 5.299766 5.225423 4.916013 5.463379 21 C 8.297305 6.323702 6.461973 6.129585 6.763482 22 C 9.169041 7.399768 7.522650 7.323797 7.871664 23 C 9.172311 7.598246 7.554880 7.514456 7.902491 24 C 8.301172 6.773169 6.532755 6.569447 6.830694 25 C 7.334517 5.583029 5.284153 5.209678 5.523120 26 C 3.186989 2.502847 1.520204 2.534761 3.001301 27 C 3.558674 3.558897 2.529422 3.631764 3.688049 28 C 4.185989 4.691687 3.804271 4.784155 4.697497 29 C 4.493382 5.048923 4.347064 5.135737 5.137932 30 C 4.198650 4.366754 3.844404 4.425712 4.665961 31 C 3.550110 3.092093 2.557060 3.118744 3.624876 32 H 3.131345 4.454289 5.157422 6.596353 7.553060 33 H 1.080664 2.847370 3.527435 4.801007 5.821615 34 H 4.367840 2.664206 1.921353 2.471337 3.047987 35 H 4.861885 2.744814 2.170122 1.093028 2.158158 36 H 8.081406 5.685954 5.839993 4.953252 5.697585 37 H 8.536334 6.468921 6.753574 6.299207 7.052295 38 H 10.000315 8.254373 8.482533 8.257730 8.857437 39 H 8.558282 7.242850 6.880257 7.044924 7.164095 40 H 6.801278 5.117909 4.578759 4.582143 4.735613 41 H 3.866223 3.802878 2.723067 3.875150 3.838120 42 H 5.317321 6.094079 5.431388 6.189476 6.109228 43 H 4.861317 5.049463 4.694528 5.099567 5.379331 44 H 2.727158 1.090495 2.193534 2.810511 4.225313 45 H 3.309753 1.091108 2.181672 2.753607 4.188533 46 H 5.989646 4.211117 2.772593 2.166578 1.092407 47 H 6.772781 4.711350 3.507551 2.172200 1.092936 48 H 5.768927 4.233532 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716914 3.032127 2.500736 3.716767 1.403224 22 C 5.971891 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942896 3.760036 2.451131 2.424764 25 C 4.148632 3.760450 2.481929 3.717060 1.403020 26 C 3.850539 6.217349 5.715419 10.201493 6.704822 27 C 4.868683 7.214054 6.515481 10.418053 7.307862 28 C 6.128997 8.515351 7.874787 11.750000 8.692423 29 C 6.577152 8.977099 8.523773 12.808449 9.494578 30 C 5.864868 8.202111 7.933818 12.641158 9.044729 31 C 4.514115 6.830390 6.574635 11.406106 7.713062 32 H 6.760680 7.930243 7.035211 8.807441 7.110763 33 H 5.676590 7.563482 7.156861 11.195671 8.010051 34 H 2.411574 4.130464 3.107316 7.020438 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611672 2.942313 37 H 4.824473 2.746862 2.727993 4.584371 2.163250 38 H 6.862317 5.077540 4.648186 2.673236 3.408985 39 H 6.175242 5.882383 4.631241 2.673440 3.409786 40 H 3.767089 4.026928 2.681443 4.593204 2.153046 41 H 4.889045 7.109843 6.235671 9.645631 6.838940 42 H 7.644929 10.048614 9.603722 13.823507 10.567166 43 H 6.510231 8.766095 8.639193 13.541785 9.826111 44 H 3.358540 5.079305 4.952743 9.799778 6.063226 45 H 2.559666 3.873056 3.486730 8.044827 4.416084 46 H 2.756277 4.797540 4.168464 8.517332 5.049760 47 H 2.702842 4.532561 4.420773 9.432611 5.596549 48 H 3.435154 5.726780 5.396695 10.188783 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386596 0.000000 26 C 7.967759 8.999353 8.948745 7.848947 6.649160 27 C 8.626416 9.519903 9.267741 8.056523 6.988391 28 C 10.012712 10.904177 10.626536 9.394501 8.353495 29 C 10.779937 11.772546 11.621582 10.443292 9.318879 30 C 10.267468 11.363470 11.376514 10.290889 9.073309 31 C 8.911971 10.034648 10.110559 9.076330 7.823785 32 H 7.870861 8.303501 8.027276 7.276876 6.788494 33 H 9.013809 9.972190 10.032673 9.142563 8.093467 34 H 5.029114 5.919985 5.767523 4.660864 3.470307 35 H 6.798027 8.064151 8.383623 7.524475 6.151317 36 H 2.940063 4.261569 5.278894 5.290529 4.290617 37 H 1.085424 2.135492 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173519 8.950669 8.566806 7.304542 6.340148 42 H 11.858486 12.838622 12.658133 11.460020 10.359175 43 H 11.003511 12.152395 12.248220 11.207617 9.956458 44 H 7.008769 8.164225 8.485005 7.726915 6.498090 45 H 5.334785 6.432242 6.740321 6.042845 4.862293 46 H 6.414291 7.393188 7.255121 6.088670 4.861373 47 H 6.810865 7.960171 8.092012 7.109738 5.797926 48 H 7.817833 8.910151 8.888499 7.764006 6.487891 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505321 5.409713 6.183893 6.968715 7.043659 33 H 3.030657 3.512065 3.879353 3.860339 3.416331 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102168 36 H 7.271776 8.289730 9.586771 10.019102 9.199823 37 H 8.272271 9.072995 10.446413 11.099587 10.462155 38 H 9.974973 10.538952 11.924229 12.763896 12.310530 39 H 8.074736 8.095892 9.377891 10.519134 10.509573 40 H 5.839954 6.066700 7.409616 8.421509 8.264746 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740050 3.978426 4.908925 4.961396 4.031804 45 H 3.453183 4.464927 5.683819 6.108720 5.414064 46 H 3.329985 3.685397 4.785850 5.490955 5.257437 47 H 4.009112 4.748892 5.679454 6.002244 5.433258 48 H 2.665062 3.207688 3.966854 4.283288 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361005 0.000000 33 H 2.965041 4.162949 0.000000 34 H 4.428195 4.989118 4.939226 0.000000 35 H 2.822375 7.099864 4.712157 3.477652 0.000000 36 H 7.829596 8.735617 8.487389 5.170399 5.219459 37 H 9.082728 8.330950 9.187310 5.557955 6.815585 38 H 10.966898 9.052505 10.808164 6.942227 8.936791 39 H 9.373916 7.330064 9.424421 4.961398 8.060587 40 H 7.073558 6.440773 7.518526 2.702739 5.604248 41 H 3.371261 5.056076 4.098341 3.176403 4.531536 42 H 3.392062 7.725370 4.622341 6.934255 6.071688 43 H 2.137792 7.847886 3.938393 6.552724 4.573021 44 H 2.798013 5.163449 2.683093 3.642087 2.564056 45 H 4.096691 4.614386 3.792527 2.553046 3.056113 46 H 4.259933 7.311399 6.160071 2.614721 3.063811 47 H 4.433113 8.530623 6.745530 3.861264 2.517166 48 H 3.079325 7.764583 5.621797 3.716572 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324843 0.000000 38 H 4.726920 2.462430 0.000000 39 H 6.304291 4.964000 4.308053 0.000000 40 H 4.757454 4.302352 4.962821 2.477659 0.000000 41 H 8.185043 8.731394 9.990726 7.242114 5.376618 42 H 11.087237 12.184108 13.834463 11.493609 9.442171 43 H 9.715363 11.115018 13.068769 11.478053 9.187943 44 H 5.965139 7.011294 8.965123 8.253654 6.074898 45 H 4.771749 5.428793 7.244241 6.627698 4.575774 46 H 5.813792 6.860504 8.424267 6.308074 3.967234 47 H 5.432611 7.011646 8.900192 7.514962 5.116661 48 H 6.732035 8.111480 9.907130 8.017537 5.634209 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466466 5.958044 4.510628 0.000000 45 H 4.539422 7.164355 6.068054 1.773115 0.000000 46 H 3.523767 6.454823 6.092444 4.758597 4.400917 47 H 4.916921 6.925442 6.014078 4.910574 4.845285 48 H 3.563210 5.188126 4.585722 4.419877 4.745973 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432725424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888639185 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2861 2204. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2252 265. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000156 -0.000003031 -0.000001852 2 9 -0.000000521 -0.000001608 -0.000000973 3 9 0.000002097 0.000002585 0.000001296 4 8 0.000000632 0.000000754 0.000000330 5 7 -0.000002068 0.000000583 0.000000697 6 7 -0.000002245 0.000001496 0.000001483 7 7 -0.000002829 0.000002007 0.000001855 8 7 0.000000523 -0.000000895 -0.000000673 9 7 0.000000148 0.000002048 0.000001277 10 6 -0.000002754 0.000002383 0.000001780 11 6 -0.000002367 0.000001330 0.000001157 12 6 -0.000001432 -0.000000362 -0.000000010 13 6 0.000000088 -0.000000193 -0.000000103 14 6 0.000000785 -0.000001338 -0.000000959 15 6 0.000002296 -0.000001183 -0.000001144 16 6 0.000000273 -0.000001591 -0.000001115 17 6 -0.000000334 -0.000002540 -0.000001577 18 6 -0.000000074 -0.000001373 -0.000000740 19 6 0.000000129 0.000001471 0.000000907 20 6 0.000000033 -0.000000633 -0.000000465 21 6 -0.000000666 -0.000001030 -0.000000474 22 6 -0.000000672 -0.000000328 -0.000000111 23 6 0.000000097 0.000000755 0.000000447 24 6 0.000000821 0.000001140 0.000000617 25 6 0.000000804 0.000000430 0.000000145 26 6 0.000000538 0.000000122 0.000000007 27 6 0.000001170 0.000001214 0.000000604 28 6 0.000001480 0.000001541 0.000000697 29 6 0.000001115 0.000000807 0.000000337 30 6 0.000000426 -0.000000262 -0.000000225 31 6 0.000000118 -0.000000561 -0.000000421 32 1 -0.000003038 0.000003054 0.000002456 33 1 -0.000002327 0.000000672 0.000000815 34 1 0.000000528 0.000000467 0.000000169 35 1 0.000000364 -0.000002022 -0.000001326 36 1 -0.000000698 -0.000003124 -0.000001879 37 1 -0.000001302 -0.000001856 -0.000000954 38 1 -0.000001228 -0.000000627 -0.000000198 39 1 0.000001396 0.000001990 0.000001011 40 1 0.000001351 0.000000741 0.000000221 41 1 0.000001456 0.000001817 0.000000917 42 1 0.000001355 0.000001081 0.000000458 43 1 0.000000145 -0.000000874 -0.000000575 44 1 -0.000001832 -0.000001035 -0.000000315 45 1 -0.000001694 -0.000000625 -0.000000098 46 1 0.000002728 -0.000000451 -0.000000734 47 1 0.000002740 -0.000001952 -0.000001693 48 1 0.000002603 -0.000000993 -0.000001068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003124 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 0.000000095 RMS 0.000000029 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= 9.09D-12 DEPred=-2.29D-12 R=-3.96D+00 Trust test=-3.96D+00 RLast= 2.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00202 0.00286 0.00322 0.00423 0.00777 Eigenvalues --- 0.00866 0.00975 0.01383 0.01546 0.01650 Eigenvalues --- 0.01807 0.01889 0.02046 0.02064 0.02125 Eigenvalues --- 0.02136 0.02151 0.02169 0.02180 0.02183 Eigenvalues --- 0.02196 0.02202 0.02212 0.02217 0.02226 Eigenvalues --- 0.02231 0.02241 0.02245 0.02291 0.02375 Eigenvalues --- 0.02478 0.02506 0.02539 0.03218 0.04668 Eigenvalues --- 0.04739 0.04880 0.05210 0.05460 0.05548 Eigenvalues --- 0.05635 0.06005 0.06082 0.06753 0.07143 Eigenvalues --- 0.07292 0.08475 0.08501 0.09378 0.12674 Eigenvalues --- 0.14928 0.15655 0.15802 0.15916 0.15987 Eigenvalues --- 0.15999 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16016 0.16090 0.16215 0.16824 0.18470 Eigenvalues --- 0.19229 0.20394 0.21050 0.22027 0.22139 Eigenvalues --- 0.22578 0.22936 0.23385 0.23557 0.23954 Eigenvalues --- 0.24165 0.24717 0.24953 0.24984 0.25019 Eigenvalues --- 0.25185 0.25373 0.25702 0.25841 0.26866 Eigenvalues --- 0.27731 0.28495 0.29577 0.30112 0.30437 Eigenvalues --- 0.31570 0.33388 0.34418 0.34476 0.34547 Eigenvalues --- 0.34591 0.34754 0.34857 0.34965 0.35289 Eigenvalues --- 0.35360 0.35393 0.35422 0.35434 0.35457 Eigenvalues --- 0.35657 0.35904 0.35932 0.36486 0.37022 Eigenvalues --- 0.40825 0.41276 0.42161 0.42245 0.42311 Eigenvalues --- 0.42989 0.43793 0.45370 0.46201 0.46421 Eigenvalues --- 0.46706 0.46878 0.47173 0.47312 0.47634 Eigenvalues --- 0.47844 0.48256 0.49463 0.50782 0.52370 Eigenvalues --- 0.52917 0.54101 0.54436 0.55975 0.59446 Eigenvalues --- 0.64082 0.67249 1.26136 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.76302255D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02040572D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001718 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 -0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 -0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05115 0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 -0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89459 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 -0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 -0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 -0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82475 D7 -2.93202 0.00000 0.00000 0.00000 0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06149 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 0.00000 0.00000 3.13996 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 -0.00001 -0.00001 -1.55339 D15 2.59040 -0.00000 0.00000 -0.00001 -0.00001 2.59039 D16 0.54157 -0.00000 0.00000 -0.00001 -0.00001 0.54156 D17 1.48099 0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65841 -0.00000 0.00000 -0.00001 -0.00001 -0.65842 D19 -2.70724 -0.00000 0.00000 -0.00001 -0.00001 -2.70725 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94594 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06814 D32 -1.10195 0.00000 0.00000 -0.00000 -0.00000 -1.10195 D33 3.06660 -0.00000 0.00000 -0.00000 -0.00000 3.06660 D34 -1.09438 -0.00000 0.00000 -0.00000 -0.00000 -1.09438 D35 1.01872 0.00000 0.00000 -0.00000 -0.00000 1.01871 D36 -1.11842 0.00000 0.00000 -0.00000 -0.00000 -1.11842 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11688 0.00000 0.00000 -0.00000 -0.00000 3.11688 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33833 0.00000 0.00000 0.00001 0.00001 2.33834 D64 -0.80525 0.00000 0.00000 0.00000 0.00000 -0.80525 D65 -1.81010 0.00000 0.00000 0.00001 0.00001 -1.81009 D66 1.32951 -0.00000 0.00000 0.00000 0.00000 1.32951 D67 0.27574 0.00000 0.00000 0.00001 0.00001 0.27575 D68 -2.86784 -0.00000 0.00000 0.00000 0.00000 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 -0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85478 0.00000 0.00000 0.00002 0.00002 2.85480 D74 -0.28467 0.00000 0.00000 0.00002 0.00002 -0.28465 D75 -0.29984 0.00000 0.00000 0.00002 0.00002 -0.29982 D76 2.84390 0.00000 0.00000 0.00002 0.00002 2.84392 D77 3.13309 -0.00000 0.00000 0.00000 0.00000 3.13309 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02811 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11135 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03254 D103 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 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=-5.442214D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995288 7.984984 6.706998 2 9 0 -2.013255 10.796965 2.824109 3 9 0 2.464990 9.474895 0.055329 4 8 0 1.049347 8.394187 4.508632 5 7 0 1.082638 11.161254 5.094716 6 7 0 2.109827 10.877145 5.921992 7 7 0 2.698315 12.493200 4.451694 8 7 0 -0.529509 7.361461 6.476908 9 7 0 3.814727 4.262551 11.911972 10 6 0 3.050890 11.702709 5.498319 11 6 0 1.451427 12.117193 4.223883 12 6 0 -0.144335 10.404388 5.144985 13 6 0 -0.083829 9.167765 4.205478 14 6 0 -1.387562 8.322390 4.373127 15 6 0 -1.376800 7.100112 3.447923 16 6 0 -1.519751 7.874611 5.800607 17 6 0 -2.201350 7.297026 8.062446 18 6 0 -0.888214 7.035640 7.764944 19 6 0 3.015742 4.734974 11.210635 20 6 0 0.111599 6.450098 8.664308 21 6 0 -0.089929 6.416663 10.052583 22 6 0 0.857126 5.851867 10.892018 23 6 0 2.034206 5.314811 10.349166 24 6 0 2.251438 5.349849 8.964347 25 6 0 1.294789 5.913960 8.134135 26 6 0 0.063570 9.644277 2.769431 27 6 0 1.204413 9.322822 2.034219 28 6 0 1.351648 9.799476 0.739525 29 6 0 0.395573 10.598715 0.128773 30 6 0 -0.748002 10.925733 0.851694 31 6 0 -0.893007 10.448039 2.145213 32 1 0 4.024832 11.739386 5.967491 33 1 0 0.788566 12.504009 3.463078 34 1 0 0.848972 7.941038 5.352918 35 1 0 -2.242251 8.957272 4.125860 36 1 0 -2.739497 7.104861 8.980143 37 1 0 -0.985618 6.851330 10.484961 38 1 0 0.697356 5.831357 11.965100 39 1 0 3.163203 4.933203 8.548635 40 1 0 1.454089 5.936173 7.061432 41 1 0 1.973096 8.705226 2.482049 42 1 0 0.544963 10.954407 -0.884955 43 1 0 -1.528248 11.547351 0.425290 44 1 0 -0.975337 11.056843 4.874951 45 1 0 -0.275454 10.079375 6.178277 46 1 0 -0.498785 6.482920 3.651680 47 1 0 -2.274111 6.495443 3.601929 48 1 0 -1.346568 7.413062 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893715 0.000000 3 F 8.733795 5.428508 0.000000 4 O 4.621616 4.241520 4.796237 0.000000 5 N 5.414575 3.856541 5.490913 2.828650 0.000000 6 N 5.919716 5.157821 6.042366 3.047505 1.349156 7 N 7.604441 5.265467 5.337850 4.418625 2.190427 8 N 2.553779 5.229448 7.393937 2.726430 4.352918 9 N 9.344761 12.619556 13.021917 8.917802 10.076279 10 C 7.199906 5.798046 5.910379 3.991487 2.080886 11 C 6.558527 3.963129 5.038442 3.755466 1.344684 12 C 4.052325 3.005569 5.794578 2.422959 1.442510 13 C 4.016611 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985711 5.900323 2.441730 3.831674 15 C 3.744872 3.802755 5.648774 2.947189 5.025299 16 C 1.735204 4.200385 7.172677 2.922230 4.251203 17 C 1.714895 6.302787 9.520072 4.939675 5.875734 18 C 2.541705 6.310715 8.753977 4.025340 5.294815 19 C 8.183996 11.505319 12.133056 7.885010 9.079561 20 C 3.979910 7.584074 9.423501 4.682787 5.989983 21 C 4.700391 8.668163 10.762225 5.995326 6.961789 22 C 6.075004 9.888591 11.538865 6.873715 7.864424 23 C 6.759514 10.151967 11.111029 6.675653 7.918057 24 C 6.290286 9.249930 9.819991 5.528690 7.079023 25 C 4.972989 7.936200 8.905995 4.399550 6.067715 26 C 5.254931 2.375896 3.627928 2.357817 2.957476 27 C 6.423563 3.626350 2.351210 2.647475 3.572296 28 C 7.602563 4.082040 1.346480 4.033905 4.571049 29 C 7.848731 3.620304 2.356024 4.946770 5.044710 30 C 6.926968 2.346885 3.614200 4.797123 4.627088 31 C 5.594292 1.355584 4.073177 3.684670 3.620968 32 H 7.995279 6.872227 6.520329 4.708729 3.122896 33 H 6.727715 3.342526 4.857848 4.248744 2.133473 34 H 4.076002 4.769018 5.747059 0.978935 3.238990 35 H 2.859140 2.265273 6.244620 3.361279 4.105009 36 H 2.450966 7.214971 10.599814 6.001009 6.794084 37 H 4.426844 8.678290 11.294558 6.499077 7.204712 38 H 6.776530 10.749994 12.579450 7.892459 8.703931 39 H 7.115617 9.692761 9.656641 5.724370 7.419362 40 H 4.911232 7.321522 7.913910 3.566853 5.595304 41 H 6.561538 4.514795 2.592937 2.248799 3.694729 42 H 8.887553 4.508484 2.599922 5.991654 6.007358 43 H 7.369024 2.559814 4.514188 5.767159 5.363704 44 H 4.107665 2.313172 6.129206 3.365007 2.072307 45 H 3.473257 3.845169 6.735423 2.717108 2.046700 46 H 4.221811 4.646448 5.538016 2.604615 5.144906 47 H 3.518562 4.379058 6.626809 3.933537 5.938516 48 H 4.646170 3.474808 4.927611 3.338425 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431034 6.391799 0.000000 9 N 9.085120 11.164484 7.616794 0.000000 10 C 1.321610 1.358164 5.711683 9.852631 0.000000 11 C 2.203357 1.322123 5.622919 11.242211 2.086688 12 C 2.430738 3.595059 3.343917 9.959340 3.466979 13 C 3.268108 4.342749 2.936113 9.932267 4.233656 14 C 4.599727 5.839197 2.466887 10.018996 5.691438 15 C 5.704697 6.833705 3.156098 10.326850 6.707642 16 C 4.712089 6.398673 1.304333 8.879888 5.969629 17 C 5.998754 8.002779 2.305024 7.760159 7.319208 18 C 5.209788 7.322963 1.376178 6.856057 6.514266 19 C 8.155776 10.294373 6.471121 1.163372 9.010056 20 C 5.577809 7.807451 2.454857 5.389419 6.800943 21 C 6.465030 8.721729 3.724423 4.831549 7.651688 22 C 7.178011 9.432659 4.867734 3.509079 8.254510 23 C 7.109511 9.313994 5.075017 2.592271 8.085146 24 C 6.310862 8.461158 4.238821 3.509214 7.280885 25 C 5.494640 7.669202 2.858273 4.832110 6.598562 26 C 3.955474 4.229451 4.394130 11.252565 4.539609 27 C 4.283745 4.257608 5.156637 11.401319 4.590569 28 C 5.347352 4.780154 6.511546 12.710149 5.399615 29 C 6.047940 5.251604 7.185709 13.808743 6.091103 30 C 5.820435 5.224371 6.662943 13.694752 6.051975 31 C 4.844089 4.732878 5.331292 12.482491 5.326522 32 H 2.100660 2.150703 6.337803 9.554269 1.081679 33 H 3.230893 2.150493 6.104612 12.184543 3.146807 34 H 3.245662 4.995443 1.870687 8.083821 4.361164 35 H 5.084544 6.084254 3.317759 10.924785 6.118693 36 H 6.862825 8.894428 3.349041 7.722188 8.172630 37 H 6.827127 9.044467 4.066050 5.637504 8.043374 38 H 7.998388 10.238909 5.828093 3.490269 9.046057 39 H 6.583259 8.611307 4.881046 3.490888 7.425850 40 H 5.112879 7.166132 2.511528 5.648129 6.184338 41 H 4.070521 4.330612 4.901799 10.585482 4.386848 42 H 6.984934 5.956899 8.262008 14.806541 6.898248 43 H 6.625594 5.913577 7.425714 14.613677 6.835807 44 H 3.262947 3.967113 4.052268 10.891592 4.125074 45 H 2.528178 4.201302 2.746049 9.134565 3.763259 46 H 5.591814 6.854556 2.958833 9.579606 6.576964 47 H 6.618227 7.837106 3.472625 10.541184 7.685542 48 H 6.028586 6.809860 4.157305 11.270451 6.879828 11 12 13 14 15 11 C 0.000000 12 C 2.515668 0.000000 13 C 3.325128 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811375 3.913724 2.553596 1.532998 0.000000 16 C 5.414190 2.953199 2.505704 1.501892 2.481009 17 C 7.163194 4.732715 4.781188 3.914677 4.691745 18 C 6.620817 4.331975 4.226440 3.661898 4.345059 19 C 10.283916 8.883718 8.850379 8.888765 9.227567 20 C 7.323146 5.299768 5.225425 4.916014 5.463380 21 C 8.297322 6.323719 6.461984 6.129589 6.763480 22 C 9.169053 7.399781 7.522659 7.323800 7.871664 23 C 9.172302 7.598245 7.554881 7.514457 7.902494 24 C 8.301142 6.773154 6.532748 6.569446 6.830700 25 C 7.334487 5.583014 5.284144 5.209676 5.523126 26 C 3.186988 2.502849 1.520204 2.534761 3.001299 27 C 3.558672 3.558900 2.529422 3.631761 3.688043 28 C 4.185991 4.691691 3.804272 4.784153 4.697490 29 C 4.493387 5.048926 4.347065 5.135735 5.137927 30 C 4.198657 4.366757 3.844404 4.425712 4.665959 31 C 3.550114 3.092094 2.557061 3.118745 3.624876 32 H 3.131345 4.454288 5.157424 6.596352 7.553060 33 H 1.080664 2.847371 3.527429 4.801006 5.821610 34 H 4.367830 2.664205 1.921352 2.471336 3.047987 35 H 4.861889 2.744815 2.170122 1.093028 2.158158 36 H 8.081418 5.685964 5.839998 4.953252 5.697580 37 H 8.536369 6.468951 6.753592 6.299214 7.052291 38 H 10.000339 8.254394 8.482547 8.257734 8.857435 39 H 8.558234 7.242824 6.880243 7.044921 7.164103 40 H 6.801228 5.117878 4.578739 4.582138 4.735623 41 H 3.866219 3.802880 2.723067 3.875147 3.838113 42 H 5.317328 6.094082 5.431388 6.189475 6.109223 43 H 4.861325 5.049465 4.694528 5.099567 5.379330 44 H 2.727162 1.090495 2.193535 2.810514 4.225317 45 H 3.309754 1.091108 2.181671 2.753606 4.188533 46 H 5.989639 4.211117 2.772593 2.166578 1.092407 47 H 6.772779 4.711351 3.507551 2.172200 1.092936 48 H 5.768924 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716916 3.032125 2.500736 3.716767 1.403224 22 C 5.971893 4.410129 3.771753 2.451243 2.424125 23 C 6.314474 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942899 3.760037 2.451131 2.424764 25 C 4.148632 3.760452 2.481929 3.717060 1.403020 26 C 3.850539 6.217351 5.715421 10.201495 6.704824 27 C 4.868682 7.214055 6.515481 10.418054 7.307863 28 C 6.128996 8.515352 7.874788 11.750001 8.692424 29 C 6.577151 8.977100 8.523774 12.808451 9.494579 30 C 5.864868 8.202114 7.933821 12.641160 9.044731 31 C 4.514116 6.830394 6.574638 11.406108 7.713064 32 H 6.760675 7.930242 7.035203 8.807417 7.110750 33 H 5.676591 7.563494 7.156864 11.195662 8.010050 34 H 2.411573 4.130467 3.107319 7.020441 3.705661 35 H 2.121070 4.272564 4.332322 9.781019 5.694211 36 H 3.491381 1.081063 2.215569 6.611674 2.942314 37 H 4.824477 2.746858 2.727994 4.584370 2.163250 38 H 6.862319 5.077537 4.648187 2.673236 3.408985 39 H 6.175241 5.882386 4.631241 2.673441 3.409786 40 H 3.767087 4.026932 2.681444 4.593204 2.153046 41 H 4.889042 7.109843 6.235671 9.645632 6.838940 42 H 7.644928 10.048615 9.603723 13.823509 10.567168 43 H 6.510232 8.766098 8.639195 13.541786 9.826113 44 H 3.358545 5.079316 4.952749 9.799777 6.063229 45 H 2.559667 3.873065 3.486734 8.044826 4.416086 46 H 2.756277 4.797536 4.168464 8.517336 5.049761 47 H 2.702841 4.532553 4.420771 9.432614 5.596548 48 H 3.435153 5.726776 5.396695 10.188787 6.502495 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967770 8.999363 8.948747 7.848940 6.649152 27 C 8.626426 9.519913 9.267742 8.056515 6.988382 28 C 10.012722 10.904187 10.626538 9.394493 8.353486 29 C 10.779948 11.772555 11.621583 10.443285 9.318870 30 C 10.267479 11.363479 11.376515 10.290882 9.073302 31 C 8.911981 10.034658 10.110561 9.076324 7.823778 32 H 7.870871 8.303506 8.027255 7.276830 6.788451 33 H 9.013828 9.972203 10.032666 9.142535 8.093440 34 H 5.029125 5.919994 5.767525 4.660857 3.470298 35 H 6.798031 8.064154 8.383624 7.524473 6.151314 36 H 2.940060 4.261567 5.278896 5.290534 4.290622 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173529 8.950678 8.566807 7.304534 6.340138 42 H 11.858497 12.838632 12.658134 11.460012 10.359167 43 H 11.003521 12.152405 12.248222 11.207611 9.956451 44 H 7.008786 8.164238 8.485005 7.726902 6.498076 45 H 5.334803 6.432256 6.740320 6.042830 4.862276 46 H 6.414289 7.393187 7.255125 6.088678 4.861381 47 H 6.810858 7.960165 8.092014 7.109747 5.797936 48 H 7.817833 8.910152 8.888502 7.764012 6.487896 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505330 5.409729 6.183914 6.968736 7.043674 33 H 3.030649 3.512053 3.879343 3.860335 3.416332 34 H 3.192536 3.612399 4.998987 5.878819 5.632028 35 H 2.762008 4.048219 5.009259 5.062525 4.102168 36 H 7.271779 8.289731 9.586772 10.019104 9.199826 37 H 8.272289 9.073012 10.446430 11.099605 10.462173 38 H 9.974987 10.538967 11.924244 12.763911 12.310545 39 H 8.074722 8.095877 9.377875 10.519120 10.509559 40 H 5.839936 6.066679 7.409596 8.421492 8.264730 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084902 44 H 2.740052 3.978429 4.908928 4.961400 4.031807 45 H 3.453184 4.464929 5.683822 6.108723 5.414066 46 H 3.329983 3.685391 4.785843 5.490949 5.257435 47 H 4.009110 4.748886 5.679447 6.002239 5.433257 48 H 2.665060 3.207682 3.966847 4.283282 3.885553 31 32 33 34 35 31 C 0.000000 32 H 6.361015 0.000000 33 H 2.965041 4.162949 0.000000 34 H 4.428195 4.989111 4.939214 0.000000 35 H 2.822376 7.099865 4.712162 3.477651 0.000000 36 H 7.829600 8.735619 8.487404 5.170402 5.219459 37 H 9.082747 8.330981 9.187347 5.557972 6.815591 38 H 10.966913 9.052525 10.808190 6.942239 8.936795 39 H 9.373903 7.329995 9.424377 4.961385 8.060583 40 H 7.073542 6.440707 7.518480 2.702716 5.604244 41 H 3.371261 5.056091 4.098327 3.176402 4.531533 42 H 3.392062 7.725393 4.622338 6.934254 6.071686 43 H 2.137792 7.847901 3.938398 6.552723 4.573022 44 H 2.798015 5.163448 2.683100 3.642086 2.564060 45 H 4.096692 4.614382 3.792531 2.553044 3.056112 46 H 4.259932 7.311397 6.160061 2.614721 3.063811 47 H 4.433113 8.530622 6.745527 3.861264 2.517166 48 H 3.079324 7.764586 5.621790 3.716573 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324832 0.000000 38 H 4.726916 2.462429 0.000000 39 H 6.304297 4.963999 4.308053 0.000000 40 H 4.757462 4.302352 4.962821 2.477659 0.000000 41 H 8.185043 8.731411 9.990740 7.242097 5.376595 42 H 11.087238 12.184126 13.834478 11.493594 9.442153 43 H 9.715367 11.115037 13.068783 11.478040 9.187929 44 H 5.965151 7.011324 8.965144 8.253631 6.074872 45 H 4.771760 5.428825 7.244262 6.627673 4.575741 46 H 5.813787 6.860500 8.424265 6.308085 3.967248 47 H 5.432602 7.011633 8.900182 7.514977 5.116680 48 H 6.732030 8.111479 9.907130 8.017544 5.634217 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958047 4.510631 0.000000 45 H 4.539424 7.164357 6.068056 1.773115 0.000000 46 H 3.523759 6.454817 6.092442 4.758599 4.400916 47 H 4.916914 6.925437 6.014078 4.910577 4.845284 48 H 3.563204 5.188119 4.585720 4.419880 4.745973 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326837 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8430472050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7886386053 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000017 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3037 2934. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2198 1152. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000347 -0.000002984 -0.000001904 2 9 -0.000000455 -0.000001666 -0.000000942 3 9 0.000002189 0.000002583 0.000001233 4 8 0.000000632 0.000000734 0.000000350 5 7 -0.000002048 0.000001027 0.000000912 6 7 -0.000002218 0.000001334 0.000000994 7 7 -0.000002851 0.000002424 0.000001827 8 7 0.000000235 -0.000000839 -0.000000557 9 7 0.000000155 0.000002047 0.000001270 10 6 -0.000002700 0.000002161 0.000002159 11 6 -0.000002558 0.000000712 0.000001042 12 6 -0.000001428 -0.000000425 0.000000002 13 6 0.000000180 -0.000000078 -0.000000231 14 6 0.000000744 -0.000001289 -0.000000939 15 6 0.000002309 -0.000001118 -0.000001061 16 6 0.000000574 -0.000001791 -0.000001035 17 6 -0.000000379 -0.000002501 -0.000001558 18 6 0.000000238 -0.000001408 -0.000001050 19 6 0.000000093 0.000001492 0.000000888 20 6 0.000000044 -0.000000648 -0.000000359 21 6 -0.000000721 -0.000000984 -0.000000684 22 6 -0.000000538 -0.000000360 -0.000000105 23 6 0.000000066 0.000000753 0.000000529 24 6 0.000000771 0.000001132 0.000000557 25 6 0.000000727 0.000000458 0.000000162 26 6 0.000000452 0.000000177 0.000000024 27 6 0.000001195 0.000001252 0.000000551 28 6 0.000001330 0.000001545 0.000000880 29 6 0.000001149 0.000000824 0.000000272 30 6 0.000000485 -0.000000285 -0.000000259 31 6 0.000000111 -0.000000599 -0.000000292 32 1 -0.000002962 0.000003121 0.000002453 33 1 -0.000002284 0.000000694 0.000000837 34 1 0.000000606 0.000000393 0.000000290 35 1 0.000000323 -0.000001975 -0.000001344 36 1 -0.000000680 -0.000003123 -0.000001814 37 1 -0.000001271 -0.000001809 -0.000000943 38 1 -0.000001205 -0.000000589 -0.000000174 39 1 0.000001381 0.000001939 0.000001024 40 1 0.000001320 0.000000695 0.000000269 41 1 0.000001443 0.000001835 0.000000899 42 1 0.000001347 0.000001088 0.000000470 43 1 0.000000125 -0.000000869 -0.000000581 44 1 -0.000001869 -0.000001033 -0.000000412 45 1 -0.000001733 -0.000000592 -0.000000117 46 1 0.000002704 -0.000000455 -0.000000751 47 1 0.000002720 -0.000001992 -0.000001713 48 1 0.000002599 -0.000001008 -0.000001067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003123 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 0.000000210 RMS 0.000000060 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= -3.64D-12 DEPred=-5.44D-12 R= 6.68D-01 Trust test= 6.68D-01 RLast= 5.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00222 0.00293 0.00344 0.00475 0.00681 Eigenvalues --- 0.00873 0.00977 0.01427 0.01535 0.01650 Eigenvalues --- 0.01807 0.01891 0.02045 0.02064 0.02125 Eigenvalues --- 0.02136 0.02150 0.02169 0.02179 0.02182 Eigenvalues --- 0.02196 0.02203 0.02213 0.02218 0.02227 Eigenvalues --- 0.02231 0.02241 0.02246 0.02287 0.02366 Eigenvalues --- 0.02482 0.02500 0.02592 0.03221 0.04671 Eigenvalues --- 0.04730 0.04894 0.05209 0.05433 0.05547 Eigenvalues --- 0.05635 0.06005 0.06111 0.06730 0.07155 Eigenvalues --- 0.07206 0.08443 0.08496 0.09353 0.12646 Eigenvalues --- 0.14686 0.15667 0.15798 0.15920 0.15986 Eigenvalues --- 0.15999 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16016 0.16091 0.16210 0.16814 0.18453 Eigenvalues --- 0.19139 0.20539 0.20985 0.22023 0.22161 Eigenvalues --- 0.22604 0.22937 0.23370 0.23554 0.23958 Eigenvalues --- 0.24158 0.24704 0.24965 0.24988 0.25018 Eigenvalues --- 0.25159 0.25386 0.25718 0.25840 0.26804 Eigenvalues --- 0.27575 0.28502 0.29556 0.30109 0.30444 Eigenvalues --- 0.31490 0.33398 0.34406 0.34470 0.34549 Eigenvalues --- 0.34589 0.34748 0.34860 0.34955 0.35287 Eigenvalues --- 0.35359 0.35392 0.35413 0.35434 0.35460 Eigenvalues --- 0.35656 0.35904 0.35927 0.36483 0.37047 Eigenvalues --- 0.40666 0.41298 0.42058 0.42236 0.42304 Eigenvalues --- 0.42970 0.43706 0.45370 0.46183 0.46383 Eigenvalues --- 0.46714 0.46959 0.47134 0.47309 0.47593 Eigenvalues --- 0.47851 0.48187 0.49489 0.50900 0.52371 Eigenvalues --- 0.52630 0.54074 0.54357 0.55991 0.59444 Eigenvalues --- 0.64107 0.67248 1.26034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-7.50370655D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22255799D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 -0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 -0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 -0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 -0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 -0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08159 A81 2.08322 -0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00001 0.00001 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82475 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93202 D8 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00001 -0.00001 -3.05398 D13 0.09593 0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55339 0.00000 0.00000 0.00001 0.00001 -1.55337 D15 2.59039 0.00000 0.00000 0.00002 0.00002 2.59041 D16 0.54156 0.00000 0.00000 0.00002 0.00002 0.54158 D17 1.48099 0.00000 0.00000 0.00002 0.00002 1.48100 D18 -0.65842 0.00000 0.00000 0.00002 0.00002 -0.65840 D19 -2.70725 0.00000 0.00000 0.00002 0.00002 -2.70723 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00001 -0.00001 3.13457 D28 0.01492 -0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00001 0.00001 0.94595 D31 3.06814 0.00000 0.00000 0.00001 0.00001 3.06815 D32 -1.10195 0.00000 0.00000 0.00001 0.00001 -1.10194 D33 3.06660 0.00000 0.00000 0.00001 0.00001 3.06661 D34 -1.09438 0.00000 0.00000 0.00001 0.00001 -1.09437 D35 1.01871 0.00000 0.00000 0.00001 0.00001 1.01872 D36 -1.11842 -0.00000 0.00000 0.00001 0.00001 -1.11841 D37 1.00379 -0.00000 0.00000 0.00001 0.00001 1.00379 D38 3.11688 -0.00000 0.00000 0.00001 0.00001 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00001 -0.00001 -0.03434 D49 -3.13695 0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00001 -0.00001 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33834 -0.00000 0.00000 -0.00002 -0.00002 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81009 -0.00000 0.00000 -0.00002 -0.00002 -1.81011 D66 1.32951 0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27575 -0.00000 0.00000 -0.00002 -0.00002 0.27573 D68 -2.86784 0.00000 0.00000 -0.00001 -0.00001 -2.86784 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02835 D73 2.85480 -0.00000 0.00000 -0.00003 -0.00003 2.85476 D74 -0.28465 -0.00000 0.00000 -0.00003 -0.00003 -0.28468 D75 -0.29982 -0.00000 0.00000 -0.00003 -0.00003 -0.29986 D76 2.84392 -0.00000 0.00000 -0.00003 -0.00003 2.84388 D77 3.13309 0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02811 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 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 0.000031 0.000004 NO Predicted change in Energy=-2.201734D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995282 7.984994 6.707000 2 9 0 -2.013257 10.796950 2.824106 3 9 0 2.465012 9.474920 0.055344 4 8 0 1.049351 8.394184 4.508635 5 7 0 1.082625 11.161259 5.094713 6 7 0 2.109828 10.877150 5.921973 7 7 0 2.698280 12.493234 4.451693 8 7 0 -0.529509 7.361449 6.476904 9 7 0 3.814719 4.262530 11.911968 10 6 0 3.050876 11.702731 5.498303 11 6 0 1.451394 12.117213 4.223889 12 6 0 -0.144340 10.404381 5.144987 13 6 0 -0.083827 9.167759 4.205479 14 6 0 -1.387558 8.322380 4.373124 15 6 0 -1.376790 7.100102 3.447921 16 6 0 -1.519749 7.874604 5.800604 17 6 0 -2.201344 7.297039 8.062450 18 6 0 -0.888212 7.035640 7.764943 19 6 0 3.015735 4.734957 11.210632 20 6 0 0.111600 6.450095 8.664307 21 6 0 -0.089905 6.416707 10.052586 22 6 0 0.857148 5.851908 10.892022 23 6 0 2.034202 5.314799 10.349164 24 6 0 2.251410 5.349789 8.964340 25 6 0 1.294764 5.913906 8.134129 26 6 0 0.063576 9.644275 2.769434 27 6 0 1.204425 9.322830 2.034227 28 6 0 1.351663 9.799490 0.739535 29 6 0 0.395586 10.598724 0.128780 30 6 0 -0.747995 10.925732 0.851697 31 6 0 -0.893003 10.448033 2.145214 32 1 0 4.024822 11.739414 5.967465 33 1 0 0.788521 12.504031 3.463096 34 1 0 0.848974 7.941032 5.352920 35 1 0 -2.242248 8.957260 4.125854 36 1 0 -2.739487 7.104883 8.980151 37 1 0 -0.985573 6.851416 10.484967 38 1 0 0.697397 5.831435 11.965107 39 1 0 3.163154 4.933102 8.548624 40 1 0 1.454044 5.936083 7.061422 41 1 0 1.973110 8.705238 2.482058 42 1 0 0.544979 10.954420 -0.884946 43 1 0 -1.528243 11.547347 0.425291 44 1 0 -0.975348 11.056829 4.874954 45 1 0 -0.275454 10.079368 6.178279 46 1 0 -0.498774 6.482912 3.651682 47 1 0 -2.274100 6.495431 3.601923 48 1 0 -1.346553 7.413051 2.401008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893704 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621612 4.241520 4.796237 0.000000 5 N 5.414559 3.856535 5.490899 2.828657 0.000000 6 N 5.919711 5.157814 6.042330 3.047500 1.349156 7 N 7.604425 5.265453 5.337839 4.418645 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352928 9 N 9.344760 12.619556 13.021915 8.917800 10.076297 10 C 7.199898 5.798035 5.910346 3.991495 2.080886 11 C 6.558506 3.963117 5.038442 3.755485 1.344683 12 C 4.052307 3.005570 5.794573 2.422960 1.442510 13 C 4.016604 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985708 5.900328 2.441730 3.831674 15 C 3.744882 3.802752 5.648786 2.947188 5.025300 16 C 1.735204 4.200381 7.172681 2.922229 4.251204 17 C 1.714895 6.302777 9.520073 4.939670 5.875722 18 C 2.541705 6.310710 8.753977 4.025336 5.294814 19 C 8.183995 11.505318 12.133054 7.885009 9.079578 20 C 3.979910 7.584070 9.423501 4.682784 5.989988 21 C 4.700392 8.668145 10.762208 5.995307 6.961760 22 C 6.075004 9.888576 11.538849 6.873699 7.864403 23 C 6.759512 10.151965 11.111028 6.675651 7.918071 24 C 6.290283 9.249942 9.820007 5.528706 7.079071 25 C 4.972987 7.936212 8.906013 4.399569 6.067764 26 C 5.254926 2.375896 3.627928 2.357818 2.957470 27 C 6.423562 3.626350 2.351210 2.647476 3.572286 28 C 7.602562 4.082040 1.346480 4.033906 4.571036 29 C 7.848729 3.620304 2.356024 4.946770 5.044696 30 C 6.926962 2.346885 3.614200 4.797123 4.627076 31 C 5.594285 1.355584 4.073177 3.684670 3.620959 32 H 7.995276 6.872215 6.520286 4.708735 3.122896 33 H 6.727686 3.342513 4.857872 4.248768 2.133473 34 H 4.075999 4.769018 5.747060 0.978935 3.239001 35 H 2.859139 2.265269 6.244623 3.361279 4.105007 36 H 2.450968 7.214961 10.599814 6.001003 6.794068 37 H 4.426846 8.678258 11.294527 6.499045 7.204653 38 H 6.776532 10.749971 12.579424 7.892434 8.703892 39 H 7.115614 9.692784 9.656672 5.724400 7.419437 40 H 4.911227 7.321547 7.913947 3.566897 5.595387 41 H 6.561539 4.514795 2.592937 2.248800 3.694721 42 H 8.887551 4.508484 2.599922 5.991654 6.007343 43 H 7.369018 2.559813 4.514188 5.767159 5.363692 44 H 4.107638 2.313173 6.129205 3.365007 2.072306 45 H 3.473242 3.845174 6.735418 2.717106 2.046701 46 H 4.221821 4.646447 5.538031 2.604615 5.144910 47 H 3.518580 4.379054 6.626821 3.933537 5.938517 48 H 4.646180 3.474806 4.927623 3.338423 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431049 6.391816 0.000000 9 N 9.085147 11.164525 7.616793 0.000000 10 C 1.321610 1.358164 5.711702 9.852672 0.000000 11 C 2.203357 1.322123 5.622930 11.242238 2.086688 12 C 2.430738 3.595059 3.343919 9.959343 3.466979 13 C 3.268102 4.342755 2.936113 9.932266 4.233655 14 C 4.599727 5.839201 2.466886 10.018994 5.691440 15 C 5.704693 6.833712 3.156093 10.326842 6.707644 16 C 4.712095 6.398677 1.304333 8.879887 5.969636 17 C 5.998753 8.002769 2.305024 7.760158 7.319206 18 C 5.209796 7.322969 1.376178 6.856056 6.514277 19 C 8.155802 10.294411 6.471120 1.163372 9.010095 20 C 5.577824 7.807468 2.454856 5.389418 6.800964 21 C 6.465008 8.721706 3.724418 4.831549 7.651669 22 C 7.177998 9.432646 4.867730 3.509079 8.254501 23 C 7.109535 9.314026 5.075016 2.592271 8.085181 24 C 6.310924 8.461234 4.238823 3.509214 7.280963 25 C 5.494702 7.669273 2.858277 4.832110 6.598636 26 C 3.955456 4.229448 4.394130 11.252564 4.539596 27 C 4.283717 4.257605 5.156638 11.401318 4.590548 28 C 5.347320 4.780142 6.511548 12.710147 5.399586 29 C 6.047911 5.251585 7.185710 13.808741 6.091073 30 C 5.820413 5.224351 6.662943 13.694751 6.051950 31 C 4.844073 4.732864 5.331291 12.482491 5.326505 32 H 2.100660 2.150703 6.337825 9.554322 1.081679 33 H 3.230893 2.150493 6.104620 12.184566 3.146808 34 H 3.245668 4.995466 1.870687 8.083819 4.361180 35 H 5.084544 6.084250 3.317759 10.924784 6.118691 36 H 6.862820 8.894412 3.349041 7.722184 8.172623 37 H 6.827074 9.044405 4.066042 5.637505 8.043319 38 H 7.998354 10.238871 5.828088 3.490270 9.046023 39 H 6.583350 8.611420 4.881051 3.490887 7.425964 40 H 5.112977 7.166243 2.511536 5.648129 6.184452 41 H 4.070492 4.330618 4.901802 10.585480 4.386830 42 H 6.984903 5.956876 8.262009 14.806539 6.898214 43 H 6.625574 5.913553 7.425714 14.613676 6.835782 44 H 3.262950 3.967108 4.052264 10.891593 4.125073 45 H 2.528185 4.201302 2.746052 9.134567 3.763263 46 H 5.591811 6.854571 2.958826 9.579595 6.576970 47 H 6.618226 7.837111 3.472622 10.541177 7.685545 48 H 6.028577 6.809864 4.157301 11.270442 6.879823 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953195 2.505703 1.501892 2.481010 17 C 7.163178 4.732698 4.781181 3.914677 4.691753 18 C 6.620816 4.331967 4.226435 3.661897 4.345059 19 C 10.283941 8.883721 8.850378 8.888763 9.227560 20 C 7.323154 5.299764 5.225423 4.916013 5.463377 21 C 8.297293 6.323689 6.461964 6.129583 6.763482 22 C 9.169034 7.399757 7.522643 7.323795 7.871664 23 C 9.172322 7.598246 7.554880 7.514455 7.902488 24 C 8.301200 6.773181 6.532762 6.569448 6.830688 25 C 7.334543 5.583042 5.284161 5.209679 5.523115 26 C 3.186989 2.502847 1.520204 2.534762 3.001302 27 C 3.558677 3.558896 2.529422 3.631765 3.688051 28 C 4.185989 4.691687 3.804271 4.784156 4.697500 29 C 4.493378 5.048922 4.347064 5.135737 5.137935 30 C 4.198644 4.366754 3.844404 4.425712 4.665963 31 C 3.550105 3.092093 2.557060 3.118744 3.624878 32 H 3.131345 4.454289 5.157422 6.596355 7.553061 33 H 1.080664 2.847369 3.527440 4.801007 5.821619 34 H 4.367849 2.664207 1.921353 2.471336 3.047984 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081397 5.685945 5.839990 4.953252 5.697590 37 H 8.536306 6.468896 6.753559 6.299202 7.052298 38 H 10.000298 8.254356 8.482523 8.257727 8.857438 39 H 8.558324 7.242870 6.880270 7.044927 7.164087 40 H 6.801321 5.117934 4.578776 4.582146 4.735604 41 H 3.866230 3.802876 2.723067 3.875151 3.838122 42 H 5.317317 6.094078 5.431388 6.189477 6.109231 43 H 4.861309 5.049464 4.694528 5.099567 5.379333 44 H 2.727156 1.090495 2.193534 2.810509 4.225312 45 H 3.309752 1.091108 2.181672 2.753610 4.188534 46 H 5.989652 4.211117 2.772594 2.166578 1.092407 47 H 6.772783 4.711350 3.507551 2.172200 1.092936 48 H 5.768929 4.233532 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590448 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032128 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532229 4.942894 3.760036 2.451130 2.424764 25 C 4.148633 3.760448 2.481928 3.717060 1.403020 26 C 3.850539 6.217346 5.715417 10.201494 6.704821 27 C 4.868684 7.214053 6.515480 10.418053 7.307861 28 C 6.128998 8.515350 7.874787 11.750000 8.692423 29 C 6.577152 8.977097 8.523772 12.808450 9.494577 30 C 5.864868 8.202109 7.933817 12.641159 9.044728 31 C 4.514114 6.830388 6.574634 11.406107 7.713061 32 H 6.760686 7.930246 7.035220 8.807467 7.110778 33 H 5.676587 7.563472 7.156858 11.195682 8.010053 34 H 2.411573 4.130462 3.107315 7.020439 3.705658 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611670 2.942312 37 H 4.824470 2.746865 2.727993 4.584371 2.163249 38 H 6.862315 5.077541 4.648186 2.673236 3.408985 39 H 6.175244 5.882381 4.631241 2.673440 3.409785 40 H 3.767091 4.026924 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645631 6.838939 42 H 7.644930 10.048612 9.603721 13.823508 10.567166 43 H 6.510231 8.766092 8.639191 13.541786 9.826110 44 H 3.358535 5.079293 4.952736 9.799777 6.063221 45 H 2.559666 3.873048 3.486726 8.044826 4.416081 46 H 2.756278 4.797543 4.168464 8.517326 5.049757 47 H 2.702844 4.532567 4.420775 9.432607 5.596548 48 H 3.435154 5.726783 5.396695 10.188779 6.502493 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967751 8.999347 8.948745 7.848955 6.649168 27 C 8.626408 9.519897 9.267741 8.056531 6.988399 28 C 10.012705 10.904171 10.626537 9.394509 8.353503 29 C 10.779930 11.772539 11.621582 10.443300 9.318886 30 C 10.267461 11.363463 11.376514 10.290896 9.073317 31 C 8.911963 10.034642 10.110559 9.076337 7.823793 32 H 7.870857 8.303502 8.027299 7.276920 6.788534 33 H 9.013796 9.972181 10.032682 9.142587 8.093489 34 H 5.029108 5.919980 5.767523 4.660871 3.470316 35 H 6.798025 8.064149 8.383623 7.524477 6.151319 36 H 2.940066 4.261570 5.278892 5.290525 4.290613 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173512 8.950662 8.566806 7.304551 6.340157 42 H 11.858479 12.838616 12.658133 11.460027 10.359183 43 H 11.003503 12.152389 12.248221 11.207624 9.956465 44 H 7.008752 8.164212 8.485003 7.726923 6.498098 45 H 5.334769 6.432230 6.740320 6.042855 4.862305 46 H 6.414291 7.393187 7.255117 6.088663 4.861366 47 H 6.810871 7.960174 8.092009 7.109729 5.797918 48 H 7.817833 8.910150 8.888495 7.764001 6.487886 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505314 5.409702 6.183877 6.968699 7.043645 33 H 3.030663 3.512076 3.879363 3.860344 3.416330 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102167 36 H 7.271773 8.289728 9.586770 10.019101 9.199821 37 H 8.272256 9.072981 10.446399 11.099573 10.462140 38 H 9.974963 10.538942 11.924218 12.763885 12.310520 39 H 8.074750 8.095907 9.377905 10.519148 10.509586 40 H 5.839970 6.066717 7.409632 8.421524 8.264760 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740052 3.978428 4.908927 4.961399 4.031808 45 H 3.453183 4.464925 5.683817 6.108720 5.414065 46 H 3.329988 3.685402 4.785855 5.490959 5.257440 47 H 4.009113 4.748894 5.679457 6.002247 5.433260 48 H 2.665063 3.207690 3.966857 4.283291 3.885559 31 32 33 34 35 31 C 0.000000 32 H 6.360996 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989127 4.939235 0.000000 35 H 2.822375 7.099865 4.712153 3.477652 0.000000 36 H 7.829593 8.735619 8.487375 5.170397 5.219459 37 H 9.082714 8.330930 9.187280 5.557943 6.815580 38 H 10.966888 9.052496 10.808146 6.942218 8.936788 39 H 9.373928 7.330126 9.424460 4.961411 8.060590 40 H 7.073572 6.440830 7.518564 2.702760 5.604252 41 H 3.371261 5.056067 4.098355 3.176403 4.531536 42 H 3.392062 7.725352 4.622345 6.934255 6.071688 43 H 2.137792 7.847873 3.938387 6.552724 4.573020 44 H 2.798016 5.163448 2.683089 3.642086 2.564054 45 H 4.096693 4.614387 3.792525 2.553045 3.056117 46 H 4.259935 7.311401 6.160079 2.614718 3.063811 47 H 4.433114 8.530626 6.745531 3.861262 2.517165 48 H 3.079327 7.764580 5.621801 3.716569 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324851 0.000000 38 H 4.726923 2.462430 0.000000 39 H 6.304286 4.964000 4.308053 0.000000 40 H 4.757449 4.302351 4.962821 2.477660 0.000000 41 H 8.185042 8.731380 9.990716 7.242129 5.376636 42 H 11.087235 12.184094 13.834452 11.493622 9.442185 43 H 9.715360 11.115004 13.068759 11.478065 9.187956 44 H 5.965124 7.011265 8.965103 8.253671 6.074918 45 H 4.771740 5.428766 7.244222 6.627716 4.575797 46 H 5.813796 6.860507 8.424267 6.308064 3.967221 47 H 5.432619 7.011656 8.900198 7.514949 5.116645 48 H 6.732039 8.111481 9.907130 8.017530 5.634202 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958047 4.510631 0.000000 45 H 4.539419 7.164354 6.068056 1.773115 0.000000 46 H 3.523771 6.454828 6.092447 4.758596 4.400916 47 H 4.916924 6.925445 6.014079 4.910572 4.845287 48 H 3.563212 5.188129 4.585725 4.419877 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432990688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888904352 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000027 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2552. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2987 2515. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2552. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2390 71. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000191 -0.000003027 -0.000001799 2 9 -0.000000495 -0.000001618 -0.000000946 3 9 0.000002160 0.000002563 0.000001259 4 8 0.000000707 0.000000710 0.000000355 5 7 -0.000002092 0.000000544 0.000000701 6 7 -0.000002281 0.000001612 0.000001495 7 7 -0.000002699 0.000001965 0.000001777 8 7 0.000000404 -0.000000842 -0.000000813 9 7 0.000000115 0.000002064 0.000001243 10 6 -0.000002733 0.000002373 0.000001819 11 6 -0.000002477 0.000001307 0.000001279 12 6 -0.000001386 -0.000000391 -0.000000093 13 6 -0.000000058 -0.000000187 -0.000000149 14 6 0.000000818 -0.000001295 -0.000000988 15 6 0.000002283 -0.000001138 -0.000001117 16 6 0.000000457 -0.000001663 -0.000001092 17 6 -0.000000404 -0.000002540 -0.000001553 18 6 -0.000000031 -0.000001355 -0.000000704 19 6 0.000000130 0.000001482 0.000000924 20 6 0.000000034 -0.000000651 -0.000000483 21 6 -0.000000674 -0.000001030 -0.000000457 22 6 -0.000000681 -0.000000340 -0.000000131 23 6 0.000000164 0.000000714 0.000000455 24 6 0.000000822 0.000001154 0.000000662 25 6 0.000000787 0.000000451 0.000000138 26 6 0.000000506 0.000000097 0.000000032 27 6 0.000001196 0.000001198 0.000000613 28 6 0.000001360 0.000001594 0.000000738 29 6 0.000001164 0.000000797 0.000000308 30 6 0.000000434 -0.000000277 -0.000000197 31 6 0.000000103 -0.000000545 -0.000000432 32 1 -0.000003031 0.000003063 0.000002446 33 1 -0.000002330 0.000000711 0.000000792 34 1 0.000000571 0.000000426 0.000000194 35 1 0.000000347 -0.000002017 -0.000001327 36 1 -0.000000709 -0.000003119 -0.000001889 37 1 -0.000001296 -0.000001866 -0.000000940 38 1 -0.000001232 -0.000000625 -0.000000193 39 1 0.000001390 0.000001993 0.000001006 40 1 0.000001363 0.000000743 0.000000210 41 1 0.000001459 0.000001816 0.000000910 42 1 0.000001348 0.000001079 0.000000467 43 1 0.000000142 -0.000000876 -0.000000573 44 1 -0.000001857 -0.000001002 -0.000000336 45 1 -0.000001690 -0.000000642 -0.000000108 46 1 0.000002733 -0.000000452 -0.000000732 47 1 0.000002741 -0.000001957 -0.000001693 48 1 0.000002605 -0.000001000 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003119 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 0.000000157 RMS 0.000000040 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 30 DE= 2.73D-11 DEPred=-2.20D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 9.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00210 0.00285 0.00331 0.00438 0.00742 Eigenvalues --- 0.00861 0.00970 0.01395 0.01548 0.01651 Eigenvalues --- 0.01807 0.01890 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02152 0.02169 0.02180 0.02184 Eigenvalues --- 0.02196 0.02203 0.02213 0.02218 0.02227 Eigenvalues --- 0.02231 0.02241 0.02246 0.02290 0.02406 Eigenvalues --- 0.02478 0.02517 0.02569 0.03230 0.04671 Eigenvalues --- 0.04739 0.04885 0.05215 0.05460 0.05550 Eigenvalues --- 0.05635 0.06002 0.06093 0.06754 0.07153 Eigenvalues --- 0.07274 0.08460 0.08504 0.09368 0.12703 Eigenvalues --- 0.15046 0.15652 0.15786 0.15916 0.15983 Eigenvalues --- 0.15998 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16016 0.16089 0.16214 0.16858 0.18487 Eigenvalues --- 0.19209 0.20462 0.20976 0.22025 0.22146 Eigenvalues --- 0.22603 0.22938 0.23383 0.23548 0.23953 Eigenvalues --- 0.24157 0.24709 0.24959 0.24982 0.25012 Eigenvalues --- 0.25196 0.25373 0.25717 0.25836 0.26799 Eigenvalues --- 0.27684 0.28492 0.29585 0.30109 0.30447 Eigenvalues --- 0.31578 0.33396 0.34407 0.34468 0.34553 Eigenvalues --- 0.34590 0.34750 0.34870 0.34965 0.35289 Eigenvalues --- 0.35360 0.35392 0.35425 0.35434 0.35458 Eigenvalues --- 0.35656 0.35905 0.35934 0.36490 0.37061 Eigenvalues --- 0.40677 0.41300 0.42128 0.42293 0.42330 Eigenvalues --- 0.42968 0.43798 0.45371 0.46119 0.46432 Eigenvalues --- 0.46716 0.46919 0.47171 0.47352 0.47679 Eigenvalues --- 0.47854 0.48271 0.49504 0.50881 0.52374 Eigenvalues --- 0.52641 0.54100 0.54372 0.55972 0.59393 Eigenvalues --- 0.64151 0.67280 1.26011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-3.81870040D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09802653D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 -0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 -0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 -0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 -0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 -0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 -0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 -0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 -0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 -0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08159 -0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00001 -0.00001 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93202 0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06149 D10 -0.00995 0.00000 0.00000 0.00001 0.00001 -0.00995 D11 3.13995 0.00000 0.00000 0.00000 0.00000 3.13996 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09593 D14 -1.55337 -0.00000 0.00000 -0.00002 -0.00002 -1.55339 D15 2.59041 -0.00000 0.00000 -0.00002 -0.00002 2.59039 D16 0.54158 -0.00000 0.00000 -0.00002 -0.00002 0.54156 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00002 -0.00002 -0.65842 D19 -2.70723 -0.00000 0.00000 -0.00002 -0.00002 -2.70725 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00001 0.00001 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00001 -0.00001 0.94594 D31 3.06815 -0.00000 0.00000 -0.00001 -0.00001 3.06814 D32 -1.10194 -0.00000 0.00000 -0.00001 -0.00001 -1.10195 D33 3.06661 -0.00000 0.00000 -0.00001 -0.00001 3.06660 D34 -1.09437 0.00000 0.00000 -0.00001 -0.00001 -1.09438 D35 1.01872 -0.00000 0.00000 -0.00001 -0.00001 1.01871 D36 -1.11841 -0.00000 0.00000 -0.00001 -0.00001 -1.11842 D37 1.00379 0.00000 0.00000 -0.00001 -0.00001 1.00379 D38 3.11689 0.00000 0.00000 -0.00001 -0.00001 3.11688 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00001 0.00001 -0.03434 D49 -3.13695 -0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00001 0.00001 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98310 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 -0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86784 -0.00000 0.00000 0.00000 0.00000 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 -0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02835 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85476 0.00000 0.00000 0.00003 0.00003 2.85479 D74 -0.28468 0.00000 0.00000 0.00003 0.00003 -0.28466 D75 -0.29986 0.00000 0.00000 0.00003 0.00003 -0.29983 D76 2.84388 0.00000 0.00000 0.00003 0.00003 2.84391 D77 3.13309 -0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03254 D103 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 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 0.000024 0.000004 NO Predicted change in Energy=-1.208771D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995286 7.984988 6.706998 2 9 0 -2.013256 10.796961 2.824108 3 9 0 2.464994 9.474900 0.055331 4 8 0 1.049348 8.394188 4.508633 5 7 0 1.082634 11.161255 5.094716 6 7 0 2.109823 10.877148 5.921994 7 7 0 2.698310 12.493205 4.451698 8 7 0 -0.529509 7.361458 6.476906 9 7 0 3.814726 4.262546 11.911970 10 6 0 3.050885 11.702713 5.498323 11 6 0 1.451422 12.117195 4.223885 12 6 0 -0.144337 10.404388 5.144984 13 6 0 -0.083829 9.167764 4.205477 14 6 0 -1.387561 8.322387 4.373126 15 6 0 -1.376797 7.100109 3.447923 16 6 0 -1.519750 7.874610 5.800606 17 6 0 -2.201348 7.297031 8.062447 18 6 0 -0.888213 7.035641 7.764943 19 6 0 3.015741 4.734970 11.210633 20 6 0 0.111600 6.450098 8.664307 21 6 0 -0.089922 6.416675 10.052583 22 6 0 0.857132 5.851878 10.892019 23 6 0 2.034206 5.314809 10.349165 24 6 0 2.251432 5.349834 8.964344 25 6 0 1.294783 5.913947 8.134133 26 6 0 0.063571 9.644276 2.769431 27 6 0 1.204415 9.322824 2.034220 28 6 0 1.351650 9.799479 0.739526 29 6 0 0.395575 10.598716 0.128773 30 6 0 -0.748001 10.925732 0.851694 31 6 0 -0.893006 10.448037 2.145213 32 1 0 4.024826 11.739392 5.967496 33 1 0 0.788562 12.504010 3.463080 34 1 0 0.848972 7.941038 5.352918 35 1 0 -2.242250 8.957269 4.125857 36 1 0 -2.739494 7.104869 8.980145 37 1 0 -0.985606 6.851352 10.484962 38 1 0 0.697367 5.831378 11.965101 39 1 0 3.163191 4.933177 8.548630 40 1 0 1.454077 5.936150 7.061429 41 1 0 1.973099 8.705229 2.482050 42 1 0 0.544965 10.954409 -0.884955 43 1 0 -1.528248 11.547350 0.425290 44 1 0 -0.975340 11.056841 4.874949 45 1 0 -0.275458 10.079375 6.178276 46 1 0 -0.498781 6.482918 3.651681 47 1 0 -2.274108 6.495439 3.601928 48 1 0 -1.346563 7.413058 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893711 0.000000 3 F 8.733795 5.428508 0.000000 4 O 4.621614 4.241520 4.796237 0.000000 5 N 5.414568 3.856541 5.490912 2.828650 0.000000 6 N 5.919709 5.157820 6.042366 3.047505 1.349156 7 N 7.604435 5.265467 5.337850 4.418626 2.190427 8 N 2.553779 5.229448 7.393938 2.726430 4.352919 9 N 9.344761 12.619556 13.021916 8.917801 10.076282 10 C 7.199899 5.798046 5.910380 3.991488 2.080886 11 C 6.558521 3.963129 5.038442 3.755467 1.344684 12 C 4.052319 3.005568 5.794578 2.422959 1.442509 13 C 4.016608 2.878394 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900324 2.441730 3.831674 15 C 3.744875 3.802755 5.648776 2.947189 5.025300 16 C 1.735204 4.200384 7.172678 2.922229 4.251202 17 C 1.714895 6.302784 9.520072 4.939673 5.875729 18 C 2.541705 6.310714 8.753977 4.025339 5.294813 19 C 8.183996 11.505318 12.133055 7.885010 9.079563 20 C 3.979910 7.584073 9.423501 4.682786 5.989982 21 C 4.700392 8.668159 10.762221 5.995321 6.961779 22 C 6.075004 9.888587 11.538861 6.873711 7.864417 23 C 6.759513 10.151966 11.111029 6.675652 7.918058 24 C 6.290285 9.249933 9.819995 5.528694 7.079033 25 C 4.972989 7.936203 8.905999 4.399555 6.067726 26 C 5.254929 2.375896 3.627928 2.357818 2.957476 27 C 6.423562 3.626350 2.351210 2.647476 3.572295 28 C 7.602562 4.082040 1.346480 4.033906 4.571049 29 C 7.848729 3.620304 2.356024 4.946770 5.044709 30 C 6.926966 2.346885 3.614200 4.797123 4.627087 31 C 5.594290 1.355584 4.073177 3.684670 3.620968 32 H 7.995272 6.872227 6.520330 4.708730 3.122896 33 H 6.727709 3.342527 4.857848 4.248745 2.133473 34 H 4.076001 4.769018 5.747060 0.978935 3.238991 35 H 2.859140 2.265272 6.244620 3.361279 4.105009 36 H 2.450967 7.214968 10.599814 6.001007 6.794078 37 H 4.426845 8.678282 11.294550 6.499069 7.204695 38 H 6.776531 10.749988 12.579443 7.892452 8.703919 39 H 7.115616 9.692766 9.656649 5.724378 7.419379 40 H 4.911231 7.321528 7.913919 3.566864 5.595323 41 H 6.561538 4.514795 2.592937 2.248800 3.694728 42 H 8.887552 4.508484 2.599922 5.991654 6.007357 43 H 7.369022 2.559814 4.514188 5.767159 5.363704 44 H 4.107659 2.313170 6.129205 3.365007 2.072307 45 H 3.473250 3.845168 6.735423 2.717108 2.046700 46 H 4.221814 4.646448 5.538019 2.604616 5.144906 47 H 3.518568 4.379057 6.626811 3.933538 5.938516 48 H 4.646173 3.474809 4.927613 3.338425 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431035 6.391800 0.000000 9 N 9.085123 11.164487 7.616794 0.000000 10 C 1.321610 1.358164 5.711684 9.852634 0.000000 11 C 2.203357 1.322124 5.622920 11.242213 2.086688 12 C 2.430738 3.595059 3.343919 9.959342 3.466979 13 C 3.268109 4.342750 2.936113 9.932267 4.233657 14 C 4.599727 5.839198 2.466887 10.018995 5.691439 15 C 5.704697 6.833706 3.156096 10.326846 6.707643 16 C 4.712088 6.398672 1.304333 8.879888 5.969628 17 C 5.998747 8.002773 2.305024 7.760159 7.319202 18 C 5.209785 7.322960 1.376178 6.856057 6.514263 19 C 8.155779 10.294375 6.471121 1.163372 9.010058 20 C 5.577809 7.807451 2.454857 5.389419 6.800942 21 C 6.465018 8.721718 3.724422 4.831549 7.651676 22 C 7.178002 9.432650 4.867733 3.509079 8.254500 23 C 7.109513 9.313996 5.075016 2.592271 8.085148 24 C 6.310875 8.461171 4.238821 3.509214 7.280899 25 C 5.494653 7.669214 2.858274 4.832110 6.598575 26 C 3.955474 4.229452 4.394130 11.252564 4.539610 27 C 4.283745 4.257609 5.156637 11.401319 4.590570 28 C 5.347352 4.780154 6.511546 12.710148 5.399616 29 C 6.047940 5.251605 7.185709 13.808742 6.091104 30 C 5.820435 5.224372 6.662943 13.694752 6.051975 31 C 4.844089 4.732878 5.331292 12.482491 5.326522 32 H 2.100660 2.150703 6.337804 9.554273 1.081679 33 H 3.230893 2.150493 6.104613 12.184545 3.146808 34 H 3.245664 4.995445 1.870687 8.083821 4.361165 35 H 5.084544 6.084254 3.317759 10.924785 6.118693 36 H 6.862817 8.894420 3.349041 7.722188 8.172622 37 H 6.827107 9.044447 4.066048 5.637504 8.043353 38 H 7.998373 10.238893 5.828092 3.490269 9.046040 39 H 6.583281 8.611329 4.881047 3.490888 7.425874 40 H 5.112902 7.166154 2.511530 5.648129 6.184362 41 H 4.070521 4.330613 4.901800 10.585481 4.386849 42 H 6.984934 5.956899 8.262008 14.806540 6.898249 43 H 6.625594 5.913577 7.425714 14.613677 6.835808 44 H 3.262947 3.967113 4.052269 10.891595 4.125074 45 H 2.528179 4.201302 2.746050 9.134568 3.763259 46 H 5.591815 6.854558 2.958830 9.579602 6.576966 47 H 6.618227 7.837107 3.472624 10.541181 7.685543 48 H 6.028587 6.809861 4.157304 11.270448 6.879829 11 12 13 14 15 11 C 0.000000 12 C 2.515668 0.000000 13 C 3.325129 1.554211 0.000000 14 C 4.741589 2.544817 1.562845 0.000000 15 C 5.811377 3.913724 2.553596 1.532998 0.000000 16 C 5.414189 2.953197 2.505704 1.501892 2.481009 17 C 7.163189 4.732710 4.781186 3.914677 4.691747 18 C 6.620814 4.331973 4.226438 3.661897 4.345059 19 C 10.283919 8.883720 8.850379 8.888765 9.227564 20 C 7.323146 5.299768 5.225425 4.916014 5.463379 21 C 8.297312 6.323712 6.461979 6.129588 6.763480 22 C 9.169045 7.399776 7.522655 7.323799 7.871663 23 C 9.172303 7.598247 7.554881 7.514457 7.902492 24 C 8.301153 6.773162 6.532752 6.569446 6.830696 25 C 7.334498 5.583022 5.284149 5.209677 5.523122 26 C 3.186989 2.502848 1.520204 2.534761 3.001300 27 C 3.558673 3.558900 2.529422 3.631762 3.688045 28 C 4.185992 4.691690 3.804272 4.784153 4.697492 29 C 4.493388 5.048925 4.347064 5.135735 5.137929 30 C 4.198658 4.366756 3.844404 4.425712 4.665960 31 C 3.550115 3.092093 2.557060 3.118745 3.624877 32 H 3.131345 4.454288 5.157425 6.596353 7.553061 33 H 1.080664 2.847371 3.527429 4.801006 5.821611 34 H 4.367831 2.664205 1.921353 2.471336 3.047986 35 H 4.861889 2.744815 2.170122 1.093028 2.158158 36 H 8.081411 5.685958 5.839995 4.953252 5.697583 37 H 8.536352 6.468938 6.753584 6.299211 7.052293 38 H 10.000326 8.254385 8.482541 8.257732 8.857435 39 H 8.558252 7.242837 6.880250 7.044922 7.164098 40 H 6.801248 5.117893 4.578749 4.582140 4.735617 41 H 3.866220 3.802880 2.723067 3.875148 3.838114 42 H 5.317329 6.094081 5.431388 6.189475 6.109224 43 H 4.861326 5.049464 4.694528 5.099567 5.379331 44 H 2.727162 1.090495 2.193535 2.810514 4.225317 45 H 3.309754 1.091108 2.181671 2.753606 4.188532 46 H 5.989641 4.211117 2.772594 2.166578 1.092407 47 H 6.772780 4.711351 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716916 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760037 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217350 5.715420 10.201495 6.704823 27 C 4.868682 7.214054 6.515481 10.418054 7.307862 28 C 6.128996 8.515351 7.874787 11.750001 8.692424 29 C 6.577151 8.977099 8.523773 12.808450 9.494578 30 C 5.864868 8.202113 7.933819 12.641159 9.044730 31 C 4.514115 6.830392 6.574637 11.406107 7.713063 32 H 6.760674 7.930235 7.035200 8.807420 7.110749 33 H 5.676590 7.563489 7.156862 11.195664 8.010050 34 H 2.411573 4.130465 3.107317 7.020440 3.705660 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611673 2.942314 37 H 4.824475 2.746860 2.727994 4.584370 2.163250 38 H 6.862318 5.077538 4.648187 2.673236 3.408985 39 H 6.175241 5.882385 4.631241 2.673441 3.409786 40 H 3.767088 4.026930 2.681443 4.593204 2.153046 41 H 4.889043 7.109842 6.235671 9.645632 6.838940 42 H 7.644928 10.048614 9.603722 13.823508 10.567167 43 H 6.510231 8.766096 8.639194 13.541786 9.826112 44 H 3.358544 5.079312 4.952748 9.799779 6.063230 45 H 2.559665 3.873059 3.486732 8.044828 4.416086 46 H 2.756277 4.797538 4.168464 8.517332 5.049759 47 H 2.702842 4.532557 4.420771 9.432611 5.596547 48 H 3.435154 5.726778 5.396695 10.188784 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967765 8.999359 8.948746 7.848944 6.649156 27 C 8.626422 9.519909 9.267742 8.056519 6.988386 28 C 10.012718 10.904183 10.626538 9.394497 8.353490 29 C 10.779943 11.772551 11.621583 10.443289 9.318874 30 C 10.267474 11.363475 11.376515 10.290886 9.073306 31 C 8.911977 10.034654 10.110561 9.076327 7.823782 32 H 7.870858 8.303495 8.027257 7.276845 6.788465 33 H 9.013819 9.972196 10.032667 9.142545 8.093450 34 H 5.029121 5.919991 5.767524 4.660861 3.470302 35 H 6.798030 8.064153 8.383624 7.524474 6.151315 36 H 2.940062 4.261568 5.278896 5.290532 4.290620 37 H 1.085424 2.135492 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173525 8.950674 8.566807 7.304538 6.340142 42 H 11.858492 12.838628 12.658134 11.460016 10.359171 43 H 11.003517 12.152401 12.248222 11.207614 9.956455 44 H 7.008780 8.164234 8.485007 7.726910 6.498084 45 H 5.334796 6.432251 6.740322 6.042838 4.862285 46 H 6.414289 7.393186 7.255122 6.088673 4.861376 47 H 6.810861 7.960167 8.092012 7.109741 5.797930 48 H 7.817832 8.910151 8.888499 7.764008 6.487892 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505331 5.409730 6.183915 6.968737 7.043675 33 H 3.030650 3.512053 3.879343 3.860335 3.416332 34 H 3.192536 3.612399 4.998988 5.878819 5.632029 35 H 2.762007 4.048219 5.009259 5.062525 4.102167 36 H 7.271777 8.289730 9.586772 10.019103 9.199824 37 H 8.272281 9.073004 10.446423 11.099597 10.462165 38 H 9.974981 10.538961 11.924238 12.763904 12.310539 39 H 8.074729 8.095884 9.377883 10.519127 10.509566 40 H 5.839945 6.066689 7.409605 8.421500 8.264737 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383432 2.165392 1.084902 44 H 2.740052 3.978428 4.908927 4.961398 4.031806 45 H 3.453184 4.464929 5.683821 6.108722 5.414065 46 H 3.329984 3.685393 4.785845 5.490951 5.257436 47 H 4.009111 4.748888 5.679449 6.002241 5.433257 48 H 2.665061 3.207683 3.966848 4.283284 3.885555 31 32 33 34 35 31 C 0.000000 32 H 6.361016 0.000000 33 H 2.965041 4.162949 0.000000 34 H 4.428195 4.989113 4.939216 0.000000 35 H 2.822376 7.099865 4.712162 3.477651 0.000000 36 H 7.829597 8.735610 8.487398 5.170400 5.219459 37 H 9.082739 8.330958 9.187331 5.557964 6.815589 38 H 10.966907 9.052506 10.808178 6.942234 8.936794 39 H 9.373909 7.330022 9.424394 4.961392 8.060585 40 H 7.073550 6.440733 7.518498 2.702727 5.604246 41 H 3.371261 5.056092 4.098328 3.176403 4.531533 42 H 3.392062 7.725394 4.622338 6.934254 6.071686 43 H 2.137792 7.847902 3.938398 6.552723 4.573021 44 H 2.798014 5.163448 2.683100 3.642087 2.564060 45 H 4.096691 4.614382 3.792530 2.553045 3.056111 46 H 4.259933 7.311398 6.160063 2.614720 3.063811 47 H 4.433113 8.530622 6.745528 3.861263 2.517165 48 H 3.079325 7.764587 5.621792 3.716571 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324837 0.000000 38 H 4.726918 2.462429 0.000000 39 H 6.304295 4.964000 4.308053 0.000000 40 H 4.757459 4.302352 4.962821 2.477659 0.000000 41 H 8.185043 8.731403 9.990734 7.242105 5.376606 42 H 11.087237 12.184118 13.834471 11.493601 9.442161 43 H 9.715365 11.115029 13.068777 11.478046 9.187936 44 H 5.965146 7.011312 8.965136 8.253643 6.074886 45 H 4.771754 5.428811 7.244254 6.627687 4.575757 46 H 5.813790 6.860501 8.424264 6.308078 3.967240 47 H 5.432606 7.011639 8.900186 7.514968 5.116670 48 H 6.732033 8.111479 9.907129 8.017539 5.634212 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958046 4.510629 0.000000 45 H 4.539424 7.164356 6.068055 1.773115 0.000000 46 H 3.523761 6.454820 6.092444 4.758599 4.400915 47 H 4.916916 6.925438 6.014078 4.910577 4.845283 48 H 3.563205 5.188121 4.585722 4.419880 4.745972 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326837 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431324685 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887238659 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2296. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3229 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2296. Iteration 1 A^-1*A deviation from orthogonality is 3.79D-15 for 1393 610. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000264 -0.000003022 -0.000001897 2 9 -0.000000444 -0.000001663 -0.000000998 3 9 0.000002203 0.000002576 0.000001222 4 8 0.000000646 0.000000783 0.000000252 5 7 -0.000002216 0.000001280 0.000000863 6 7 -0.000001935 0.000001155 0.000001163 7 7 -0.000003115 0.000002428 0.000001905 8 7 0.000000282 -0.000000825 -0.000000587 9 7 0.000000118 0.000002062 0.000001247 10 6 -0.000002754 0.000002151 0.000002085 11 6 -0.000002286 0.000000699 0.000000844 12 6 -0.000001516 -0.000000508 0.000000004 13 6 0.000000217 -0.000000039 -0.000000222 14 6 0.000000752 -0.000001312 -0.000000884 15 6 0.000002305 -0.000001095 -0.000001034 16 6 0.000000393 -0.000001757 -0.000001121 17 6 -0.000000351 -0.000002460 -0.000001658 18 6 0.000000119 -0.000001478 -0.000000820 19 6 0.000000219 0.000001426 0.000000972 20 6 0.000000046 -0.000000616 -0.000000370 21 6 -0.000000698 -0.000000996 -0.000000673 22 6 -0.000000516 -0.000000363 -0.000000134 23 6 -0.000000057 0.000000819 0.000000501 24 6 0.000000757 0.000001139 0.000000541 25 6 0.000000775 0.000000424 0.000000180 26 6 0.000000502 0.000000172 0.000000038 27 6 0.000001254 0.000001225 0.000000519 28 6 0.000001275 0.000001546 0.000000921 29 6 0.000001173 0.000000821 0.000000254 30 6 0.000000508 -0.000000284 -0.000000257 31 6 0.000000004 -0.000000543 -0.000000300 32 1 -0.000002983 0.000003119 0.000002459 33 1 -0.000002264 0.000000666 0.000000877 34 1 0.000000598 0.000000365 0.000000330 35 1 0.000000329 -0.000001980 -0.000001340 36 1 -0.000000645 -0.000003127 -0.000001821 37 1 -0.000001293 -0.000001821 -0.000000947 38 1 -0.000001209 -0.000000611 -0.000000188 39 1 0.000001393 0.000001956 0.000001031 40 1 0.000001327 0.000000717 0.000000242 41 1 0.000001436 0.000001831 0.000000906 42 1 0.000001341 0.000001083 0.000000479 43 1 0.000000119 -0.000000870 -0.000000577 44 1 -0.000001869 -0.000001040 -0.000000403 45 1 -0.000001714 -0.000000570 -0.000000064 46 1 0.000002714 -0.000000459 -0.000000752 47 1 0.000002722 -0.000001998 -0.000001717 48 1 0.000002601 -0.000001004 -0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003127 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 0.000000237 RMS 0.000000053 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= -4.09D-11 DEPred=-1.21D-11 R= 3.39D+00 Trust test= 3.39D+00 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00225 0.00290 0.00341 0.00454 0.00686 Eigenvalues --- 0.00871 0.00970 0.01436 0.01540 0.01650 Eigenvalues --- 0.01807 0.01892 0.02044 0.02064 0.02125 Eigenvalues --- 0.02136 0.02150 0.02169 0.02178 0.02184 Eigenvalues --- 0.02196 0.02204 0.02213 0.02218 0.02226 Eigenvalues --- 0.02231 0.02241 0.02245 0.02288 0.02389 Eigenvalues --- 0.02479 0.02505 0.02670 0.03232 0.04674 Eigenvalues --- 0.04735 0.04887 0.05212 0.05441 0.05547 Eigenvalues --- 0.05635 0.05998 0.06091 0.06733 0.07163 Eigenvalues --- 0.07236 0.08453 0.08497 0.09352 0.12669 Eigenvalues --- 0.14789 0.15673 0.15782 0.15916 0.15982 Eigenvalues --- 0.15998 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16017 0.16091 0.16205 0.16813 0.18465 Eigenvalues --- 0.19155 0.20493 0.21006 0.22021 0.22131 Eigenvalues --- 0.22596 0.22944 0.23375 0.23573 0.23959 Eigenvalues --- 0.24171 0.24710 0.24958 0.24986 0.25012 Eigenvalues --- 0.25171 0.25372 0.25742 0.25853 0.26761 Eigenvalues --- 0.27612 0.28507 0.29571 0.30113 0.30440 Eigenvalues --- 0.31521 0.33408 0.34403 0.34465 0.34543 Eigenvalues --- 0.34594 0.34759 0.34869 0.34958 0.35289 Eigenvalues --- 0.35359 0.35393 0.35419 0.35434 0.35459 Eigenvalues --- 0.35655 0.35906 0.35929 0.36496 0.37075 Eigenvalues --- 0.40661 0.41301 0.42094 0.42305 0.42321 Eigenvalues --- 0.42981 0.43726 0.45371 0.46148 0.46404 Eigenvalues --- 0.46707 0.46937 0.47141 0.47334 0.47637 Eigenvalues --- 0.47852 0.48226 0.49504 0.50845 0.52337 Eigenvalues --- 0.52669 0.54120 0.54481 0.56001 0.59446 Eigenvalues --- 0.64007 0.67230 1.25965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-5.44607942D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24576687D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 -0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 -0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 -0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 -0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00001 0.00001 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 0.00001 0.00001 0.00842 D9 3.06149 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00001 -0.00001 -0.00996 D11 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09593 D14 -1.55339 0.00000 0.00000 0.00001 0.00001 -1.55338 D15 2.59039 0.00000 0.00000 0.00002 0.00002 2.59041 D16 0.54156 0.00000 0.00000 0.00002 0.00002 0.54158 D17 1.48099 -0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65842 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70725 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00001 0.00001 0.00660 D25 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00001 0.00001 0.94595 D31 3.06814 0.00000 0.00000 0.00001 0.00001 3.06815 D32 -1.10195 0.00000 0.00000 0.00001 0.00001 -1.10194 D33 3.06660 -0.00000 0.00000 0.00001 0.00001 3.06661 D34 -1.09438 0.00000 0.00000 0.00001 0.00001 -1.09437 D35 1.01871 0.00000 0.00000 0.00001 0.00001 1.01872 D36 -1.11842 -0.00000 0.00000 0.00001 0.00001 -1.11841 D37 1.00379 0.00000 0.00000 0.00001 0.00001 1.00380 D38 3.11688 0.00000 0.00000 0.00001 0.00001 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 -0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00000 -0.00000 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32951 0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 0.00000 0.00000 -0.00000 -0.00000 -2.86784 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28468 D75 -0.29983 -0.00000 0.00000 -0.00002 -0.00002 -0.29985 D76 2.84391 -0.00000 0.00000 -0.00002 -0.00002 2.84389 D77 3.13310 0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.256009D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995282 7.984995 6.707001 2 9 0 -2.013256 10.796952 2.824106 3 9 0 2.465011 9.474915 0.055344 4 8 0 1.049351 8.394184 4.508636 5 7 0 1.082626 11.161261 5.094711 6 7 0 2.109831 10.877153 5.921970 7 7 0 2.698279 12.493236 4.451687 8 7 0 -0.529509 7.361451 6.476906 9 7 0 3.814718 4.262527 11.911968 10 6 0 3.050877 11.702734 5.498297 11 6 0 1.451394 12.117213 4.223884 12 6 0 -0.144338 10.404383 5.144988 13 6 0 -0.083827 9.167760 4.205480 14 6 0 -1.387558 8.322382 4.373126 15 6 0 -1.376790 7.100103 3.447923 16 6 0 -1.519749 7.874606 5.800606 17 6 0 -2.201344 7.297039 8.062451 18 6 0 -0.888212 7.035640 7.764945 19 6 0 3.015735 4.734955 11.210632 20 6 0 0.111599 6.450094 8.664308 21 6 0 -0.089909 6.416699 10.052586 22 6 0 0.857143 5.851898 10.892022 23 6 0 2.034201 5.314797 10.349164 24 6 0 2.251413 5.349795 8.964341 25 6 0 1.294767 5.913912 8.134130 26 6 0 0.063576 9.644275 2.769434 27 6 0 1.204425 9.322829 2.034228 28 6 0 1.351663 9.799487 0.739535 29 6 0 0.395587 10.598722 0.128780 30 6 0 -0.747994 10.925731 0.851697 31 6 0 -0.893002 10.448033 2.145214 32 1 0 4.024824 11.739418 5.967457 33 1 0 0.788519 12.504030 3.463092 34 1 0 0.848974 7.941033 5.352920 35 1 0 -2.242248 8.957262 4.125856 36 1 0 -2.739488 7.104882 8.980151 37 1 0 -0.985580 6.851402 10.484967 38 1 0 0.697390 5.831420 11.965106 39 1 0 3.163160 4.933114 8.548625 40 1 0 1.454050 5.936095 7.061424 41 1 0 1.973109 8.705236 2.482059 42 1 0 0.544979 10.954417 -0.884946 43 1 0 -1.528241 11.547346 0.425291 44 1 0 -0.975347 11.056829 4.874956 45 1 0 -0.275450 10.079369 6.178280 46 1 0 -0.498775 6.482913 3.651683 47 1 0 -2.274101 6.495432 3.601926 48 1 0 -1.346555 7.413053 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893705 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621612 4.241520 4.796237 0.000000 5 N 5.414562 3.856534 5.490899 2.828658 0.000000 6 N 5.919715 5.157813 6.042327 3.047501 1.349156 7 N 7.604427 5.265450 5.337837 4.418646 2.190427 8 N 2.553779 5.229448 7.393940 2.726430 4.352930 9 N 9.344760 12.619557 13.021914 8.917801 10.076301 10 C 7.199902 5.798033 5.910343 3.991496 2.080886 11 C 6.558507 3.963113 5.038441 3.755485 1.344683 12 C 4.052308 3.005571 5.794574 2.422960 1.442510 13 C 4.016605 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985709 5.900327 2.441730 3.831674 15 C 3.744881 3.802752 5.648784 2.947188 5.025300 16 C 1.735204 4.200382 7.172680 2.922229 4.251206 17 C 1.714895 6.302779 9.520072 4.939671 5.875726 18 C 2.541705 6.310711 8.753977 4.025337 5.294818 19 C 8.183995 11.505320 12.133053 7.885010 9.079582 20 C 3.979910 7.584072 9.423500 4.682785 5.989992 21 C 4.700392 8.668149 10.762210 5.995310 6.961770 22 C 6.075005 9.888580 11.538851 6.873702 7.864413 23 C 6.759513 10.151967 11.111027 6.675652 7.918075 24 C 6.290284 9.249941 9.820004 5.528704 7.079070 25 C 4.972987 7.936211 8.906009 4.399566 6.067762 26 C 5.254927 2.375896 3.627928 2.357817 2.957469 27 C 6.423562 3.626350 2.351210 2.647475 3.572286 28 C 7.602562 4.082040 1.346480 4.033905 4.571035 29 C 7.848729 3.620304 2.356024 4.946770 5.044694 30 C 6.926963 2.346885 3.614200 4.797122 4.627074 31 C 5.594286 1.355584 4.073177 3.684670 3.620957 32 H 7.995280 6.872213 6.520282 4.708736 3.122896 33 H 6.727687 3.342508 4.857871 4.248768 2.133473 34 H 4.076000 4.769019 5.747059 0.978935 3.239002 35 H 2.859139 2.265270 6.244623 3.361279 4.105006 36 H 2.450968 7.214963 10.599814 6.001004 6.794072 37 H 4.426846 8.678265 11.294532 6.499050 7.204667 38 H 6.776532 10.749977 12.579427 7.892439 8.703904 39 H 7.115614 9.692781 9.656667 5.724396 7.419431 40 H 4.911228 7.321544 7.913940 3.566890 5.595379 41 H 6.561539 4.514795 2.592937 2.248799 3.694722 42 H 8.887552 4.508484 2.599922 5.991654 6.007341 43 H 7.369019 2.559813 4.514188 5.767159 5.363690 44 H 4.107638 2.313175 6.129207 3.365007 2.072306 45 H 3.473245 3.845176 6.735417 2.717105 2.046701 46 H 4.221820 4.646447 5.538028 2.604615 5.144909 47 H 3.518578 4.379054 6.626820 3.933537 5.938517 48 H 4.646179 3.474806 4.927622 3.338423 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431053 6.391819 0.000000 9 N 9.085153 11.164533 7.616793 0.000000 10 C 1.321610 1.358164 5.711706 9.852681 0.000000 11 C 2.203357 1.322123 5.622931 11.242243 2.086688 12 C 2.430738 3.595058 3.343920 9.959345 3.466979 13 C 3.268102 4.342755 2.936113 9.932267 4.233655 14 C 4.599728 5.839200 2.466886 10.018994 5.691441 15 C 5.704694 6.833711 3.156093 10.326841 6.707644 16 C 4.712098 6.398679 1.304333 8.879887 5.969639 17 C 5.998758 8.002774 2.305024 7.760158 7.319212 18 C 5.209802 7.322974 1.376178 6.856056 6.514283 19 C 8.155808 10.294418 6.471120 1.163372 9.010103 20 C 5.577831 7.807474 2.454856 5.389419 6.800971 21 C 6.465021 8.721718 3.724419 4.831549 7.651683 22 C 7.178010 9.432659 4.867731 3.509079 8.254515 23 C 7.109541 9.314033 5.075016 2.592271 8.085189 24 C 6.310923 8.461234 4.238823 3.509214 7.280964 25 C 5.494701 7.669272 2.858276 4.832110 6.598636 26 C 3.955455 4.229446 4.394130 11.252564 4.539594 27 C 4.283715 4.257604 5.156638 11.401318 4.590546 28 C 5.347318 4.780139 6.511547 12.710147 5.399583 29 C 6.047909 5.251580 7.185710 13.808742 6.091069 30 C 5.820411 5.224346 6.662943 13.694752 6.051946 31 C 4.844071 4.732861 5.331292 12.482492 5.326502 32 H 2.100660 2.150703 6.337830 9.554332 1.081679 33 H 3.230893 2.150493 6.104620 12.184570 3.146808 34 H 3.245670 4.995468 1.870688 8.083820 4.361182 35 H 5.084544 6.084248 3.317759 10.924785 6.118691 36 H 6.862827 8.894417 3.349041 7.722185 8.172630 37 H 6.827092 9.044423 4.066043 5.637505 8.043338 38 H 7.998369 10.238888 5.828089 3.490270 9.046041 39 H 6.583344 8.611415 4.881050 3.490887 7.425959 40 H 5.112969 7.166235 2.511534 5.648129 6.184444 41 H 4.070491 4.330617 4.901801 10.585479 4.386829 42 H 6.984900 5.956871 8.262009 14.806539 6.898210 43 H 6.625572 5.913548 7.425714 14.613677 6.835778 44 H 3.262950 3.967109 4.052264 10.891593 4.125073 45 H 2.528185 4.201302 2.746053 9.134567 3.763263 46 H 5.591812 6.854570 2.958827 9.579595 6.576970 47 H 6.618227 7.837110 3.472621 10.541176 7.685545 48 H 6.028577 6.809862 4.157301 11.270442 6.879823 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325133 1.554211 0.000000 14 C 4.741589 2.544817 1.562845 0.000000 15 C 5.811379 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953196 2.505703 1.501892 2.481009 17 C 7.163181 4.732700 4.781182 3.914677 4.691752 18 C 6.620820 4.331969 4.226436 3.661897 4.345059 19 C 10.283946 8.883722 8.850379 8.888763 9.227559 20 C 7.323158 5.299766 5.225423 4.916013 5.463377 21 C 8.297304 6.323694 6.461968 6.129584 6.763481 22 C 9.169044 7.399762 7.522646 7.323795 7.871663 23 C 9.172327 7.598248 7.554881 7.514456 7.902488 24 C 8.301199 6.773178 6.532760 6.569447 6.830688 25 C 7.334541 5.583039 5.284159 5.209678 5.523115 26 C 3.186987 2.502847 1.520204 2.534762 3.001302 27 C 3.558675 3.558897 2.529422 3.631764 3.688050 28 C 4.185987 4.691687 3.804271 4.784156 4.697499 29 C 4.493375 5.048923 4.347065 5.135737 5.137934 30 C 4.198640 4.366755 3.844404 4.425712 4.665963 31 C 3.550102 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157422 6.596356 7.553061 33 H 1.080664 2.847369 3.527438 4.801005 5.821616 34 H 4.367850 2.664207 1.921353 2.471336 3.047984 35 H 4.861881 2.744815 2.170122 1.093028 2.158158 36 H 8.081400 5.685947 5.839991 4.953252 5.697589 37 H 8.536321 6.468906 6.753565 6.299204 7.052296 38 H 10.000312 8.254363 8.482527 8.257728 8.857437 39 H 8.558318 7.242864 6.880266 7.044925 7.164088 40 H 6.801313 5.117926 4.578770 4.582144 4.735605 41 H 3.866229 3.802877 2.723067 3.875151 3.838121 42 H 5.317314 6.094079 5.431388 6.189477 6.109230 43 H 4.861305 5.049464 4.694528 5.099567 5.379332 44 H 2.727156 1.090495 2.193534 2.810508 4.225312 45 H 3.309752 1.091109 2.181672 2.753611 4.188535 46 H 5.989650 4.211117 2.772594 2.166578 1.092407 47 H 6.772781 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032128 2.500736 3.716767 1.403224 22 C 5.971891 4.410131 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451130 2.424764 25 C 4.148633 3.760448 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201494 6.704822 27 C 4.868684 7.214053 6.515480 10.418053 7.307862 28 C 6.128998 8.515351 7.874787 11.750000 8.692423 29 C 6.577152 8.977098 8.523773 12.808450 9.494577 30 C 5.864868 8.202110 7.933818 12.641159 9.044729 31 C 4.514115 6.830389 6.574635 11.406108 7.713062 32 H 6.760689 7.930253 7.035227 8.807477 7.110786 33 H 5.676587 7.563474 7.156860 11.195686 8.010056 34 H 2.411573 4.130463 3.107316 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824471 2.746864 2.727993 4.584371 2.163250 38 H 6.862316 5.077541 4.648186 2.673236 3.408985 39 H 6.175243 5.882382 4.631241 2.673440 3.409785 40 H 3.767090 4.026926 2.681442 4.593204 2.153046 41 H 4.889045 7.109842 6.235671 9.645630 6.838939 42 H 7.644930 10.048613 9.603721 13.823508 10.567166 43 H 6.510231 8.766093 8.639193 13.541786 9.826111 44 H 3.358534 5.079293 4.952736 9.799777 6.063221 45 H 2.559668 3.873052 3.486728 8.044827 4.416082 46 H 2.756278 4.797542 4.168464 8.517326 5.049757 47 H 2.702843 4.532565 4.420773 9.432606 5.596547 48 H 3.435154 5.726782 5.396695 10.188779 6.502492 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967754 8.999350 8.948746 7.848953 6.649165 27 C 8.626411 9.519899 9.267741 8.056528 6.988396 28 C 10.012707 10.904173 10.626536 9.394506 8.353500 29 C 10.779933 11.772542 11.621582 10.443297 9.318884 30 C 10.267464 11.363467 11.376514 10.290894 9.073315 31 C 8.911967 10.034645 10.110560 9.076336 7.823791 32 H 7.870873 8.303519 8.027309 7.276921 6.788535 33 H 9.013804 9.972189 10.032685 9.142585 8.093487 34 H 5.029111 5.919982 5.767524 4.660869 3.470313 35 H 6.798026 8.064150 8.383623 7.524476 6.151318 36 H 2.940065 4.261569 5.278893 5.290527 4.290615 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173514 8.950664 8.566805 7.304547 6.340153 42 H 11.858482 12.838618 12.658133 11.460025 10.359180 43 H 11.003507 12.152392 12.248221 11.207622 9.956463 44 H 7.008757 8.164215 8.485003 7.726920 6.498094 45 H 5.334776 6.432234 6.740320 6.042851 4.862300 46 H 6.414290 7.393186 7.255117 6.088663 4.861366 47 H 6.810867 7.960171 8.092008 7.109730 5.797919 48 H 7.817832 8.910150 8.888495 7.764001 6.487886 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505312 5.409700 6.183874 6.968694 7.043641 33 H 3.030660 3.512075 3.879361 3.860341 3.416326 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102168 36 H 7.271774 8.289728 9.586770 10.019101 9.199821 37 H 8.272262 9.072986 10.446404 11.099578 10.462146 38 H 9.974967 10.538945 11.924222 12.763889 12.310525 39 H 8.074745 8.095901 9.377900 10.519143 10.509581 40 H 5.839965 6.066711 7.409626 8.421519 8.264755 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740054 3.978430 4.908930 4.961402 4.031810 45 H 3.453184 4.464925 5.683817 6.108721 5.414067 46 H 3.329986 3.685400 4.785853 5.490957 5.257439 47 H 4.009113 4.748893 5.679456 6.002246 5.433260 48 H 2.665062 3.207689 3.966856 4.283290 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360993 0.000000 33 H 2.965036 4.162949 0.000000 34 H 4.428195 4.989129 4.939236 0.000000 35 H 2.822375 7.099865 4.712150 3.477652 0.000000 36 H 7.829594 8.735627 8.487377 5.170398 5.219459 37 H 9.082720 8.330951 9.187293 5.557948 6.815582 38 H 10.966893 9.052517 10.808158 6.942222 8.936790 39 H 9.373925 7.330121 9.424454 4.961407 8.060589 40 H 7.073567 6.440823 7.518556 2.702753 5.604251 41 H 3.371261 5.056065 4.098355 3.176402 4.531536 42 H 3.392062 7.725347 4.622342 6.934254 6.071688 43 H 2.137792 7.847868 3.938383 6.552724 4.573021 44 H 2.798018 5.163448 2.683090 3.642086 2.564054 45 H 4.096694 4.614387 3.792526 2.553044 3.056119 46 H 4.259934 7.311402 6.160076 2.614717 3.063811 47 H 4.433114 8.530626 6.745529 3.861262 2.517166 48 H 3.079326 7.764580 5.621797 3.716569 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324848 0.000000 38 H 4.726922 2.462430 0.000000 39 H 6.304288 4.964000 4.308053 0.000000 40 H 4.757451 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731385 9.990719 7.242124 5.376629 42 H 11.087236 12.184099 13.834456 11.493617 9.442180 43 H 9.715361 11.115011 13.068764 11.478061 9.187952 44 H 5.965124 7.011273 8.965109 8.253665 6.074910 45 H 4.771744 5.428776 7.244229 6.627709 4.575788 46 H 5.813795 6.860505 8.424266 6.308065 3.967224 47 H 5.432617 7.011652 8.900194 7.514951 5.116649 48 H 6.732038 8.111481 9.907129 8.017531 5.634203 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958050 4.510634 0.000000 45 H 4.539418 7.164355 6.068058 1.773115 0.000000 46 H 3.523769 6.454826 6.092445 4.758595 4.400916 47 H 4.916922 6.925444 6.014079 4.910571 4.845287 48 H 3.563211 5.188128 4.585724 4.419877 4.745975 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432095288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888008914 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000016 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2258 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3124 1511. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000227 -0.000002998 -0.000001822 2 9 -0.000000471 -0.000001625 -0.000000916 3 9 0.000002139 0.000002572 0.000001268 4 8 0.000000678 0.000000677 0.000000405 5 7 -0.000002020 0.000000331 0.000000631 6 7 -0.000002391 0.000001776 0.000001452 7 7 -0.000002528 0.000001884 0.000001668 8 7 0.000000415 -0.000000852 -0.000000743 9 7 0.000000132 0.000002065 0.000001249 10 6 -0.000002727 0.000002375 0.000001889 11 6 -0.000002596 0.000001456 0.000001498 12 6 -0.000001370 -0.000000414 -0.000000111 13 6 0.000000003 -0.000000174 -0.000000139 14 6 0.000000771 -0.000001322 -0.000000988 15 6 0.000002300 -0.000001160 -0.000001130 16 6 0.000000503 -0.000001659 -0.000001052 17 6 -0.000000409 -0.000002559 -0.000001539 18 6 0.000000026 -0.000001326 -0.000000850 19 6 0.000000116 0.000001470 0.000000925 20 6 0.000000035 -0.000000659 -0.000000443 21 6 -0.000000695 -0.000001021 -0.000000495 22 6 -0.000000681 -0.000000333 -0.000000102 23 6 0.000000153 0.000000727 0.000000451 24 6 0.000000829 0.000001148 0.000000616 25 6 0.000000781 0.000000456 0.000000134 26 6 0.000000450 0.000000115 0.000000010 27 6 0.000001174 0.000001223 0.000000607 28 6 0.000001426 0.000001564 0.000000736 29 6 0.000001123 0.000000812 0.000000314 30 6 0.000000435 -0.000000272 -0.000000224 31 6 0.000000130 -0.000000590 -0.000000381 32 1 -0.000003027 0.000003065 0.000002432 33 1 -0.000002355 0.000000721 0.000000767 34 1 0.000000557 0.000000449 0.000000185 35 1 0.000000349 -0.000002010 -0.000001331 36 1 -0.000000711 -0.000003125 -0.000001872 37 1 -0.000001287 -0.000001861 -0.000000943 38 1 -0.000001230 -0.000000621 -0.000000181 39 1 0.000001396 0.000001985 0.000001008 40 1 0.000001354 0.000000736 0.000000232 41 1 0.000001457 0.000001821 0.000000904 42 1 0.000001352 0.000001083 0.000000458 43 1 0.000000145 -0.000000874 -0.000000576 44 1 -0.000001853 -0.000001001 -0.000000357 45 1 -0.000001703 -0.000000640 -0.000000137 46 1 0.000002717 -0.000000453 -0.000000738 47 1 0.000002736 -0.000001960 -0.000001697 48 1 0.000002601 -0.000001003 -0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003125 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 0.000000270 RMS 0.000000045 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= 3.46D-11 DEPred=-1.26D-11 R=-2.75D+00 Trust test=-2.75D+00 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00208 0.00285 0.00329 0.00441 0.00724 Eigenvalues --- 0.00862 0.00966 0.01407 0.01544 0.01652 Eigenvalues --- 0.01807 0.01891 0.02045 0.02064 0.02125 Eigenvalues --- 0.02136 0.02156 0.02170 0.02181 0.02183 Eigenvalues --- 0.02196 0.02204 0.02213 0.02218 0.02228 Eigenvalues --- 0.02232 0.02240 0.02246 0.02290 0.02430 Eigenvalues --- 0.02479 0.02525 0.02708 0.03242 0.04673 Eigenvalues --- 0.04744 0.04883 0.05224 0.05456 0.05552 Eigenvalues --- 0.05635 0.06011 0.06093 0.06751 0.07162 Eigenvalues --- 0.07276 0.08458 0.08502 0.09363 0.12705 Eigenvalues --- 0.15040 0.15661 0.15789 0.15919 0.15981 Eigenvalues --- 0.15998 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16017 0.16092 0.16213 0.16861 0.18503 Eigenvalues --- 0.19233 0.20492 0.21020 0.22023 0.22171 Eigenvalues --- 0.22636 0.22941 0.23379 0.23550 0.23960 Eigenvalues --- 0.24166 0.24708 0.24964 0.24987 0.25008 Eigenvalues --- 0.25186 0.25394 0.25752 0.25846 0.26736 Eigenvalues --- 0.27623 0.28501 0.29586 0.30112 0.30460 Eigenvalues --- 0.31624 0.33407 0.34402 0.34466 0.34561 Eigenvalues --- 0.34592 0.34752 0.34880 0.34963 0.35289 Eigenvalues --- 0.35360 0.35392 0.35422 0.35434 0.35459 Eigenvalues --- 0.35655 0.35907 0.35940 0.36493 0.37098 Eigenvalues --- 0.40681 0.41322 0.42100 0.42300 0.42387 Eigenvalues --- 0.42967 0.43768 0.45371 0.46115 0.46421 Eigenvalues --- 0.46720 0.46916 0.47182 0.47347 0.47695 Eigenvalues --- 0.47856 0.48295 0.49549 0.50958 0.52363 Eigenvalues --- 0.52621 0.54120 0.54457 0.56010 0.59400 Eigenvalues --- 0.64177 0.67318 1.25944 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-5.01941834D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07870724D-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 3.27906 0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 -0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 -0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 -0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 -0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 -0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 -0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 -0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 -0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 -0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 -0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 -0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 -0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 -0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 -0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00001 -0.00001 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 -0.00001 -0.00001 0.00841 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06149 D10 -0.00996 0.00000 0.00000 0.00001 0.00001 -0.00995 D11 3.13995 0.00000 0.00000 0.00000 0.00000 3.13996 D12 -3.05398 0.00000 0.00000 0.00001 0.00001 -3.05397 D13 0.09593 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 -0.00002 -0.00002 -1.55339 D15 2.59041 -0.00000 0.00000 -0.00002 -0.00002 2.59039 D16 0.54158 -0.00000 0.00000 -0.00002 -0.00002 0.54156 D17 1.48100 0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65842 D19 -2.70723 0.00000 0.00000 -0.00001 -0.00001 -2.70725 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00001 -0.00001 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00001 -0.00001 0.94593 D31 3.06815 -0.00000 0.00000 -0.00001 -0.00001 3.06814 D32 -1.10194 -0.00000 0.00000 -0.00001 -0.00001 -1.10195 D33 3.06661 0.00000 0.00000 -0.00001 -0.00001 3.06660 D34 -1.09437 -0.00000 0.00000 -0.00001 -0.00001 -1.09438 D35 1.01872 -0.00000 0.00000 -0.00001 -0.00001 1.01871 D36 -1.11841 -0.00000 0.00000 -0.00001 -0.00001 -1.11842 D37 1.00380 -0.00000 0.00000 -0.00001 -0.00001 1.00379 D38 3.11689 -0.00000 0.00000 -0.00001 -0.00001 3.11688 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 0.00001 0.00001 -0.03434 D49 -3.13695 -0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 -0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 -0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 0.00000 0.00000 -0.00000 -0.00000 0.98310 D59 3.07741 0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00000 0.00000 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00000 0.00000 1.32951 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86784 -0.00000 0.00000 0.00000 0.00000 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 -0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00002 0.00002 2.85479 D74 -0.28468 0.00000 0.00000 0.00002 0.00002 -0.28466 D75 -0.29985 0.00000 0.00000 0.00002 0.00002 -0.29983 D76 2.84389 0.00000 0.00000 0.00002 0.00002 2.84391 D77 3.13309 -0.00000 0.00000 0.00000 0.00000 3.13309 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00661 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 0.00000 0.00000 -0.00000 -0.00000 0.03254 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 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 0.000021 0.000004 NO Predicted change in Energy=-1.169212D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995285 7.984989 6.706998 2 9 0 -2.013257 10.796961 2.824109 3 9 0 2.464992 9.474901 0.055329 4 8 0 1.049349 8.394188 4.508633 5 7 0 1.082634 11.161255 5.094718 6 7 0 2.109820 10.877149 5.921998 7 7 0 2.698312 12.493202 4.451701 8 7 0 -0.529508 7.361458 6.476906 9 7 0 3.814726 4.262546 11.911970 10 6 0 3.050884 11.702712 5.498329 11 6 0 1.451424 12.117195 4.223887 12 6 0 -0.144338 10.404388 5.144983 13 6 0 -0.083829 9.167764 4.205477 14 6 0 -1.387560 8.322387 4.373125 15 6 0 -1.376796 7.100108 3.447923 16 6 0 -1.519750 7.874610 5.800606 17 6 0 -2.201347 7.297032 8.062447 18 6 0 -0.888212 7.035641 7.764943 19 6 0 3.015741 4.734970 11.210633 20 6 0 0.111600 6.450099 8.664307 21 6 0 -0.089921 6.416677 10.052583 22 6 0 0.857133 5.851881 10.892019 23 6 0 2.034206 5.314809 10.349164 24 6 0 2.251431 5.349832 8.964344 25 6 0 1.294783 5.913945 8.134132 26 6 0 0.063571 9.644276 2.769430 27 6 0 1.204415 9.322824 2.034219 28 6 0 1.351649 9.799479 0.739525 29 6 0 0.395573 10.598716 0.128772 30 6 0 -0.748003 10.925732 0.851693 31 6 0 -0.893007 10.448037 2.145212 32 1 0 4.024824 11.739391 5.967504 33 1 0 0.788566 12.504009 3.463080 34 1 0 0.848972 7.941039 5.352918 35 1 0 -2.242250 8.957268 4.125856 36 1 0 -2.739493 7.104870 8.980145 37 1 0 -0.985604 6.851357 10.484962 38 1 0 0.697369 5.831382 11.965101 39 1 0 3.163189 4.933174 8.548630 40 1 0 1.454076 5.936147 7.061428 41 1 0 1.973099 8.705229 2.482048 42 1 0 0.544962 10.954409 -0.884955 43 1 0 -1.528250 11.547349 0.425290 44 1 0 -0.975340 11.056842 4.874947 45 1 0 -0.275460 10.079375 6.178275 46 1 0 -0.498780 6.482917 3.651681 47 1 0 -2.274106 6.495438 3.601928 48 1 0 -1.346562 7.413057 2.401009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893709 0.000000 3 F 8.733795 5.428508 0.000000 4 O 4.621614 4.241520 4.796239 0.000000 5 N 5.414566 3.856541 5.490915 2.828650 0.000000 6 N 5.919705 5.157821 6.042372 3.047506 1.349156 7 N 7.604433 5.265470 5.337853 4.418624 2.190427 8 N 2.553779 5.229447 7.393938 2.726430 4.352918 9 N 9.344761 12.619555 13.021919 8.917801 10.076281 10 C 7.199896 5.798048 5.910386 3.991487 2.080886 11 C 6.558520 3.963131 5.038444 3.755466 1.344684 12 C 4.052317 3.005566 5.794578 2.422959 1.442510 13 C 4.016608 2.878394 4.880016 1.405139 2.474952 14 C 2.854046 2.985710 5.900323 2.441730 3.831674 15 C 3.744876 3.802755 5.648776 2.947190 5.025300 16 C 1.735204 4.200383 7.172678 2.922229 4.251201 17 C 1.714895 6.302782 9.520072 4.939673 5.875727 18 C 2.541705 6.310712 8.753978 4.025339 5.294811 19 C 8.183996 11.505318 12.133057 7.885010 9.079562 20 C 3.979910 7.584072 9.423502 4.682786 5.989980 21 C 4.700392 8.668157 10.762221 5.995320 6.961776 22 C 6.075004 9.888586 11.538862 6.873710 7.864414 23 C 6.759513 10.151966 11.111030 6.675652 7.918057 24 C 6.290285 9.249933 9.819997 5.528695 7.079034 25 C 4.972989 7.936203 8.906002 4.399556 6.067727 26 C 5.254929 2.375896 3.627928 2.357818 2.957478 27 C 6.423562 3.626350 2.351210 2.647477 3.572297 28 C 7.602562 4.082040 1.346480 4.033907 4.571051 29 C 7.848729 3.620304 2.356024 4.946771 5.044711 30 C 6.926964 2.346885 3.614200 4.797123 4.627089 31 C 5.594288 1.355584 4.073177 3.684670 3.620969 32 H 7.995268 6.872228 6.520337 4.708730 3.122896 33 H 6.727709 3.342530 4.857846 4.248743 2.133473 34 H 4.076000 4.769017 5.747061 0.978935 3.238990 35 H 2.859140 2.265272 6.244619 3.361279 4.105009 36 H 2.450967 7.214966 10.599814 6.001007 6.794075 37 H 4.426845 8.678280 11.294550 6.499067 7.204690 38 H 6.776530 10.749986 12.579444 7.892451 8.703915 39 H 7.115616 9.692767 9.656652 5.724380 7.419381 40 H 4.911231 7.321529 7.913922 3.566866 5.595326 41 H 6.561538 4.514795 2.592937 2.248801 3.694730 42 H 8.887551 4.508484 2.599922 5.991655 6.007359 43 H 7.369020 2.559814 4.514188 5.767159 5.363705 44 H 4.107659 2.313168 6.129204 3.365007 2.072307 45 H 3.473247 3.845165 6.735424 2.717108 2.046700 46 H 4.221815 4.646449 5.538020 2.604616 5.144906 47 H 3.518568 4.379057 6.626811 3.933538 5.938516 48 H 4.646174 3.474809 4.927613 3.338426 5.215941 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431033 6.391797 0.000000 9 N 9.085121 11.164483 7.616794 0.000000 10 C 1.321610 1.358164 5.711681 9.852630 0.000000 11 C 2.203357 1.322124 5.622919 11.242211 2.086688 12 C 2.430738 3.595059 3.343919 9.959343 3.466979 13 C 3.268110 4.342750 2.936113 9.932267 4.233657 14 C 4.599727 5.839198 2.466887 10.018995 5.691438 15 C 5.704698 6.833707 3.156096 10.326846 6.707643 16 C 4.712086 6.398671 1.304333 8.879888 5.969626 17 C 5.998743 8.002770 2.305024 7.760159 7.319197 18 C 5.209781 7.322957 1.376178 6.856057 6.514259 19 C 8.155777 10.294371 6.471121 1.163372 9.010054 20 C 5.577805 7.807447 2.454857 5.389419 6.800938 21 C 6.465013 8.721713 3.724421 4.831549 7.651670 22 C 7.177997 9.432644 4.867733 3.509079 8.254493 23 C 7.109510 9.313992 5.075016 2.592271 8.085144 24 C 6.310875 8.461169 4.238822 3.509214 7.280898 25 C 5.494653 7.669212 2.858274 4.832110 6.598574 26 C 3.955477 4.229454 4.394130 11.252565 4.539613 27 C 4.283750 4.257611 5.156638 11.401320 4.590574 28 C 5.347357 4.780157 6.511547 12.710150 5.399622 29 C 6.047945 5.251609 7.185709 13.808744 6.091110 30 C 5.820439 5.224376 6.662942 13.694753 6.051980 31 C 4.844091 4.732882 5.331291 12.482492 5.326526 32 H 2.100660 2.150703 6.337801 9.554267 1.081679 33 H 3.230893 2.150493 6.104613 12.184544 3.146808 34 H 3.245663 4.995442 1.870687 8.083821 4.361163 35 H 5.084543 6.084255 3.317759 10.924785 6.118693 36 H 6.862812 8.894417 3.349041 7.722188 8.172617 37 H 6.827099 9.044440 4.066048 5.637504 8.043345 38 H 7.998367 10.238887 5.828091 3.490270 9.046032 39 H 6.583283 8.611328 4.881047 3.490887 7.425874 40 H 5.112905 7.166155 2.511531 5.648129 6.184363 41 H 4.070526 4.330613 4.901801 10.585483 4.386852 42 H 6.984939 5.956904 8.262008 14.806542 6.898255 43 H 6.625596 5.913582 7.425714 14.613677 6.835812 44 H 3.262947 3.967114 4.052271 10.891597 4.125074 45 H 2.528178 4.201302 2.746050 9.134571 3.763259 46 H 5.591816 6.854557 2.958830 9.579601 6.576966 47 H 6.618227 7.837107 3.472623 10.541180 7.685543 48 H 6.028588 6.809863 4.157304 11.270447 6.879830 11 12 13 14 15 11 C 0.000000 12 C 2.515668 0.000000 13 C 3.325129 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811378 3.913724 2.553596 1.532998 0.000000 16 C 5.414189 2.953197 2.505704 1.501892 2.481009 17 C 7.163187 4.732709 4.781186 3.914677 4.691748 18 C 6.620813 4.331973 4.226438 3.661897 4.345059 19 C 10.283917 8.883721 8.850379 8.888765 9.227564 20 C 7.323144 5.299769 5.225425 4.916014 5.463378 21 C 8.297309 6.323712 6.461978 6.129587 6.763480 22 C 9.169041 7.399776 7.522655 7.323799 7.871663 23 C 9.172301 7.598248 7.554882 7.514457 7.902491 24 C 8.301153 6.773164 6.532753 6.569447 6.830695 25 C 7.334498 5.583024 5.284150 5.209677 5.523122 26 C 3.186990 2.502848 1.520204 2.534761 3.001300 27 C 3.558675 3.558900 2.529422 3.631761 3.688045 28 C 4.185994 4.691690 3.804272 4.784153 4.697492 29 C 4.493391 5.048925 4.347064 5.135735 5.137929 30 C 4.198661 4.366755 3.844404 4.425711 4.665960 31 C 3.550118 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454288 5.157425 6.596352 7.553061 33 H 1.080664 2.847371 3.527429 4.801008 5.821613 34 H 4.367830 2.664205 1.921353 2.471336 3.047986 35 H 4.861890 2.744815 2.170122 1.093028 2.158158 36 H 8.081409 5.685958 5.839995 4.953252 5.697583 37 H 8.536347 6.468936 6.753583 6.299211 7.052293 38 H 10.000322 8.254384 8.482540 8.257732 8.857435 39 H 8.558253 7.242840 6.880252 7.044923 7.164097 40 H 6.801250 5.117897 4.578751 4.582141 4.735616 41 H 3.866220 3.802881 2.723068 3.875148 3.838114 42 H 5.317332 6.094081 5.431388 6.189474 6.109224 43 H 4.861329 5.049463 4.694528 5.099566 5.379331 44 H 2.727162 1.090495 2.193535 2.810515 4.225317 45 H 3.309754 1.091108 2.181671 2.753605 4.188531 46 H 5.989641 4.211118 2.772594 2.166578 1.092407 47 H 6.772781 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233533 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760037 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217350 5.715419 10.201495 6.704823 27 C 4.868682 7.214054 6.515481 10.418055 7.307863 28 C 6.128996 8.515351 7.874788 11.750003 8.692425 29 C 6.577151 8.977099 8.523773 12.808451 9.494579 30 C 5.864867 8.202112 7.933819 12.641160 9.044730 31 C 4.514115 6.830391 6.574636 11.406108 7.713063 32 H 6.760672 7.930230 7.035195 8.807415 7.110744 33 H 5.676591 7.563489 7.156861 11.195662 8.010049 34 H 2.411572 4.130465 3.107317 7.020440 3.705660 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611673 2.942314 37 H 4.824475 2.746860 2.727994 4.584370 2.163250 38 H 6.862318 5.077538 4.648187 2.673236 3.408985 39 H 6.175241 5.882385 4.631241 2.673441 3.409786 40 H 3.767088 4.026930 2.681443 4.593204 2.153046 41 H 4.889043 7.109843 6.235672 9.645634 6.838941 42 H 7.644928 10.048613 9.603722 13.823510 10.567167 43 H 6.510231 8.766095 8.639194 13.541787 9.826112 44 H 3.358545 5.079313 4.952749 9.799781 6.063231 45 H 2.559663 3.873058 3.486731 8.044830 4.416086 46 H 2.756278 4.797538 4.168463 8.517331 5.049759 47 H 2.702842 4.532557 4.420771 9.432610 5.596547 48 H 3.435154 5.726778 5.396695 10.188783 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967765 8.999359 8.948747 7.848945 6.649157 27 C 8.626422 9.519909 9.267743 8.056521 6.988388 28 C 10.012718 10.904183 10.626539 9.394499 8.353492 29 C 10.779943 11.772551 11.621584 10.443290 9.318876 30 C 10.267473 11.363475 11.376515 10.290887 9.073307 31 C 8.911976 10.034653 10.110561 9.076328 7.823783 32 H 7.870849 8.303486 8.027251 7.276842 6.788462 33 H 9.013817 9.972194 10.032666 9.142545 8.093450 34 H 5.029120 5.919990 5.767525 4.660862 3.470304 35 H 6.798030 8.064152 8.383624 7.524474 6.151316 36 H 2.940062 4.261568 5.278895 5.290532 4.290620 37 H 1.085424 2.135492 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173525 8.950675 8.566808 7.304541 6.340145 42 H 11.858492 12.838628 12.658135 11.460018 10.359172 43 H 11.003516 12.152400 12.248222 11.207615 9.956455 44 H 7.008781 8.164235 8.485008 7.726912 6.498087 45 H 5.334795 6.432251 6.740324 6.042841 4.862288 46 H 6.414289 7.393186 7.255121 6.088672 4.861375 47 H 6.810861 7.960167 8.092011 7.109740 5.797929 48 H 7.817832 8.910151 8.888499 7.764007 6.487892 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505334 5.409735 6.183922 6.968743 7.043680 33 H 3.030650 3.512053 3.879343 3.860336 3.416335 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762007 4.048219 5.009259 5.062524 4.102166 36 H 7.271777 8.289730 9.586771 10.019102 9.199823 37 H 8.272279 9.073004 10.446422 11.099596 10.462163 38 H 9.974980 10.538960 11.924238 12.763904 12.310537 39 H 8.074731 8.095887 9.377885 10.519129 10.509568 40 H 5.839947 6.066691 7.409608 8.421502 8.264739 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383432 2.165392 1.084902 44 H 2.740050 3.978427 4.908926 4.961396 4.031803 45 H 3.453183 4.464930 5.683822 6.108722 5.414064 46 H 3.329984 3.685394 4.785846 5.490952 5.257437 47 H 4.009111 4.748888 5.679449 6.002241 5.433257 48 H 2.665061 3.207683 3.966848 4.283284 3.885555 31 32 33 34 35 31 C 0.000000 32 H 6.361019 0.000000 33 H 2.965044 4.162949 0.000000 34 H 4.428195 4.989110 4.939214 0.000000 35 H 2.822375 7.099865 4.712164 3.477651 0.000000 36 H 7.829597 8.735604 8.487397 5.170400 5.219458 37 H 9.082737 8.330948 9.187328 5.557963 6.815588 38 H 10.966905 9.052497 10.808175 6.942233 8.936793 39 H 9.373911 7.330022 9.424395 4.961394 8.060585 40 H 7.073551 6.440734 7.518499 2.702730 5.604246 41 H 3.371261 5.056096 4.098326 3.176404 4.531533 42 H 3.392062 7.725402 4.622339 6.934255 6.071685 43 H 2.137792 7.847907 3.938401 6.552723 4.573020 44 H 2.798012 5.163448 2.683100 3.642087 2.564060 45 H 4.096690 4.614382 3.792530 2.553046 3.056109 46 H 4.259934 7.311398 6.160063 2.614721 3.063811 47 H 4.433113 8.530622 6.745530 3.861263 2.517166 48 H 3.079326 7.764589 5.621794 3.716572 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324838 0.000000 38 H 4.726918 2.462429 0.000000 39 H 6.304294 4.964000 4.308053 0.000000 40 H 4.757459 4.302352 4.962821 2.477659 0.000000 41 H 8.185043 8.731403 9.990735 7.242108 5.376609 42 H 11.087236 12.184117 13.834471 11.493604 9.442164 43 H 9.715363 11.115027 13.068776 11.478048 9.187937 44 H 5.965146 7.011311 8.965137 8.253647 6.074889 45 H 4.771752 5.428808 7.244253 6.627691 4.575762 46 H 5.813790 6.860501 8.424264 6.308077 3.967239 47 H 5.432607 7.011639 8.900186 7.514966 5.116668 48 H 6.732033 8.111479 9.907129 8.017539 5.634212 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958044 4.510627 0.000000 45 H 4.539426 7.164356 6.068053 1.773115 0.000000 46 H 3.523761 6.454820 6.092444 4.758600 4.400915 47 H 4.916916 6.925438 6.014078 4.910578 4.845282 48 H 3.563205 5.188122 4.585723 4.419880 4.745972 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326837 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431090520 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887004564 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000016 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 597. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1358 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 597. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2825 1733. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000243 -0.000003055 -0.000001886 2 9 -0.000000487 -0.000001646 -0.000001046 3 9 0.000002198 0.000002578 0.000001227 4 8 0.000000606 0.000000819 0.000000200 5 7 -0.000002266 0.000001419 0.000000989 6 7 -0.000001904 0.000001028 0.000001077 7 7 -0.000003198 0.000002580 0.000002052 8 7 0.000000289 -0.000000838 -0.000000618 9 7 0.000000105 0.000002071 0.000001244 10 6 -0.000002754 0.000002119 0.000002040 11 6 -0.000002195 0.000000492 0.000000640 12 6 -0.000001520 -0.000000457 0.000000075 13 6 0.000000242 -0.000000025 -0.000000233 14 6 0.000000725 -0.000001339 -0.000000889 15 6 0.000002326 -0.000001063 -0.000001019 16 6 0.000000408 -0.000001735 -0.000001155 17 6 -0.000000386 -0.000002443 -0.000001628 18 6 0.000000097 -0.000001464 -0.000000809 19 6 0.000000241 0.000001413 0.000000973 20 6 0.000000044 -0.000000631 -0.000000357 21 6 -0.000000703 -0.000000985 -0.000000669 22 6 -0.000000505 -0.000000384 -0.000000132 23 6 -0.000000068 0.000000824 0.000000509 24 6 0.000000775 0.000001140 0.000000559 25 6 0.000000767 0.000000423 0.000000170 26 6 0.000000546 0.000000163 0.000000078 27 6 0.000001239 0.000001219 0.000000532 28 6 0.000001282 0.000001542 0.000000912 29 6 0.000001164 0.000000819 0.000000268 30 6 0.000000504 -0.000000283 -0.000000256 31 6 0.000000027 -0.000000528 -0.000000326 32 1 -0.000002985 0.000003122 0.000002465 33 1 -0.000002270 0.000000656 0.000000872 34 1 0.000000609 0.000000352 0.000000321 35 1 0.000000330 -0.000001998 -0.000001334 36 1 -0.000000636 -0.000003128 -0.000001830 37 1 -0.000001294 -0.000001820 -0.000000950 38 1 -0.000001206 -0.000000611 -0.000000191 39 1 0.000001389 0.000001959 0.000001036 40 1 0.000001324 0.000000727 0.000000228 41 1 0.000001448 0.000001818 0.000000915 42 1 0.000001342 0.000001081 0.000000481 43 1 0.000000122 -0.000000871 -0.000000577 44 1 -0.000001855 -0.000001050 -0.000000378 45 1 -0.000001711 -0.000000554 -0.000000047 46 1 0.000002718 -0.000000461 -0.000000750 47 1 0.000002718 -0.000001996 -0.000001712 48 1 0.000002602 -0.000000997 -0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003198 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 0.000000373 RMS 0.000000067 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= 0.00D+00 DEPred=-1.17D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00227 0.00290 0.00339 0.00447 0.00680 Eigenvalues --- 0.00870 0.00967 0.01439 0.01541 0.01651 Eigenvalues --- 0.01807 0.01892 0.02043 0.02064 0.02125 Eigenvalues --- 0.02136 0.02153 0.02169 0.02178 0.02185 Eigenvalues --- 0.02196 0.02205 0.02213 0.02218 0.02227 Eigenvalues --- 0.02232 0.02241 0.02245 0.02289 0.02415 Eigenvalues --- 0.02479 0.02513 0.02910 0.03251 0.04678 Eigenvalues --- 0.04739 0.04888 0.05219 0.05444 0.05546 Eigenvalues --- 0.05635 0.05998 0.06085 0.06733 0.07165 Eigenvalues --- 0.07255 0.08455 0.08496 0.09352 0.12676 Eigenvalues --- 0.14811 0.15677 0.15763 0.15913 0.15980 Eigenvalues --- 0.15998 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16017 0.16093 0.16198 0.16822 0.18474 Eigenvalues --- 0.19143 0.20487 0.21008 0.22015 0.22101 Eigenvalues --- 0.22595 0.22945 0.23381 0.23587 0.23957 Eigenvalues --- 0.24166 0.24711 0.24959 0.24984 0.25005 Eigenvalues --- 0.25176 0.25378 0.25768 0.25871 0.26717 Eigenvalues --- 0.27726 0.28487 0.29580 0.30121 0.30447 Eigenvalues --- 0.31555 0.33419 0.34397 0.34460 0.34542 Eigenvalues --- 0.34594 0.34762 0.34876 0.34959 0.35288 Eigenvalues --- 0.35359 0.35392 0.35418 0.35434 0.35458 Eigenvalues --- 0.35654 0.35908 0.35933 0.36500 0.37094 Eigenvalues --- 0.40627 0.41307 0.42084 0.42305 0.42391 Eigenvalues --- 0.43008 0.43736 0.45371 0.46120 0.46402 Eigenvalues --- 0.46701 0.46938 0.47143 0.47337 0.47664 Eigenvalues --- 0.47860 0.48244 0.49547 0.50870 0.52338 Eigenvalues --- 0.52616 0.54145 0.54524 0.56022 0.59434 Eigenvalues --- 0.63971 0.67237 1.25911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-9.22376705D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26595383D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002075 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 -0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 -0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 -0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 -0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00841 0.00000 0.00000 0.00001 0.00001 0.00842 D9 3.06149 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00001 -0.00001 -0.00996 D11 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00001 -0.00001 -3.05398 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09593 D14 -1.55339 0.00000 0.00000 0.00002 0.00002 -1.55338 D15 2.59039 0.00000 0.00000 0.00002 0.00002 2.59041 D16 0.54156 0.00000 0.00000 0.00002 0.00002 0.54158 D17 1.48099 -0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65842 -0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70725 -0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00001 0.00001 0.00660 D25 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94593 -0.00000 0.00000 0.00001 0.00001 0.94595 D31 3.06814 0.00000 0.00000 0.00001 0.00001 3.06815 D32 -1.10195 0.00000 0.00000 0.00002 0.00002 -1.10194 D33 3.06660 -0.00000 0.00000 0.00001 0.00001 3.06661 D34 -1.09438 -0.00000 0.00000 0.00001 0.00001 -1.09437 D35 1.01871 0.00000 0.00000 0.00001 0.00001 1.01872 D36 -1.11842 -0.00000 0.00000 0.00001 0.00001 -1.11841 D37 1.00379 0.00000 0.00000 0.00001 0.00001 1.00380 D38 3.11688 0.00000 0.00000 0.00001 0.00001 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 -0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14163 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 -0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00000 -0.00000 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32951 -0.00000 0.00000 -0.00000 -0.00000 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 0.00000 0.00000 -0.00000 -0.00000 -2.86784 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28468 D75 -0.29983 -0.00000 0.00000 -0.00002 -0.00002 -0.29985 D76 2.84391 -0.00000 0.00000 -0.00002 -0.00002 2.84389 D77 3.13309 0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 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=-1.642319D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995282 7.984995 6.707001 2 9 0 -2.013256 10.796953 2.824106 3 9 0 2.465011 9.474913 0.055344 4 8 0 1.049351 8.394185 4.508636 5 7 0 1.082627 11.161261 5.094710 6 7 0 2.109831 10.877154 5.921969 7 7 0 2.698279 12.493236 4.451685 8 7 0 -0.529509 7.361451 6.476906 9 7 0 3.814718 4.262527 11.911968 10 6 0 3.050878 11.702735 5.498296 11 6 0 1.451394 12.117212 4.223882 12 6 0 -0.144338 10.404383 5.144988 13 6 0 -0.083827 9.167761 4.205480 14 6 0 -1.387558 8.322383 4.373126 15 6 0 -1.376790 7.100104 3.447924 16 6 0 -1.519750 7.874606 5.800606 17 6 0 -2.201345 7.297038 8.062451 18 6 0 -0.888213 7.035640 7.764945 19 6 0 3.015735 4.734955 11.210632 20 6 0 0.111599 6.450094 8.664308 21 6 0 -0.089910 6.416696 10.052586 22 6 0 0.857142 5.851896 10.892022 23 6 0 2.034201 5.314797 10.349164 24 6 0 2.251414 5.349797 8.964341 25 6 0 1.294768 5.913914 8.134130 26 6 0 0.063576 9.644275 2.769435 27 6 0 1.204424 9.322828 2.034228 28 6 0 1.351663 9.799486 0.739536 29 6 0 0.395587 10.598721 0.128780 30 6 0 -0.747993 10.925731 0.851697 31 6 0 -0.893002 10.448034 2.145214 32 1 0 4.024824 11.739420 5.967456 33 1 0 0.788519 12.504029 3.463091 34 1 0 0.848974 7.941033 5.352921 35 1 0 -2.242248 8.957263 4.125856 36 1 0 -2.739489 7.104881 8.980152 37 1 0 -0.985582 6.851398 10.484967 38 1 0 0.697388 5.831416 11.965106 39 1 0 3.163162 4.933117 8.548625 40 1 0 1.454051 5.936099 7.061424 41 1 0 1.973109 8.705235 2.482060 42 1 0 0.544980 10.954416 -0.884946 43 1 0 -1.528241 11.547346 0.425290 44 1 0 -0.975347 11.056830 4.874958 45 1 0 -0.275449 10.079370 6.178281 46 1 0 -0.498775 6.482914 3.651684 47 1 0 -2.274101 6.495433 3.601926 48 1 0 -1.346555 7.413053 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893707 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621613 4.241521 4.796236 0.000000 5 N 5.414563 3.856534 5.490899 2.828657 0.000000 6 N 5.919717 5.157813 6.042327 3.047501 1.349156 7 N 7.604429 5.265449 5.337837 4.418646 2.190427 8 N 2.553779 5.229448 7.393939 2.726431 4.352931 9 N 9.344760 12.619558 13.021913 8.917801 10.076302 10 C 7.199904 5.798033 5.910343 3.991496 2.080886 11 C 6.558509 3.963112 5.038440 3.755484 1.344683 12 C 4.052309 3.005572 5.794574 2.422960 1.442509 13 C 4.016605 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985709 5.900327 2.441730 3.831674 15 C 3.744881 3.802753 5.648783 2.947188 5.025300 16 C 1.735204 4.200383 7.172680 2.922230 4.251206 17 C 1.714895 6.302780 9.520072 4.939671 5.875727 18 C 2.541705 6.310713 8.753977 4.025337 5.294819 19 C 8.183995 11.505320 12.133052 7.885010 9.079583 20 C 3.979910 7.584073 9.423499 4.682785 5.989993 21 C 4.700392 8.668151 10.762210 5.995311 6.961772 22 C 6.075005 9.888581 11.538851 6.873702 7.864415 23 C 6.759513 10.151968 11.111026 6.675652 7.918076 24 C 6.290284 9.249941 9.820002 5.528703 7.079069 25 C 4.972987 7.936211 8.906007 4.399566 6.067761 26 C 5.254927 2.375897 3.627928 2.357817 2.957468 27 C 6.423562 3.626350 2.351210 2.647475 3.572285 28 C 7.602563 4.082040 1.346480 4.033904 4.571035 29 C 7.848730 3.620304 2.356024 4.946769 5.044694 30 C 6.926964 2.346885 3.614200 4.797122 4.627074 31 C 5.594287 1.355584 4.073177 3.684670 3.620957 32 H 7.995282 6.872213 6.520282 4.708736 3.122896 33 H 6.727687 3.342507 4.857870 4.248766 2.133473 34 H 4.076000 4.769019 5.747058 0.978935 3.239003 35 H 2.859139 2.265271 6.244623 3.361279 4.105006 36 H 2.450968 7.214964 10.599814 6.001005 6.794074 37 H 4.426846 8.678267 11.294532 6.499052 7.204671 38 H 6.776532 10.749978 12.579427 7.892440 8.703907 39 H 7.115614 9.692780 9.656664 5.724395 7.419429 40 H 4.911228 7.321543 7.913937 3.566889 5.595377 41 H 6.561538 4.514795 2.592937 2.248798 3.694721 42 H 8.887552 4.508484 2.599922 5.991653 6.007341 43 H 7.369020 2.559813 4.514188 5.767159 5.363690 44 H 4.107639 2.313176 6.129208 3.365007 2.072306 45 H 3.473247 3.845178 6.735417 2.717104 2.046701 46 H 4.221820 4.646447 5.538027 2.604614 5.144909 47 H 3.518577 4.379055 6.626819 3.933537 5.938516 48 H 4.646179 3.474806 4.927621 3.338423 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431054 6.391819 0.000000 9 N 9.085154 11.164534 7.616793 0.000000 10 C 1.321610 1.358164 5.711707 9.852682 0.000000 11 C 2.203357 1.322123 5.622932 11.242244 2.086688 12 C 2.430738 3.595058 3.343920 9.959344 3.466979 13 C 3.268102 4.342754 2.936113 9.932267 4.233655 14 C 4.599728 5.839200 2.466886 10.018994 5.691441 15 C 5.704694 6.833711 3.156093 10.326841 6.707644 16 C 4.712099 6.398679 1.304333 8.879887 5.969640 17 C 5.998761 8.002775 2.305024 7.760158 7.319214 18 C 5.209804 7.322975 1.376178 6.856057 6.514285 19 C 8.155809 10.294419 6.471120 1.163372 9.010105 20 C 5.577832 7.807475 2.454856 5.389419 6.800973 21 C 6.465024 8.721721 3.724419 4.831549 7.651687 22 C 7.178013 9.432662 4.867731 3.509079 8.254518 23 C 7.109542 9.314035 5.075016 2.592271 8.085191 24 C 6.310923 8.461233 4.238823 3.509214 7.280964 25 C 5.494700 7.669271 2.858276 4.832110 6.598636 26 C 3.955455 4.229445 4.394130 11.252564 4.539594 27 C 4.283715 4.257603 5.156638 11.401317 4.590545 28 C 5.347317 4.780138 6.511547 12.710146 5.399582 29 C 6.047908 5.251579 7.185710 13.808741 6.091068 30 C 5.820411 5.224345 6.662943 13.694752 6.051945 31 C 4.844071 4.732860 5.331292 12.482492 5.326501 32 H 2.100660 2.150703 6.337831 9.554334 1.081679 33 H 3.230893 2.150493 6.104620 12.184571 3.146807 34 H 3.245671 4.995469 1.870688 8.083820 4.361183 35 H 5.084545 6.084248 3.317759 10.924785 6.118691 36 H 6.862829 8.894419 3.349041 7.722186 8.172633 37 H 6.827097 9.044427 4.066044 5.637505 8.043343 38 H 7.998373 10.238892 5.828089 3.490270 9.046046 39 H 6.583342 8.611413 4.881049 3.490887 7.425957 40 H 5.112967 7.166232 2.511534 5.648129 6.184442 41 H 4.070490 4.330617 4.901800 10.585478 4.386829 42 H 6.984900 5.956870 8.262009 14.806538 6.898209 43 H 6.625572 5.913546 7.425714 14.613677 6.835777 44 H 3.262950 3.967109 4.052263 10.891593 4.125073 45 H 2.528184 4.201302 2.746053 9.134566 3.763262 46 H 5.591812 6.854569 2.958826 9.579595 6.576970 47 H 6.618227 7.837110 3.472621 10.541175 7.685545 48 H 6.028577 6.809861 4.157301 11.270442 6.879822 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325133 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811378 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953196 2.505704 1.501892 2.481009 17 C 7.163183 4.732701 4.781182 3.914677 4.691752 18 C 6.620820 4.331969 4.226436 3.661897 4.345059 19 C 10.283947 8.883722 8.850378 8.888763 9.227559 20 C 7.323159 5.299766 5.225423 4.916013 5.463377 21 C 8.297306 6.323696 6.461969 6.129584 6.763481 22 C 9.169046 7.399763 7.522647 7.323796 7.871663 23 C 9.172328 7.598248 7.554881 7.514455 7.902487 24 C 8.301198 6.773177 6.532760 6.569447 6.830688 25 C 7.334540 5.583037 5.284158 5.209678 5.523115 26 C 3.186985 2.502848 1.520204 2.534762 3.001301 27 C 3.558674 3.558897 2.529422 3.631764 3.688049 28 C 4.185986 4.691687 3.804271 4.784156 4.697498 29 C 4.493374 5.048924 4.347065 5.135737 5.137933 30 C 4.198639 4.366756 3.844404 4.425713 4.665962 31 C 3.550100 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157422 6.596356 7.553061 33 H 1.080664 2.847369 3.527437 4.801004 5.821614 34 H 4.367850 2.664207 1.921353 2.471336 3.047983 35 H 4.861880 2.744816 2.170122 1.093028 2.158158 36 H 8.081402 5.685948 5.839991 4.953252 5.697588 37 H 8.536325 6.468908 6.753566 6.299205 7.052296 38 H 10.000315 8.254365 8.482528 8.257728 8.857436 39 H 8.558316 7.242862 6.880265 7.044925 7.164088 40 H 6.801310 5.117923 4.578769 4.582144 4.735605 41 H 3.866228 3.802876 2.723066 3.875150 3.838120 42 H 5.317313 6.094079 5.431388 6.189477 6.109229 43 H 4.861304 5.049465 4.694528 5.099567 5.379332 44 H 2.727156 1.090495 2.193534 2.810508 4.225312 45 H 3.309753 1.091109 2.181672 2.753611 4.188535 46 H 5.989648 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768925 4.233532 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716914 3.032128 2.500736 3.716767 1.403224 22 C 5.971891 4.410131 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451130 2.424764 25 C 4.148633 3.760449 2.481929 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201494 6.704822 27 C 4.868683 7.214053 6.515480 10.418052 7.307861 28 C 6.128997 8.515350 7.874787 11.749999 8.692422 29 C 6.577152 8.977098 8.523773 12.808449 9.494577 30 C 5.864868 8.202111 7.933818 12.641159 9.044729 31 C 4.514115 6.830390 6.574635 11.406108 7.713062 32 H 6.760690 7.930255 7.035229 8.807479 7.110789 33 H 5.676587 7.563475 7.156861 11.195687 8.010057 34 H 2.411574 4.130464 3.107317 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824472 2.746864 2.727993 4.584371 2.163250 38 H 6.862316 5.077541 4.648186 2.673236 3.408985 39 H 6.175243 5.882382 4.631241 2.673440 3.409785 40 H 3.767090 4.026926 2.681442 4.593204 2.153046 41 H 4.889044 7.109841 6.235670 9.645629 6.838938 42 H 7.644930 10.048613 9.603721 13.823507 10.567166 43 H 6.510231 8.766094 8.639193 13.541786 9.826112 44 H 3.358534 5.079293 4.952736 9.799776 6.063221 45 H 2.559669 3.873053 3.486728 8.044826 4.416082 46 H 2.756278 4.797542 4.168463 8.517326 5.049757 47 H 2.702843 4.532565 4.420773 9.432605 5.596546 48 H 3.435154 5.726782 5.396694 10.188779 6.502492 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967755 8.999350 8.948746 7.848952 6.649164 27 C 8.626411 9.519899 9.267740 8.056527 6.988395 28 C 10.012707 10.904173 10.626536 9.394504 8.353498 29 C 10.779933 11.772542 11.621582 10.443296 9.318882 30 C 10.267465 11.363467 11.376514 10.290893 9.073314 31 C 8.911968 10.034646 10.110560 9.076335 7.823790 32 H 7.870878 8.303523 8.027311 7.276921 6.788535 33 H 9.013806 9.972191 10.032686 9.142584 8.093485 34 H 5.029112 5.919983 5.767524 4.660869 3.470312 35 H 6.798027 8.064150 8.383623 7.524476 6.151318 36 H 2.940065 4.261569 5.278893 5.290527 4.290615 37 H 1.085424 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173514 8.950664 8.566804 7.304546 6.340151 42 H 11.858482 12.838619 12.658133 11.460023 10.359179 43 H 11.003508 12.152393 12.248222 11.207622 9.956462 44 H 7.008757 8.164215 8.485002 7.726918 6.498093 45 H 5.334777 6.432235 6.740320 6.042849 4.862299 46 H 6.414290 7.393185 7.255116 6.088663 4.861366 47 H 6.810867 7.960170 8.092008 7.109730 5.797919 48 H 7.817832 8.910149 8.888495 7.764001 6.487886 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505312 5.409700 6.183873 6.968694 7.043641 33 H 3.030658 3.512073 3.879360 3.860339 3.416324 34 H 3.192536 3.612398 4.998986 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102168 36 H 7.271774 8.289728 9.586770 10.019101 9.199822 37 H 8.272263 9.072987 10.446405 11.099580 10.462148 38 H 9.974968 10.538946 11.924223 12.763890 12.310526 39 H 8.074744 8.095899 9.377897 10.519141 10.509580 40 H 5.839963 6.066708 7.409623 8.421517 8.264753 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740055 3.978431 4.908931 4.961404 4.031812 45 H 3.453184 4.464925 5.683817 6.108721 5.414067 46 H 3.329986 3.685398 4.785851 5.490956 5.257438 47 H 4.009113 4.748893 5.679455 6.002245 5.433259 48 H 2.665062 3.207688 3.966855 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.360993 0.000000 33 H 2.965034 4.162949 0.000000 34 H 4.428195 4.989131 4.939235 0.000000 35 H 2.822376 7.099865 4.712149 3.477652 0.000000 36 H 7.829595 8.735629 8.487379 5.170399 5.219459 37 H 9.082722 8.330957 9.187297 5.557950 6.815583 38 H 10.966894 9.052522 10.808160 6.942223 8.936790 39 H 9.373923 7.330120 9.424452 4.961406 8.060588 40 H 7.073566 6.440821 7.518553 2.702751 5.604250 41 H 3.371261 5.056065 4.098354 3.176401 4.531535 42 H 3.392062 7.725346 4.622341 6.934254 6.071688 43 H 2.137792 7.847867 3.938381 6.552723 4.573021 44 H 2.798020 5.163448 2.683091 3.642086 2.564054 45 H 4.096695 4.614387 3.792526 2.553044 3.056120 46 H 4.259934 7.311402 6.160074 2.614717 3.063811 47 H 4.433114 8.530626 6.745527 3.861261 2.517166 48 H 3.079326 7.764580 5.621795 3.716569 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726922 2.462430 0.000000 39 H 6.304289 4.964000 4.308053 0.000000 40 H 4.757452 4.302352 4.962821 2.477660 0.000000 41 H 8.185041 8.731385 9.990719 7.242121 5.376627 42 H 11.087236 12.184101 13.834457 11.493615 9.442178 43 H 9.715362 11.115013 13.068765 11.478059 9.187950 44 H 5.965125 7.011275 8.965110 8.253663 6.074907 45 H 4.771745 5.428779 7.244230 6.627706 4.575785 46 H 5.813795 6.860505 8.424265 6.308065 3.967224 47 H 5.432616 7.011651 8.900193 7.514951 5.116649 48 H 6.732038 8.111480 9.907129 8.017530 5.634203 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958051 4.510636 0.000000 45 H 4.539417 7.164355 6.068059 1.773115 0.000000 46 H 3.523767 6.454824 6.092445 4.758595 4.400916 47 H 4.916921 6.925443 6.014079 4.910572 4.845288 48 H 3.563210 5.188127 4.585723 4.419878 4.745976 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431930536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887844137 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 640. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3606 146. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 640. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2768 367. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000002978 -0.000001823 2 9 -0.000000416 -0.000001641 -0.000000892 3 9 0.000002157 0.000002569 0.000001254 4 8 0.000000688 0.000000636 0.000000453 5 7 -0.000001979 0.000000307 0.000000562 6 7 -0.000002389 0.000001841 0.000001498 7 7 -0.000002483 0.000001803 0.000001586 8 7 0.000000400 -0.000000823 -0.000000721 9 7 0.000000140 0.000002065 0.000001252 10 6 -0.000002727 0.000002373 0.000001932 11 6 -0.000002667 0.000001558 0.000001599 12 6 -0.000001377 -0.000000483 -0.000000164 13 6 0.000000008 -0.000000167 -0.000000161 14 6 0.000000767 -0.000001327 -0.000000975 15 6 0.000002301 -0.000001163 -0.000001126 16 6 0.000000529 -0.000001686 -0.000001050 17 6 -0.000000398 -0.000002556 -0.000001572 18 6 0.000000046 -0.000001351 -0.000000850 19 6 0.000000118 0.000001459 0.000000934 20 6 0.000000035 -0.000000646 -0.000000437 21 6 -0.000000695 -0.000001027 -0.000000521 22 6 -0.000000671 -0.000000327 -0.000000103 23 6 0.000000126 0.000000745 0.000000445 24 6 0.000000823 0.000001146 0.000000595 25 6 0.000000786 0.000000458 0.000000151 26 6 0.000000404 0.000000132 -0.000000013 27 6 0.000001201 0.000001235 0.000000578 28 6 0.000001404 0.000001557 0.000000779 29 6 0.000001131 0.000000821 0.000000296 30 6 0.000000446 -0.000000271 -0.000000240 31 6 0.000000082 -0.000000608 -0.000000329 32 1 -0.000003023 0.000003067 0.000002428 33 1 -0.000002353 0.000000727 0.000000779 34 1 0.000000553 0.000000455 0.000000204 35 1 0.000000348 -0.000001992 -0.000001334 36 1 -0.000000709 -0.000003125 -0.000001865 37 1 -0.000001288 -0.000001862 -0.000000940 38 1 -0.000001230 -0.000000621 -0.000000182 39 1 0.000001395 0.000001983 0.000001009 40 1 0.000001353 0.000000728 0.000000238 41 1 0.000001446 0.000001831 0.000000890 42 1 0.000001349 0.000001086 0.000000456 43 1 0.000000143 -0.000000872 -0.000000578 44 1 -0.000001869 -0.000000992 -0.000000387 45 1 -0.000001707 -0.000000642 -0.000000139 46 1 0.000002710 -0.000000454 -0.000000741 47 1 0.000002731 -0.000001965 -0.000001700 48 1 0.000002599 -0.000001004 -0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003125 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 0.000000343 RMS 0.000000059 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= -3.37D-11 DEPred=-1.64D-11 R= 2.05D+00 Trust test= 2.05D+00 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00209 0.00285 0.00327 0.00445 0.00713 Eigenvalues --- 0.00863 0.00962 0.01417 0.01543 0.01653 Eigenvalues --- 0.01807 0.01892 0.02045 0.02064 0.02125 Eigenvalues --- 0.02136 0.02157 0.02170 0.02181 0.02185 Eigenvalues --- 0.02196 0.02205 0.02214 0.02218 0.02228 Eigenvalues --- 0.02233 0.02240 0.02246 0.02290 0.02440 Eigenvalues --- 0.02479 0.02524 0.02984 0.03274 0.04676 Eigenvalues --- 0.04748 0.04882 0.05235 0.05451 0.05555 Eigenvalues --- 0.05635 0.06027 0.06123 0.06748 0.07166 Eigenvalues --- 0.07284 0.08457 0.08502 0.09357 0.12714 Eigenvalues --- 0.15042 0.15667 0.15784 0.15917 0.15980 Eigenvalues --- 0.15998 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16017 0.16094 0.16206 0.16872 0.18520 Eigenvalues --- 0.19255 0.20480 0.21057 0.22021 0.22181 Eigenvalues --- 0.22676 0.22942 0.23376 0.23565 0.23962 Eigenvalues --- 0.24169 0.24706 0.24966 0.24988 0.25004 Eigenvalues --- 0.25180 0.25453 0.25773 0.25859 0.26686 Eigenvalues --- 0.27595 0.28528 0.29586 0.30117 0.30465 Eigenvalues --- 0.31653 0.33417 0.34400 0.34464 0.34569 Eigenvalues --- 0.34594 0.34757 0.34887 0.34961 0.35288 Eigenvalues --- 0.35360 0.35392 0.35421 0.35434 0.35458 Eigenvalues --- 0.35654 0.35908 0.35943 0.36498 0.37122 Eigenvalues --- 0.40684 0.41338 0.42088 0.42302 0.42458 Eigenvalues --- 0.42982 0.43752 0.45371 0.46115 0.46419 Eigenvalues --- 0.46730 0.46917 0.47191 0.47350 0.47710 Eigenvalues --- 0.47862 0.48309 0.49569 0.51013 0.52369 Eigenvalues --- 0.52590 0.54140 0.54546 0.56044 0.59400 Eigenvalues --- 0.64133 0.67339 1.25892 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-7.30130964D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08687346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002014 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 -0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 -0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 -0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 -0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 -0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 -0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 -0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 -0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 -0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 -0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 -0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 -0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 -0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 -0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 -0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 -0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 -0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 -0.00001 -0.00001 0.00841 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06149 D10 -0.00996 0.00000 0.00000 0.00001 0.00001 -0.00995 D11 3.13995 0.00000 0.00000 0.00000 0.00000 3.13996 D12 -3.05398 0.00000 0.00000 0.00001 0.00001 -3.05397 D13 0.09593 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 -0.00002 -0.00002 -1.55339 D15 2.59041 -0.00000 0.00000 -0.00002 -0.00002 2.59039 D16 0.54158 -0.00000 0.00000 -0.00002 -0.00002 0.54156 D17 1.48100 0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 0.00000 0.00000 -0.00001 -0.00001 -0.65842 D19 -2.70723 0.00000 0.00000 -0.00001 -0.00001 -2.70725 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00001 -0.00001 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 -0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 0.00000 0.00000 -0.00001 -0.00001 0.94593 D31 3.06815 -0.00000 0.00000 -0.00001 -0.00001 3.06814 D32 -1.10194 -0.00000 0.00000 -0.00002 -0.00002 -1.10195 D33 3.06661 0.00000 0.00000 -0.00001 -0.00001 3.06660 D34 -1.09437 0.00000 0.00000 -0.00001 -0.00001 -1.09438 D35 1.01872 -0.00000 0.00000 -0.00001 -0.00001 1.01871 D36 -1.11841 0.00000 0.00000 -0.00001 -0.00001 -1.11842 D37 1.00380 -0.00000 0.00000 -0.00001 -0.00001 1.00379 D38 3.11689 -0.00000 0.00000 -0.00001 -0.00001 3.11688 D39 -1.04089 -0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 0.00000 0.00000 -0.03433 D49 -3.13695 -0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 -0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 -0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 -0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00000 0.00000 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00000 0.00000 1.32951 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86784 0.00000 0.00000 0.00000 0.00000 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 -0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00002 0.00002 2.85479 D74 -0.28468 0.00000 0.00000 0.00002 0.00002 -0.28466 D75 -0.29985 0.00000 0.00000 0.00002 0.00002 -0.29983 D76 2.84389 0.00000 0.00000 0.00002 0.00002 2.84390 D77 3.13309 -0.00000 0.00000 0.00000 0.00000 3.13309 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00661 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 0.00000 0.00000 -0.00000 -0.00000 0.03254 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 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 0.000020 0.000004 NO Predicted change in Energy=-1.309678D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995284 7.984990 6.706998 2 9 0 -2.013256 10.796960 2.824109 3 9 0 2.464992 9.474902 0.055328 4 8 0 1.049349 8.394189 4.508633 5 7 0 1.082633 11.161255 5.094718 6 7 0 2.109820 10.877149 5.921999 7 7 0 2.698312 12.493203 4.451702 8 7 0 -0.529508 7.361458 6.476905 9 7 0 3.814725 4.262545 11.911970 10 6 0 3.050883 11.702713 5.498330 11 6 0 1.451424 12.117195 4.223887 12 6 0 -0.144338 10.404388 5.144983 13 6 0 -0.083829 9.167764 4.205476 14 6 0 -1.387560 8.322387 4.373125 15 6 0 -1.376795 7.100107 3.447922 16 6 0 -1.519749 7.874610 5.800605 17 6 0 -2.201347 7.297032 8.062446 18 6 0 -0.888212 7.035641 7.764943 19 6 0 3.015741 4.734970 11.210633 20 6 0 0.111601 6.450098 8.664307 21 6 0 -0.089920 6.416679 10.052583 22 6 0 0.857134 5.851882 10.892019 23 6 0 2.034206 5.314808 10.349165 24 6 0 2.251430 5.349830 8.964344 25 6 0 1.294782 5.913943 8.134132 26 6 0 0.063571 9.644276 2.769430 27 6 0 1.204415 9.322825 2.034218 28 6 0 1.351648 9.799480 0.739524 29 6 0 0.395573 10.598717 0.128772 30 6 0 -0.748003 10.925732 0.851694 31 6 0 -0.893007 10.448037 2.145212 32 1 0 4.024823 11.739392 5.967506 33 1 0 0.788566 12.504009 3.463079 34 1 0 0.848973 7.941039 5.352918 35 1 0 -2.242249 8.957267 4.125856 36 1 0 -2.739492 7.104871 8.980145 37 1 0 -0.985602 6.851360 10.484962 38 1 0 0.697370 5.831385 11.965101 39 1 0 3.163188 4.933170 8.548630 40 1 0 1.454075 5.936143 7.061428 41 1 0 1.973099 8.705230 2.482047 42 1 0 0.544961 10.954410 -0.884956 43 1 0 -1.528250 11.547349 0.425290 44 1 0 -0.975340 11.056841 4.874946 45 1 0 -0.275461 10.079374 6.178274 46 1 0 -0.498779 6.482917 3.651681 47 1 0 -2.274106 6.495437 3.601928 48 1 0 -1.346562 7.413056 2.401009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893708 0.000000 3 F 8.733795 5.428508 0.000000 4 O 4.621614 4.241519 4.796239 0.000000 5 N 5.414565 3.856541 5.490915 2.828650 0.000000 6 N 5.919704 5.157820 6.042373 3.047506 1.349156 7 N 7.604432 5.265470 5.337854 4.418624 2.190427 8 N 2.553779 5.229446 7.393939 2.726430 4.352918 9 N 9.344761 12.619555 13.021920 8.917802 10.076282 10 C 7.199895 5.798047 5.910388 3.991488 2.080886 11 C 6.558519 3.963131 5.038444 3.755465 1.344684 12 C 4.052317 3.005565 5.794578 2.422959 1.442510 13 C 4.016608 2.878393 4.880016 1.405139 2.474952 14 C 2.854046 2.985709 5.900323 2.441730 3.831674 15 C 3.744876 3.802755 5.648776 2.947190 5.025300 16 C 1.735204 4.200382 7.172678 2.922229 4.251201 17 C 1.714895 6.302781 9.520072 4.939673 5.875726 18 C 2.541705 6.310712 8.753978 4.025339 5.294811 19 C 8.183996 11.505317 12.133059 7.885010 9.079563 20 C 3.979910 7.584071 9.423503 4.682786 5.989980 21 C 4.700392 8.668155 10.762221 5.995320 6.961775 22 C 6.075004 9.888584 11.538863 6.873710 7.864413 23 C 6.759513 10.151965 11.111032 6.675652 7.918058 24 C 6.290285 9.249933 9.820000 5.528696 7.079036 25 C 4.972989 7.936203 8.906003 4.399557 6.067728 26 C 5.254928 2.375896 3.627928 2.357818 2.957478 27 C 6.423562 3.626350 2.351210 2.647477 3.572298 28 C 7.602561 4.082040 1.346480 4.033907 4.571052 29 C 7.848728 3.620304 2.356024 4.946772 5.044712 30 C 6.926964 2.346886 3.614200 4.797124 4.627089 31 C 5.594288 1.355584 4.073177 3.684671 3.620969 32 H 7.995267 6.872228 6.520340 4.708730 3.122896 33 H 6.727709 3.342530 4.857846 4.248743 2.133473 34 H 4.076000 4.769016 5.747062 0.978935 3.238989 35 H 2.859140 2.265271 6.244619 3.361279 4.105009 36 H 2.450967 7.214965 10.599815 6.001007 6.794074 37 H 4.426845 8.678278 11.294549 6.499066 7.204688 38 H 6.776530 10.749985 12.579444 7.892451 8.703914 39 H 7.115616 9.692768 9.656655 5.724381 7.419384 40 H 4.911231 7.321530 7.913925 3.566868 5.595329 41 H 6.561538 4.514795 2.592937 2.248802 3.694731 42 H 8.887550 4.508484 2.599922 5.991655 6.007360 43 H 7.369019 2.559814 4.514188 5.767160 5.363705 44 H 4.107658 2.313167 6.129204 3.365007 2.072307 45 H 3.473246 3.845164 6.735424 2.717108 2.046700 46 H 4.221815 4.646449 5.538020 2.604617 5.144907 47 H 3.518569 4.379058 6.626811 3.933538 5.938516 48 H 4.646174 3.474810 4.927613 3.338426 5.215942 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431033 6.391797 0.000000 9 N 9.085122 11.164484 7.616794 0.000000 10 C 1.321610 1.358164 5.711682 9.852631 0.000000 11 C 2.203357 1.322124 5.622919 11.242212 2.086688 12 C 2.430738 3.595059 3.343919 9.959344 3.466979 13 C 3.268110 4.342750 2.936113 9.932268 4.233658 14 C 4.599727 5.839198 2.466887 10.018996 5.691438 15 C 5.704698 6.833707 3.156096 10.326846 6.707644 16 C 4.712086 6.398670 1.304333 8.879888 5.969625 17 C 5.998742 8.002769 2.305024 7.760159 7.319196 18 C 5.209781 7.322957 1.376178 6.856057 6.514259 19 C 8.155778 10.294372 6.471121 1.163372 9.010055 20 C 5.577805 7.807447 2.454857 5.389419 6.800938 21 C 6.465011 8.721711 3.724421 4.831549 7.651668 22 C 7.177996 9.432643 4.867732 3.509079 8.254492 23 C 7.109511 9.313992 5.075017 2.592271 8.085144 24 C 6.310877 8.461171 4.238822 3.509214 7.280900 25 C 5.494655 7.669214 2.858274 4.832110 6.598576 26 C 3.955478 4.229454 4.394130 11.252566 4.539614 27 C 4.283751 4.257612 5.156638 11.401321 4.590576 28 C 5.347359 4.780159 6.511547 12.710151 5.399623 29 C 6.047946 5.251610 7.185709 13.808745 6.091111 30 C 5.820439 5.224377 6.662942 13.694753 6.051980 31 C 4.844092 4.732882 5.331291 12.482492 5.326526 32 H 2.100660 2.150703 6.337801 9.554268 1.081679 33 H 3.230893 2.150493 6.104613 12.184544 3.146808 34 H 3.245663 4.995442 1.870687 8.083821 4.361163 35 H 5.084543 6.084255 3.317759 10.924785 6.118693 36 H 6.862810 8.894416 3.349041 7.722187 8.172615 37 H 6.827096 9.044437 4.066047 5.637504 8.043341 38 H 7.998364 10.238884 5.828091 3.490270 9.046030 39 H 6.583287 8.611332 4.881048 3.490887 7.425878 40 H 5.112909 7.166158 2.511531 5.648129 6.184367 41 H 4.070528 4.330614 4.901801 10.585484 4.386854 42 H 6.984940 5.956905 8.262008 14.806543 6.898256 43 H 6.625597 5.913583 7.425713 14.613678 6.835813 44 H 3.262947 3.967114 4.052271 10.891597 4.125074 45 H 2.528178 4.201302 2.746050 9.134571 3.763259 46 H 5.591816 6.854558 2.958830 9.579601 6.576966 47 H 6.618227 7.837107 3.472623 10.541180 7.685543 48 H 6.028589 6.809863 4.157303 11.270447 6.879831 11 12 13 14 15 11 C 0.000000 12 C 2.515668 0.000000 13 C 3.325129 1.554211 0.000000 14 C 4.741589 2.544817 1.562845 0.000000 15 C 5.811378 3.913724 2.553596 1.532998 0.000000 16 C 5.414189 2.953197 2.505704 1.501892 2.481009 17 C 7.163186 4.732709 4.781186 3.914677 4.691748 18 C 6.620813 4.331973 4.226438 3.661897 4.345059 19 C 10.283917 8.883722 8.850379 8.888765 9.227563 20 C 7.323144 5.299769 5.225425 4.916014 5.463378 21 C 8.297308 6.323711 6.461978 6.129587 6.763480 22 C 9.169040 7.399775 7.522654 7.323798 7.871663 23 C 9.172302 7.598248 7.554882 7.514457 7.902491 24 C 8.301154 6.773166 6.532754 6.569447 6.830695 25 C 7.334499 5.583025 5.284151 5.209677 5.523122 26 C 3.186991 2.502848 1.520204 2.534760 3.001300 27 C 3.558675 3.558900 2.529422 3.631761 3.688045 28 C 4.185994 4.691690 3.804272 4.784153 4.697492 29 C 4.493391 5.048925 4.347065 5.135734 5.137929 30 C 4.198661 4.366755 3.844404 4.425711 4.665960 31 C 3.550118 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454288 5.157425 6.596352 7.553061 33 H 1.080664 2.847371 3.527429 4.801007 5.821612 34 H 4.367829 2.664205 1.921353 2.471336 3.047986 35 H 4.861890 2.744815 2.170121 1.093028 2.158158 36 H 8.081408 5.685957 5.839995 4.953252 5.697583 37 H 8.536344 6.468934 6.753581 6.299210 7.052293 38 H 10.000320 8.254383 8.482539 8.257732 8.857435 39 H 8.558256 7.242842 6.880253 7.044923 7.164097 40 H 6.801253 5.117899 4.578753 4.582141 4.735616 41 H 3.866220 3.802881 2.723068 3.875148 3.838115 42 H 5.317332 6.094081 5.431388 6.189474 6.109225 43 H 4.861329 5.049463 4.694527 5.099566 5.379331 44 H 2.727162 1.090495 2.193535 2.810514 4.225317 45 H 3.309754 1.091108 2.181671 2.753604 4.188531 46 H 5.989641 4.211118 2.772594 2.166578 1.092407 47 H 6.772781 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233533 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217349 5.715420 10.201496 6.704823 27 C 4.868682 7.214054 6.515481 10.418057 7.307864 28 C 6.128996 8.515351 7.874788 11.750004 8.692425 29 C 6.577150 8.977099 8.523773 12.808452 9.494579 30 C 5.864867 8.202111 7.933819 12.641160 9.044730 31 C 4.514114 6.830391 6.574636 11.406108 7.713063 32 H 6.760671 7.930228 7.035195 8.807415 7.110743 33 H 5.676591 7.563489 7.156861 11.195663 8.010049 34 H 2.411573 4.130464 3.107317 7.020441 3.705660 35 H 2.121070 4.272563 4.332322 9.781019 5.694211 36 H 3.491382 1.081063 2.215569 6.611673 2.942314 37 H 4.824474 2.746860 2.727994 4.584370 2.163250 38 H 6.862317 5.077538 4.648186 2.673236 3.408985 39 H 6.175242 5.882384 4.631241 2.673441 3.409786 40 H 3.767089 4.026930 2.681443 4.593204 2.153046 41 H 4.889044 7.109843 6.235673 9.645635 6.838942 42 H 7.644928 10.048613 9.603722 13.823511 10.567168 43 H 6.510230 8.766094 8.639193 13.541787 9.826112 44 H 3.358545 5.079312 4.952749 9.799781 6.063231 45 H 2.559663 3.873057 3.486731 8.044831 4.416086 46 H 2.756278 4.797538 4.168464 8.517331 5.049759 47 H 2.702842 4.532557 4.420771 9.432609 5.596546 48 H 3.435154 5.726779 5.396695 10.188784 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967764 8.999358 8.948747 7.848946 6.649158 27 C 8.626422 9.519909 9.267744 8.056523 6.988389 28 C 10.012718 10.904184 10.626540 9.394501 8.353494 29 C 10.779943 11.772551 11.621585 10.443292 9.318877 30 C 10.267473 11.363474 11.376516 10.290888 9.073308 31 C 8.911975 10.034652 10.110561 9.076329 7.823783 32 H 7.870847 8.303484 8.027251 7.276844 6.788464 33 H 9.013816 9.972193 10.032666 9.142546 8.093451 34 H 5.029119 5.919990 5.767525 4.660863 3.470305 35 H 6.798029 8.064152 8.383624 7.524475 6.151316 36 H 2.940062 4.261568 5.278895 5.290531 4.290620 37 H 1.085424 2.135492 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173525 8.950675 8.566810 7.304543 6.340146 42 H 11.858491 12.838628 12.658136 11.460019 10.359174 43 H 11.003515 12.152399 12.248222 11.207616 9.956456 44 H 7.008780 8.164234 8.485009 7.726914 6.498088 45 H 5.334794 6.432251 6.740325 6.042843 4.862290 46 H 6.414289 7.393186 7.255121 6.088672 4.861375 47 H 6.810861 7.960167 8.092011 7.109739 5.797928 48 H 7.817832 8.910151 8.888499 7.764007 6.487892 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505335 5.409736 6.183924 6.968745 7.043681 33 H 3.030650 3.512052 3.879342 3.860335 3.416334 34 H 3.192536 3.612401 4.998989 5.878820 5.632029 35 H 2.762007 4.048219 5.009258 5.062523 4.102166 36 H 7.271776 8.289730 9.586771 10.019102 9.199822 37 H 8.272278 9.073003 10.446421 11.099595 10.462162 38 H 9.974980 10.538960 11.924238 12.763903 12.310537 39 H 8.074733 8.095889 9.377888 10.519131 10.509569 40 H 5.839949 6.066694 7.409610 8.421504 8.264741 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383432 2.165392 1.084902 44 H 2.740050 3.978427 4.908926 4.961396 4.031803 45 H 3.453183 4.464930 5.683822 6.108722 5.414063 46 H 3.329984 3.685394 4.785846 5.490952 5.257437 47 H 4.009111 4.748888 5.679449 6.002241 5.433257 48 H 2.665061 3.207683 3.966849 4.283285 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361020 0.000000 33 H 2.965044 4.162949 0.000000 34 H 4.428195 4.989111 4.939214 0.000000 35 H 2.822374 7.099865 4.712164 3.477651 0.000000 36 H 7.829596 8.735602 8.487397 5.170400 5.219458 37 H 9.082735 8.330944 9.187325 5.557962 6.815588 38 H 10.966904 9.052494 10.808173 6.942232 8.936793 39 H 9.373912 7.330026 9.424397 4.961395 8.060586 40 H 7.073553 6.440738 7.518502 2.702732 5.604247 41 H 3.371261 5.056098 4.098325 3.176405 4.531533 42 H 3.392062 7.725403 4.622338 6.934255 6.071685 43 H 2.137792 7.847908 3.938401 6.552723 4.573019 44 H 2.798011 5.163448 2.683100 3.642087 2.564060 45 H 4.096689 4.614382 3.792531 2.553046 3.056109 46 H 4.259934 7.311398 6.160063 2.614721 3.063811 47 H 4.433113 8.530622 6.745530 3.861263 2.517166 48 H 3.079326 7.764590 5.621794 3.716572 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324838 0.000000 38 H 4.726918 2.462429 0.000000 39 H 6.304294 4.964000 4.308053 0.000000 40 H 4.757458 4.302352 4.962821 2.477659 0.000000 41 H 8.185044 8.731403 9.990735 7.242111 5.376611 42 H 11.087236 12.184116 13.834471 11.493606 9.442166 43 H 9.715362 11.115025 13.068775 11.478049 9.187939 44 H 5.965145 7.011309 8.965135 8.253649 6.074891 45 H 4.771751 5.428806 7.244252 6.627693 4.575764 46 H 5.813790 6.860502 8.424265 6.308077 3.967238 47 H 5.432607 7.011639 8.900186 7.514965 5.116667 48 H 6.732033 8.111479 9.907129 8.017538 5.634212 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958043 4.510626 0.000000 45 H 4.539426 7.164356 6.068052 1.773115 0.000000 46 H 3.523762 6.454820 6.092444 4.758600 4.400915 47 H 4.916916 6.925438 6.014078 4.910578 4.845281 48 H 3.563205 5.188122 4.585723 4.419880 4.745971 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326837 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8430869908 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7886783960 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1496. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 3037 2934. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1496. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2390 71. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000242 -0.000003065 -0.000001876 2 9 -0.000000516 -0.000001632 -0.000001068 3 9 0.000002193 0.000002579 0.000001230 4 8 0.000000590 0.000000829 0.000000158 5 7 -0.000002277 0.000001373 0.000000971 6 7 -0.000001930 0.000001068 0.000001083 7 7 -0.000003163 0.000002572 0.000002045 8 7 0.000000287 -0.000000852 -0.000000648 9 7 0.000000098 0.000002080 0.000001238 10 6 -0.000002745 0.000002112 0.000002027 11 6 -0.000002204 0.000000514 0.000000684 12 6 -0.000001513 -0.000000456 0.000000080 13 6 0.000000236 -0.000000008 -0.000000234 14 6 0.000000693 -0.000001372 -0.000000896 15 6 0.000002347 -0.000001043 -0.000001008 16 6 0.000000455 -0.000001720 -0.000001156 17 6 -0.000000412 -0.000002445 -0.000001614 18 6 0.000000096 -0.000001431 -0.000000818 19 6 0.000000249 0.000001402 0.000000975 20 6 0.000000045 -0.000000645 -0.000000351 21 6 -0.000000707 -0.000000974 -0.000000669 22 6 -0.000000496 -0.000000397 -0.000000128 23 6 -0.000000069 0.000000826 0.000000513 24 6 0.000000788 0.000001140 0.000000568 25 6 0.000000756 0.000000423 0.000000163 26 6 0.000000557 0.000000147 0.000000114 27 6 0.000001224 0.000001218 0.000000550 28 6 0.000001291 0.000001543 0.000000902 29 6 0.000001152 0.000000819 0.000000281 30 6 0.000000505 -0.000000283 -0.000000261 31 6 0.000000054 -0.000000529 -0.000000337 32 1 -0.000002984 0.000003122 0.000002461 33 1 -0.000002282 0.000000659 0.000000865 34 1 0.000000616 0.000000339 0.000000315 35 1 0.000000327 -0.000002014 -0.000001328 36 1 -0.000000636 -0.000003132 -0.000001832 37 1 -0.000001295 -0.000001822 -0.000000951 38 1 -0.000001206 -0.000000611 -0.000000191 39 1 0.000001387 0.000001961 0.000001037 40 1 0.000001322 0.000000736 0.000000221 41 1 0.000001459 0.000001807 0.000000921 42 1 0.000001341 0.000001079 0.000000484 43 1 0.000000126 -0.000000873 -0.000000577 44 1 -0.000001841 -0.000001046 -0.000000369 45 1 -0.000001707 -0.000000547 -0.000000045 46 1 0.000002715 -0.000000462 -0.000000750 47 1 0.000002714 -0.000001996 -0.000001711 48 1 0.000002603 -0.000000993 -0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003163 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 0.000000350 RMS 0.000000069 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 DE= 2.96D-11 DEPred=-1.31D-11 R=-2.26D+00 Trust test=-2.26D+00 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00227 0.00289 0.00338 0.00452 0.00680 Eigenvalues --- 0.00870 0.00965 0.01440 0.01542 0.01652 Eigenvalues --- 0.01807 0.01892 0.02044 0.02064 0.02125 Eigenvalues --- 0.02136 0.02155 0.02170 0.02179 0.02185 Eigenvalues --- 0.02196 0.02205 0.02213 0.02218 0.02227 Eigenvalues --- 0.02232 0.02241 0.02245 0.02289 0.02429 Eigenvalues --- 0.02479 0.02518 0.03129 0.03314 0.04681 Eigenvalues --- 0.04745 0.04890 0.05229 0.05446 0.05547 Eigenvalues --- 0.05635 0.06018 0.06117 0.06734 0.07164 Eigenvalues --- 0.07267 0.08454 0.08497 0.09355 0.12682 Eigenvalues --- 0.14826 0.15681 0.15754 0.15911 0.15980 Eigenvalues --- 0.15998 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16017 0.16095 0.16191 0.16828 0.18486 Eigenvalues --- 0.19164 0.20498 0.21008 0.22014 0.22111 Eigenvalues --- 0.22624 0.22945 0.23382 0.23596 0.23958 Eigenvalues --- 0.24165 0.24713 0.24963 0.24983 0.24998 Eigenvalues --- 0.25178 0.25417 0.25782 0.25894 0.26675 Eigenvalues --- 0.27860 0.28485 0.29584 0.30126 0.30456 Eigenvalues --- 0.31609 0.33427 0.34393 0.34458 0.34547 Eigenvalues --- 0.34595 0.34766 0.34881 0.34960 0.35288 Eigenvalues --- 0.35359 0.35392 0.35417 0.35434 0.35458 Eigenvalues --- 0.35654 0.35909 0.35937 0.36504 0.37112 Eigenvalues --- 0.40638 0.41319 0.42070 0.42304 0.42450 Eigenvalues --- 0.43028 0.43744 0.45371 0.46112 0.46399 Eigenvalues --- 0.46703 0.46940 0.47150 0.47339 0.47684 Eigenvalues --- 0.47869 0.48265 0.49572 0.50919 0.52333 Eigenvalues --- 0.52587 0.54158 0.54574 0.56047 0.59424 Eigenvalues --- 0.63960 0.67261 1.25871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-8.72092409D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27453202D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002001 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 -0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 -0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 -0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89004 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 -0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 -0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 -0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 -0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00841 0.00000 0.00000 0.00001 0.00001 0.00842 D9 3.06149 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00001 -0.00001 -0.00996 D11 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00001 -0.00001 -3.05398 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09593 D14 -1.55339 0.00000 0.00000 0.00002 0.00002 -1.55338 D15 2.59039 0.00000 0.00000 0.00002 0.00002 2.59041 D16 0.54156 0.00000 0.00000 0.00002 0.00002 0.54158 D17 1.48099 -0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65842 -0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70725 -0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00001 0.00001 0.00660 D25 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94593 -0.00000 0.00000 0.00001 0.00001 0.94595 D31 3.06814 0.00000 0.00000 0.00001 0.00001 3.06815 D32 -1.10195 0.00000 0.00000 0.00002 0.00002 -1.10194 D33 3.06660 -0.00000 0.00000 0.00001 0.00001 3.06661 D34 -1.09438 -0.00000 0.00000 0.00001 0.00001 -1.09437 D35 1.01871 0.00000 0.00000 0.00001 0.00001 1.01872 D36 -1.11842 -0.00000 0.00000 0.00001 0.00001 -1.11841 D37 1.00379 0.00000 0.00000 0.00001 0.00001 1.00380 D38 3.11688 0.00000 0.00000 0.00001 0.00001 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 -0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03433 -0.00000 0.00000 -0.00001 -0.00001 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14163 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 -0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 -0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 0.00000 0.00000 -0.00000 -0.00000 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32951 -0.00000 0.00000 -0.00000 -0.00000 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 0.00000 0.00000 -0.00000 -0.00000 -2.86784 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28468 D75 -0.29983 -0.00000 0.00000 -0.00002 -0.00002 -0.29985 D76 2.84390 -0.00000 0.00000 -0.00002 -0.00002 2.84389 D77 3.13309 0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 -0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 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=-1.470316D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995283 7.984995 6.707002 2 9 0 -2.013256 10.796953 2.824105 3 9 0 2.465011 9.474913 0.055345 4 8 0 1.049351 8.394185 4.508636 5 7 0 1.082626 11.161261 5.094711 6 7 0 2.109831 10.877154 5.921969 7 7 0 2.698280 12.493235 4.451685 8 7 0 -0.529509 7.361451 6.476906 9 7 0 3.814718 4.262527 11.911967 10 6 0 3.050878 11.702734 5.498296 11 6 0 1.451394 12.117213 4.223883 12 6 0 -0.144338 10.404384 5.144988 13 6 0 -0.083827 9.167761 4.205480 14 6 0 -1.387559 8.322383 4.373126 15 6 0 -1.376791 7.100104 3.447924 16 6 0 -1.519750 7.874606 5.800607 17 6 0 -2.201345 7.297038 8.062451 18 6 0 -0.888213 7.035640 7.764945 19 6 0 3.015735 4.734955 11.210631 20 6 0 0.111599 6.450094 8.664308 21 6 0 -0.089910 6.416696 10.052586 22 6 0 0.857143 5.851896 10.892021 23 6 0 2.034201 5.314797 10.349164 24 6 0 2.251414 5.349797 8.964341 25 6 0 1.294768 5.913915 8.134130 26 6 0 0.063576 9.644275 2.769435 27 6 0 1.204424 9.322828 2.034229 28 6 0 1.351663 9.799486 0.739536 29 6 0 0.395587 10.598721 0.128780 30 6 0 -0.747993 10.925731 0.851696 31 6 0 -0.893002 10.448033 2.145214 32 1 0 4.024825 11.739418 5.967456 33 1 0 0.788519 12.504029 3.463091 34 1 0 0.848974 7.941033 5.352920 35 1 0 -2.242248 8.957263 4.125856 36 1 0 -2.739489 7.104881 8.980152 37 1 0 -0.985582 6.851397 10.484967 38 1 0 0.697388 5.831416 11.965106 39 1 0 3.163162 4.933118 8.548625 40 1 0 1.454051 5.936099 7.061424 41 1 0 1.973109 8.705235 2.482060 42 1 0 0.544980 10.954415 -0.884946 43 1 0 -1.528241 11.547346 0.425290 44 1 0 -0.975347 11.056830 4.874957 45 1 0 -0.275450 10.079370 6.178281 46 1 0 -0.498775 6.482914 3.651684 47 1 0 -2.274101 6.495433 3.601926 48 1 0 -1.346555 7.413053 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893707 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621613 4.241521 4.796236 0.000000 5 N 5.414563 3.856535 5.490899 2.828657 0.000000 6 N 5.919716 5.157813 6.042327 3.047501 1.349156 7 N 7.604428 5.265449 5.337836 4.418645 2.190427 8 N 2.553779 5.229449 7.393938 2.726431 4.352931 9 N 9.344761 12.619558 13.021912 8.917801 10.076302 10 C 7.199903 5.798033 5.910342 3.991495 2.080886 11 C 6.558509 3.963113 5.038440 3.755484 1.344683 12 C 4.052309 3.005572 5.794574 2.422960 1.442510 13 C 4.016605 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985709 5.900327 2.441730 3.831674 15 C 3.744881 3.802753 5.648783 2.947188 5.025300 16 C 1.735204 4.200383 7.172680 2.922230 4.251206 17 C 1.714895 6.302781 9.520072 4.939671 5.875727 18 C 2.541705 6.310713 8.753976 4.025337 5.294819 19 C 8.183995 11.505320 12.133051 7.885009 9.079582 20 C 3.979910 7.584073 9.423499 4.682785 5.989993 21 C 4.700392 8.668151 10.762209 5.995311 6.961772 22 C 6.075005 9.888582 11.538850 6.873702 7.864415 23 C 6.759513 10.151968 11.111025 6.675652 7.918075 24 C 6.290284 9.249941 9.820001 5.528703 7.079069 25 C 4.972987 7.936211 8.906007 4.399565 6.067761 26 C 5.254927 2.375897 3.627928 2.357817 2.957469 27 C 6.423562 3.626350 2.351210 2.647474 3.572285 28 C 7.602563 4.082040 1.346480 4.033904 4.571035 29 C 7.848730 3.620304 2.356024 4.946769 5.044694 30 C 6.926964 2.346885 3.614200 4.797122 4.627074 31 C 5.594287 1.355584 4.073177 3.684670 3.620957 32 H 7.995282 6.872213 6.520281 4.708735 3.122896 33 H 6.727688 3.342508 4.857871 4.248767 2.133473 34 H 4.076000 4.769020 5.747058 0.978935 3.239003 35 H 2.859139 2.265271 6.244623 3.361279 4.105007 36 H 2.450968 7.214965 10.599814 6.001005 6.794074 37 H 4.426846 8.678268 11.294532 6.499052 7.204671 38 H 6.776532 10.749979 12.579427 7.892439 8.703907 39 H 7.115614 9.692780 9.656662 5.724394 7.419429 40 H 4.911228 7.321543 7.913936 3.566888 5.595376 41 H 6.561538 4.514796 2.592937 2.248798 3.694721 42 H 8.887552 4.508484 2.599922 5.991653 6.007341 43 H 7.369020 2.559813 4.514188 5.767158 5.363691 44 H 4.107639 2.313176 6.129208 3.365007 2.072306 45 H 3.473247 3.845177 6.735417 2.717105 2.046701 46 H 4.221820 4.646447 5.538027 2.604614 5.144909 47 H 3.518578 4.379055 6.626819 3.933537 5.938517 48 H 4.646179 3.474806 4.927621 3.338423 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431054 6.391819 0.000000 9 N 9.085153 11.164533 7.616793 0.000000 10 C 1.321610 1.358164 5.711706 9.852681 0.000000 11 C 2.203357 1.322123 5.622932 11.242243 2.086688 12 C 2.430738 3.595058 3.343920 9.959344 3.466979 13 C 3.268102 4.342754 2.936113 9.932266 4.233655 14 C 4.599728 5.839200 2.466886 10.018994 5.691441 15 C 5.704694 6.833710 3.156093 10.326841 6.707643 16 C 4.712099 6.398679 1.304333 8.879887 5.969639 17 C 5.998760 8.002775 2.305024 7.760158 7.319214 18 C 5.209803 7.322975 1.376178 6.856057 6.514284 19 C 8.155809 10.294418 6.471120 1.163372 9.010103 20 C 5.577832 7.807475 2.454856 5.389419 6.800972 21 C 6.465024 8.721721 3.724419 4.831549 7.651686 22 C 7.178012 9.432662 4.867731 3.509079 8.254518 23 C 7.109542 9.314034 5.075016 2.592271 8.085190 24 C 6.310922 8.461232 4.238822 3.509214 7.280963 25 C 5.494700 7.669270 2.858276 4.832110 6.598635 26 C 3.955455 4.229445 4.394130 11.252564 4.539593 27 C 4.283715 4.257602 5.156638 11.401316 4.590545 28 C 5.347318 4.780138 6.511547 12.710145 5.399582 29 C 6.047908 5.251579 7.185710 13.808740 6.091068 30 C 5.820411 5.224346 6.662943 13.694752 6.051945 31 C 4.844072 4.732860 5.331292 12.482492 5.326502 32 H 2.100660 2.150703 6.337831 9.554332 1.081679 33 H 3.230893 2.150493 6.104620 12.184570 3.146807 34 H 3.245671 4.995468 1.870688 8.083820 4.361183 35 H 5.084545 6.084248 3.317759 10.924785 6.118691 36 H 6.862829 8.894419 3.349041 7.722186 8.172632 37 H 6.827096 9.044427 4.066044 5.637505 8.043343 38 H 7.998373 10.238891 5.828089 3.490270 9.046045 39 H 6.583342 8.611411 4.881049 3.490887 7.425956 40 H 5.112966 7.166231 2.511534 5.648129 6.184440 41 H 4.070491 4.330616 4.901800 10.585477 4.386828 42 H 6.984900 5.956870 8.262009 14.806538 6.898209 43 H 6.625572 5.913547 7.425715 14.613677 6.835778 44 H 3.262950 3.967109 4.052264 10.891593 4.125073 45 H 2.528185 4.201302 2.746053 9.134567 3.763262 46 H 5.591812 6.854569 2.958826 9.579594 6.576969 47 H 6.618227 7.837110 3.472621 10.541175 7.685545 48 H 6.028577 6.809860 4.157301 11.270442 6.879822 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325133 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811379 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953196 2.505704 1.501892 2.481009 17 C 7.163183 4.732701 4.781182 3.914677 4.691752 18 C 6.620820 4.331969 4.226436 3.661897 4.345059 19 C 10.283946 8.883722 8.850378 8.888763 9.227559 20 C 7.323159 5.299766 5.225423 4.916013 5.463377 21 C 8.297306 6.323696 6.461969 6.129584 6.763481 22 C 9.169046 7.399764 7.522647 7.323796 7.871662 23 C 9.172327 7.598248 7.554881 7.514455 7.902487 24 C 8.301198 6.773177 6.532759 6.569447 6.830688 25 C 7.334540 5.583038 5.284158 5.209678 5.523115 26 C 3.186986 2.502848 1.520204 2.534762 3.001301 27 C 3.558675 3.558897 2.529421 3.631764 3.688049 28 C 4.185986 4.691687 3.804271 4.784156 4.697498 29 C 4.493375 5.048923 4.347064 5.135737 5.137933 30 C 4.198640 4.366756 3.844404 4.425713 4.665962 31 C 3.550101 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157422 6.596356 7.553061 33 H 1.080664 2.847369 3.527438 4.801005 5.821615 34 H 4.367850 2.664208 1.921353 2.471336 3.047983 35 H 4.861881 2.744816 2.170122 1.093028 2.158158 36 H 8.081402 5.685948 5.839991 4.953252 5.697588 37 H 8.536325 6.468909 6.753566 6.299205 7.052296 38 H 10.000315 8.254365 8.482528 8.257728 8.857436 39 H 8.558315 7.242862 6.880265 7.044925 7.164087 40 H 6.801309 5.117923 4.578768 4.582144 4.735605 41 H 3.866228 3.802876 2.723066 3.875150 3.838120 42 H 5.317314 6.094079 5.431388 6.189477 6.109229 43 H 4.861304 5.049465 4.694528 5.099567 5.379332 44 H 2.727156 1.090495 2.193534 2.810508 4.225312 45 H 3.309753 1.091109 2.181672 2.753611 4.188535 46 H 5.989649 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768925 4.233532 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716914 3.032128 2.500736 3.716767 1.403224 22 C 5.971891 4.410131 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451130 2.424764 25 C 4.148633 3.760449 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201494 6.704822 27 C 4.868683 7.214053 6.515479 10.418052 7.307861 28 C 6.128997 8.515350 7.874786 11.749998 8.692422 29 C 6.577152 8.977098 8.523773 12.808448 9.494577 30 C 5.864868 8.202111 7.933818 12.641159 9.044729 31 C 4.514115 6.830390 6.574635 11.406107 7.713062 32 H 6.760689 7.930254 7.035228 8.807478 7.110787 33 H 5.676587 7.563475 7.156861 11.195686 8.010057 34 H 2.411574 4.130464 3.107316 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824472 2.746864 2.727993 4.584371 2.163250 38 H 6.862316 5.077541 4.648186 2.673236 3.408985 39 H 6.175243 5.882382 4.631241 2.673440 3.409785 40 H 3.767089 4.026926 2.681442 4.593204 2.153046 41 H 4.889044 7.109841 6.235670 9.645628 6.838938 42 H 7.644930 10.048613 9.603721 13.823506 10.567166 43 H 6.510232 8.766094 8.639193 13.541786 9.826112 44 H 3.358534 5.079294 4.952736 9.799777 6.063221 45 H 2.559669 3.873053 3.486729 8.044826 4.416083 46 H 2.756278 4.797542 4.168463 8.517325 5.049756 47 H 2.702843 4.532565 4.420773 9.432605 5.596546 48 H 3.435154 5.726782 5.396694 10.188778 6.502492 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967755 8.999350 8.948745 7.848951 6.649164 27 C 8.626411 9.519899 9.267740 8.056526 6.988394 28 C 10.012707 10.904173 10.626535 9.394503 8.353498 29 C 10.779933 11.772542 11.621581 10.443295 9.318882 30 C 10.267465 11.363467 11.376514 10.290893 9.073313 31 C 8.911968 10.034646 10.110560 9.076335 7.823790 32 H 7.870877 8.303522 8.027310 7.276920 6.788533 33 H 9.013806 9.972191 10.032686 9.142584 8.093485 34 H 5.029112 5.919983 5.767523 4.660868 3.470312 35 H 6.798027 8.064150 8.383623 7.524476 6.151318 36 H 2.940065 4.261570 5.278893 5.290527 4.290615 37 H 1.085424 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173513 8.950663 8.566804 7.304545 6.340151 42 H 11.858482 12.838618 12.658132 11.460022 10.359178 43 H 11.003508 12.152394 12.248222 11.207622 9.956462 44 H 7.008758 8.164216 8.485003 7.726919 6.498093 45 H 5.334777 6.432236 6.740320 6.042850 4.862299 46 H 6.414289 7.393185 7.255116 6.088663 4.861366 47 H 6.810866 7.960170 8.092007 7.109729 5.797918 48 H 7.817832 8.910149 8.888494 7.764001 6.487886 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505312 5.409699 6.183873 6.968693 7.043641 33 H 3.030659 3.512074 3.879361 3.860340 3.416326 34 H 3.192536 3.612398 4.998986 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062527 4.102168 36 H 7.271774 8.289728 9.586770 10.019102 9.199822 37 H 8.272263 9.072986 10.446405 11.099580 10.462148 38 H 9.974968 10.538946 11.924222 12.763890 12.310526 39 H 8.074743 8.095898 9.377896 10.519140 10.509579 40 H 5.839963 6.066708 7.409623 8.421516 8.264753 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740054 3.978430 4.908931 4.961403 4.031811 45 H 3.453184 4.464925 5.683817 6.108721 5.414067 46 H 3.329986 3.685398 4.785851 5.490956 5.257438 47 H 4.009113 4.748893 5.679455 6.002246 5.433260 48 H 2.665062 3.207688 3.966855 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.360993 0.000000 33 H 2.965035 4.162949 0.000000 34 H 4.428195 4.989130 4.939236 0.000000 35 H 2.822376 7.099865 4.712150 3.477652 0.000000 36 H 7.829595 8.735629 8.487379 5.170398 5.219459 37 H 9.082722 8.330956 9.187297 5.557950 6.815583 38 H 10.966895 9.052521 10.808160 6.942223 8.936790 39 H 9.373923 7.330118 9.424451 4.961406 8.060588 40 H 7.073565 6.440819 7.518553 2.702750 5.604250 41 H 3.371261 5.056064 4.098354 3.176401 4.531535 42 H 3.392062 7.725346 4.622342 6.934253 6.071688 43 H 2.137792 7.847868 3.938382 6.552723 4.573022 44 H 2.798019 5.163448 2.683090 3.642086 2.564054 45 H 4.096695 4.614387 3.792526 2.553045 3.056120 46 H 4.259934 7.311401 6.160075 2.614716 3.063811 47 H 4.433114 8.530626 6.745528 3.861261 2.517166 48 H 3.079326 7.764579 5.621796 3.716568 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726922 2.462430 0.000000 39 H 6.304289 4.964000 4.308053 0.000000 40 H 4.757452 4.302352 4.962821 2.477660 0.000000 41 H 8.185041 8.731385 9.990718 7.242120 5.376626 42 H 11.087236 12.184101 13.834457 11.493614 9.442177 43 H 9.715363 11.115013 13.068765 11.478059 9.187950 44 H 5.965125 7.011276 8.965111 8.253663 6.074908 45 H 4.771745 5.428779 7.244231 6.627707 4.575785 46 H 5.813795 6.860505 8.424265 6.308065 3.967224 47 H 5.432616 7.011650 8.900193 7.514951 5.116649 48 H 6.732038 8.111480 9.907129 8.017530 5.634203 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958051 4.510636 0.000000 45 H 4.539417 7.164355 6.068059 1.773115 0.000000 46 H 3.523767 6.454824 6.092445 4.758595 4.400916 47 H 4.916921 6.925444 6.014079 4.910572 4.845288 48 H 3.563211 5.188127 4.585723 4.419878 4.745975 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431979010 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887892629 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3292. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 3037 2934. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3292. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2198 1152. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000275 -0.000002973 -0.000001847 2 9 -0.000000422 -0.000001643 -0.000000884 3 9 0.000002142 0.000002570 0.000001261 4 8 0.000000667 0.000000645 0.000000492 5 7 -0.000001950 0.000000475 0.000000619 6 7 -0.000002353 0.000001743 0.000001432 7 7 -0.000002639 0.000001955 0.000001576 8 7 0.000000383 -0.000000829 -0.000000646 9 7 0.000000108 0.000002081 0.000001228 10 6 -0.000002761 0.000002267 0.000002025 11 6 -0.000002599 0.000001392 0.000001443 12 6 -0.000001375 -0.000000445 -0.000000114 13 6 0.000000035 -0.000000174 -0.000000165 14 6 0.000000771 -0.000001302 -0.000000979 15 6 0.000002298 -0.000001177 -0.000001139 16 6 0.000000533 -0.000001692 -0.000001039 17 6 -0.000000336 -0.000002566 -0.000001561 18 6 0.000000078 -0.000001371 -0.000000893 19 6 0.000000336 0.000001333 0.000001120 20 6 0.000000026 -0.000000638 -0.000000446 21 6 -0.000000694 -0.000001027 -0.000000578 22 6 -0.000000818 -0.000000259 -0.000000049 23 6 0.000000045 0.000000794 0.000000372 24 6 0.000000829 0.000001162 0.000000429 25 6 0.000000733 0.000000487 0.000000163 26 6 0.000000411 0.000000149 -0.000000023 27 6 0.000001186 0.000001239 0.000000579 28 6 0.000001430 0.000001548 0.000000760 29 6 0.000001129 0.000000818 0.000000296 30 6 0.000000434 -0.000000264 -0.000000237 31 6 0.000000106 -0.000000615 -0.000000333 32 1 -0.000002999 0.000003081 0.000002443 33 1 -0.000002322 0.000000705 0.000000796 34 1 0.000000553 0.000000472 0.000000190 35 1 0.000000350 -0.000001989 -0.000001336 36 1 -0.000000718 -0.000003122 -0.000001864 37 1 -0.000001282 -0.000001875 -0.000000936 38 1 -0.000001218 -0.000000639 -0.000000160 39 1 0.000001427 0.000001976 0.000001022 40 1 0.000001364 0.000000727 0.000000259 41 1 0.000001443 0.000001834 0.000000887 42 1 0.000001351 0.000001085 0.000000453 43 1 0.000000142 -0.000000870 -0.000000579 44 1 -0.000001878 -0.000001003 -0.000000380 45 1 -0.000001712 -0.000000644 -0.000000146 46 1 0.000002710 -0.000000453 -0.000000741 47 1 0.000002731 -0.000001963 -0.000001698 48 1 0.000002598 -0.000001004 -0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003122 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 0.000000269 RMS 0.000000057 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= 4.91D-11 DEPred=-1.47D-11 R=-3.34D+00 Trust test=-3.34D+00 RLast= 6.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00200 0.00281 0.00323 0.00436 0.00748 Eigenvalues --- 0.00862 0.00961 0.01418 0.01552 0.01653 Eigenvalues --- 0.01807 0.01892 0.02045 0.02064 0.02125 Eigenvalues --- 0.02136 0.02157 0.02170 0.02181 0.02185 Eigenvalues --- 0.02196 0.02205 0.02214 0.02217 0.02227 Eigenvalues --- 0.02233 0.02240 0.02245 0.02291 0.02445 Eigenvalues --- 0.02477 0.02517 0.03117 0.03333 0.04679 Eigenvalues --- 0.04755 0.04885 0.05247 0.05457 0.05557 Eigenvalues --- 0.05634 0.06041 0.06160 0.06751 0.07170 Eigenvalues --- 0.07316 0.08461 0.08507 0.09355 0.12730 Eigenvalues --- 0.15065 0.15674 0.15784 0.15927 0.15982 Eigenvalues --- 0.15997 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16017 0.16105 0.16194 0.16880 0.18542 Eigenvalues --- 0.19317 0.20453 0.21107 0.22022 0.22172 Eigenvalues --- 0.22672 0.22937 0.23379 0.23587 0.23966 Eigenvalues --- 0.24170 0.24708 0.24970 0.24983 0.25000 Eigenvalues --- 0.25178 0.25478 0.25786 0.25888 0.26660 Eigenvalues --- 0.27704 0.28585 0.29590 0.30126 0.30476 Eigenvalues --- 0.31699 0.33431 0.34404 0.34462 0.34581 Eigenvalues --- 0.34600 0.34763 0.34892 0.34964 0.35288 Eigenvalues --- 0.35360 0.35391 0.35415 0.35435 0.35458 Eigenvalues --- 0.35653 0.35909 0.35941 0.36502 0.37145 Eigenvalues --- 0.41038 0.41341 0.42012 0.42308 0.42513 Eigenvalues --- 0.43110 0.43769 0.45370 0.46086 0.46410 Eigenvalues --- 0.46738 0.46942 0.47148 0.47360 0.47708 Eigenvalues --- 0.47884 0.48338 0.49581 0.51082 0.52371 Eigenvalues --- 0.52562 0.54179 0.54679 0.56088 0.59493 Eigenvalues --- 0.64146 0.67321 1.25920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-6.01774077D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99517817D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 -0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 -0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 -0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 -0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 -0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 -0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11266 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 -0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 -0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 -0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 -0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 -0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 -0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89004 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 -0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 -0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 -0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 -0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00001 -0.00001 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06149 D10 -0.00996 0.00000 0.00000 0.00001 0.00001 -0.00995 D11 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 -0.00002 -0.00002 -1.55340 D15 2.59041 -0.00000 0.00000 -0.00003 -0.00003 2.59038 D16 0.54158 -0.00000 0.00000 -0.00003 -0.00003 0.54155 D17 1.48100 -0.00000 0.00000 -0.00002 -0.00002 1.48098 D18 -0.65840 -0.00000 0.00000 -0.00002 -0.00002 -0.65843 D19 -2.70723 -0.00000 0.00000 -0.00002 -0.00002 -2.70726 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00001 0.00001 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 0.00000 0.00000 -0.00002 -0.00002 0.94593 D31 3.06815 -0.00000 0.00000 -0.00002 -0.00002 3.06813 D32 -1.10194 -0.00000 0.00000 -0.00002 -0.00002 -1.10196 D33 3.06661 0.00000 0.00000 -0.00002 -0.00002 3.06659 D34 -1.09437 0.00000 0.00000 -0.00002 -0.00002 -1.09439 D35 1.01872 -0.00000 0.00000 -0.00002 -0.00002 1.01871 D36 -1.11841 0.00000 0.00000 -0.00002 -0.00002 -1.11842 D37 1.00380 -0.00000 0.00000 -0.00002 -0.00002 1.00378 D38 3.11689 -0.00000 0.00000 -0.00002 -0.00002 3.11687 D39 -1.04089 -0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00001 0.00001 -0.03433 D49 -3.13695 0.00000 0.00000 0.00001 0.00001 -3.13695 D50 2.04067 0.00000 0.00000 0.00001 0.00001 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 0.00000 0.00000 0.00001 0.00001 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 -0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33834 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00002 0.00002 -1.81009 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27575 D68 -2.86784 -0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 -0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00003 0.00003 2.85480 D74 -0.28468 0.00000 0.00000 0.00003 0.00003 -0.28465 D75 -0.29985 0.00000 0.00000 0.00003 0.00003 -0.29982 D76 2.84389 0.00000 0.00000 0.00003 0.00003 2.84392 D77 3.13309 -0.00000 0.00000 0.00000 0.00000 3.13309 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02811 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 0.00000 0.00000 -0.00000 -0.00000 0.03254 D103 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.747165D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995287 7.984984 6.706996 2 9 0 -2.013256 10.796966 2.824111 3 9 0 2.464982 9.474893 0.055321 4 8 0 1.049348 8.394191 4.508631 5 7 0 1.082639 11.161251 5.094719 6 7 0 2.109817 10.877147 5.922011 7 7 0 2.698327 12.493189 4.451707 8 7 0 -0.529507 7.361463 6.476906 9 7 0 3.814729 4.262554 11.911972 10 6 0 3.050887 11.702704 5.498343 11 6 0 1.451441 12.117182 4.223884 12 6 0 -0.144337 10.404390 5.144982 13 6 0 -0.083830 9.167767 4.205476 14 6 0 -1.387561 8.322390 4.373125 15 6 0 -1.376799 7.100111 3.447922 16 6 0 -1.519750 7.874612 5.800606 17 6 0 -2.201348 7.297026 8.062444 18 6 0 -0.888213 7.035641 7.764942 19 6 0 3.015744 4.734977 11.210634 20 6 0 0.111601 6.450100 8.664306 21 6 0 -0.089927 6.416665 10.052581 22 6 0 0.857127 5.851870 10.892017 23 6 0 2.034208 5.314814 10.349165 24 6 0 2.251440 5.349851 8.964346 25 6 0 1.294791 5.913962 8.134134 26 6 0 0.063568 9.644278 2.769428 27 6 0 1.204410 9.322822 2.034215 28 6 0 1.351641 9.799475 0.739519 29 6 0 0.395566 10.598714 0.128769 30 6 0 -0.748007 10.925733 0.851692 31 6 0 -0.893009 10.448040 2.145212 32 1 0 4.024823 11.739383 5.967527 33 1 0 0.788591 12.503994 3.463068 34 1 0 0.848972 7.941042 5.352918 35 1 0 -2.242251 8.957272 4.125858 36 1 0 -2.739496 7.104861 8.980141 37 1 0 -0.985617 6.851332 10.484959 38 1 0 0.697357 5.831361 11.965099 39 1 0 3.163205 4.933205 8.548634 40 1 0 1.454091 5.936174 7.061431 41 1 0 1.973093 8.705225 2.482042 42 1 0 0.544953 10.954404 -0.884960 43 1 0 -1.528254 11.547351 0.425290 44 1 0 -0.975336 11.056847 4.874944 45 1 0 -0.275462 10.079377 6.178273 46 1 0 -0.498783 6.482920 3.651679 47 1 0 -2.274110 6.495442 3.601929 48 1 0 -1.346567 7.413061 2.401009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893712 0.000000 3 F 8.733793 5.428508 0.000000 4 O 4.621615 4.241519 4.796240 0.000000 5 N 5.414572 3.856544 5.490921 2.828645 0.000000 6 N 5.919704 5.157824 6.042393 3.047508 1.349156 7 N 7.604438 5.265478 5.337863 4.418615 2.190427 8 N 2.553779 5.229446 7.393938 2.726429 4.352913 9 N 9.344762 12.619555 13.021923 8.917802 10.076273 10 C 7.199896 5.798054 5.910408 3.991485 2.080886 11 C 6.558528 3.963138 5.038440 3.755453 1.344683 12 C 4.052324 3.005565 5.794581 2.422959 1.442509 13 C 4.016610 2.878393 4.880016 1.405139 2.474952 14 C 2.854046 2.985710 5.900321 2.441730 3.831673 15 C 3.744872 3.802756 5.648771 2.947191 5.025299 16 C 1.735204 4.200383 7.172676 2.922229 4.251200 17 C 1.714895 6.302784 9.520072 4.939674 5.875730 18 C 2.541705 6.310713 8.753978 4.025339 5.294809 19 C 8.183996 11.505317 12.133061 7.885011 9.079555 20 C 3.979910 7.584072 9.423503 4.682787 5.989976 21 C 4.700391 8.668160 10.762227 5.995326 6.961781 22 C 6.075004 9.888588 11.538868 6.873715 7.864416 23 C 6.759514 10.151965 11.111033 6.675653 7.918050 24 C 6.290286 9.249928 9.819995 5.528690 7.079017 25 C 4.972989 7.936199 8.905998 4.399550 6.067709 26 C 5.254930 2.375896 3.627928 2.357818 2.957481 27 C 6.423562 3.626350 2.351210 2.647478 3.572302 28 C 7.602561 4.082040 1.346480 4.033908 4.571058 29 C 7.848728 3.620304 2.356024 4.946772 5.044718 30 C 6.926965 2.346886 3.614200 4.797124 4.627095 31 C 5.594290 1.355584 4.073177 3.684671 3.620973 32 H 7.995265 6.872235 6.520368 4.708730 3.122896 33 H 6.727722 3.342537 4.857827 4.248727 2.133473 34 H 4.076001 4.769016 5.747062 0.978935 3.238983 35 H 2.859140 2.265272 6.244617 3.361279 4.105010 36 H 2.450966 7.214968 10.599814 6.001009 6.794080 37 H 4.426844 8.678287 11.294559 6.499076 7.204705 38 H 6.776530 10.749991 12.579453 7.892458 8.703924 39 H 7.115617 9.692760 9.656646 5.724372 7.419356 40 H 4.911233 7.321521 7.913913 3.566854 5.595299 41 H 6.561538 4.514795 2.592937 2.248802 3.694733 42 H 8.887550 4.508484 2.599922 5.991656 6.007367 43 H 7.369021 2.559814 4.514188 5.767160 5.363712 44 H 4.107671 2.313165 6.129204 3.365007 2.072308 45 H 3.473252 3.845161 6.735427 2.717109 2.046699 46 H 4.221811 4.646449 5.538014 2.604617 5.144904 47 H 3.518561 4.379058 6.626805 3.933539 5.938515 48 H 4.646170 3.474810 4.927607 3.338427 5.215942 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431025 6.391788 0.000000 9 N 9.085108 11.164463 7.616795 0.000000 10 C 1.321610 1.358164 5.711672 9.852610 0.000000 11 C 2.203357 1.322123 5.622912 11.242198 2.086688 12 C 2.430737 3.595059 3.343918 9.959342 3.466979 13 C 3.268113 4.342748 2.936113 9.932268 4.233659 14 C 4.599726 5.839197 2.466887 10.018997 5.691438 15 C 5.704700 6.833705 3.156097 10.326850 6.707645 16 C 4.712081 6.398668 1.304333 8.879889 5.969621 17 C 5.998739 8.002771 2.305024 7.760159 7.319194 18 C 5.209774 7.322951 1.376178 6.856057 6.514250 19 C 8.155764 10.294352 6.471122 1.163372 9.010035 20 C 5.577795 7.807436 2.454857 5.389420 6.800925 21 C 6.465012 8.721713 3.724422 4.831549 7.651667 22 C 7.177994 9.432641 4.867733 3.509080 8.254487 23 C 7.109498 9.313974 5.075017 2.592271 8.085125 24 C 6.310852 8.461139 4.238821 3.509215 7.280867 25 C 5.494630 7.669185 2.858273 4.832111 6.598546 26 C 3.955487 4.229458 4.394130 11.252567 4.539623 27 C 4.283765 4.257615 5.156637 11.401323 4.590589 28 C 5.347376 4.780168 6.511546 12.710153 5.399642 29 C 6.047961 5.251623 7.185708 13.808746 6.091130 30 C 5.820451 5.224390 6.662942 13.694754 6.051996 31 C 4.844100 4.732891 5.331291 12.482493 5.326537 32 H 2.100660 2.150703 6.337790 9.554242 1.081679 33 H 3.230893 2.150493 6.104607 12.184532 3.146808 34 H 3.245660 4.995431 1.870687 8.083822 4.361156 35 H 5.084543 6.084258 3.317759 10.924786 6.118695 36 H 6.862808 8.894420 3.349041 7.722188 8.172614 37 H 6.827108 9.044452 4.066049 5.637504 8.043352 38 H 7.998370 10.238891 5.828093 3.490270 9.046033 39 H 6.583253 8.611287 4.881046 3.490888 7.425834 40 H 5.112873 7.166116 2.511529 5.648129 6.184325 41 H 4.070543 4.330613 4.901800 10.585486 4.386866 42 H 6.984957 5.956920 8.262008 14.806545 6.898277 43 H 6.625607 5.913598 7.425713 14.613678 6.835828 44 H 3.262945 3.967116 4.052273 10.891597 4.125073 45 H 2.528174 4.201302 2.746048 9.134571 3.763256 46 H 5.591818 6.854552 2.958832 9.579606 6.576966 47 H 6.618227 7.837105 3.472625 10.541184 7.685543 48 H 6.028593 6.809863 4.157305 11.270452 6.879835 11 12 13 14 15 11 C 0.000000 12 C 2.515668 0.000000 13 C 3.325124 1.554211 0.000000 14 C 4.741588 2.544817 1.562844 0.000000 15 C 5.811373 3.913724 2.553596 1.532998 0.000000 16 C 5.414187 2.953198 2.505704 1.501892 2.481009 17 C 7.163192 4.732715 4.781188 3.914677 4.691745 18 C 6.620811 4.331976 4.226439 3.661898 4.345058 19 C 10.283904 8.883721 8.850380 8.888766 9.227567 20 C 7.323138 5.299770 5.225426 4.916014 5.463379 21 C 8.297314 6.323720 6.461984 6.129589 6.763479 22 C 9.169043 7.399783 7.522659 7.323800 7.871663 23 C 9.172290 7.598248 7.554882 7.514458 7.902494 24 C 8.301129 6.773157 6.532749 6.569446 6.830700 25 C 7.334476 5.583016 5.284146 5.209676 5.523126 26 C 3.186987 2.502849 1.520204 2.534760 3.001299 27 C 3.558669 3.558902 2.529422 3.631760 3.688041 28 C 4.185992 4.691692 3.804272 4.784151 4.697488 29 C 4.493394 5.048926 4.347065 5.135733 5.137925 30 C 4.198666 4.366755 3.844404 4.425710 4.665958 31 C 3.550121 3.092092 2.557060 3.118744 3.624876 32 H 3.131345 4.454288 5.157428 6.596352 7.553064 33 H 1.080664 2.847371 3.527421 4.801005 5.821605 34 H 4.367818 2.664204 1.921352 2.471336 3.047988 35 H 4.861893 2.744815 2.170121 1.093028 2.158159 36 H 8.081417 5.685964 5.839997 4.953252 5.697580 37 H 8.536363 6.468951 6.753592 6.299213 7.052291 38 H 10.000330 8.254395 8.482547 8.257734 8.857435 39 H 8.558220 7.242827 6.880245 7.044922 7.164103 40 H 6.801217 5.117881 4.578741 4.582139 4.735623 41 H 3.866210 3.802883 2.723068 3.875146 3.838111 42 H 5.317336 6.094082 5.431388 6.189473 6.109220 43 H 4.861338 5.049463 4.694527 5.099566 5.379330 44 H 2.727166 1.090495 2.193535 2.810517 4.225319 45 H 3.309755 1.091108 2.181671 2.753603 4.188530 46 H 5.989633 4.211118 2.772594 2.166578 1.092407 47 H 6.772778 4.711351 3.507551 2.172200 1.092936 48 H 5.768924 4.233533 2.815954 2.172051 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692691 0.000000 20 C 3.590449 2.535598 1.466745 4.226048 0.000000 21 C 4.716916 3.032125 2.500736 3.716767 1.403224 22 C 5.971893 4.410128 3.771753 2.451243 2.424125 23 C 6.314474 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760037 2.451131 2.424765 25 C 4.148632 3.760452 2.481929 3.717061 1.403020 26 C 3.850539 6.217351 5.715420 10.201497 6.704824 27 C 4.868681 7.214055 6.515482 10.418058 7.307864 28 C 6.128995 8.515352 7.874788 11.750005 8.692426 29 C 6.577150 8.977099 8.523774 12.808454 9.494579 30 C 5.864867 8.202113 7.933819 12.641161 9.044731 31 C 4.514115 6.830393 6.574637 11.406108 7.713064 32 H 6.760666 7.930222 7.035184 8.807390 7.110727 33 H 5.676591 7.563498 7.156862 11.195652 8.010045 34 H 2.411572 4.130465 3.107318 7.020442 3.705661 35 H 2.121070 4.272564 4.332322 9.781019 5.694211 36 H 3.491381 1.081063 2.215570 6.611674 2.942315 37 H 4.824476 2.746857 2.727994 4.584370 2.163250 38 H 6.862318 5.077537 4.648187 2.673236 3.408985 39 H 6.175241 5.882386 4.631241 2.673441 3.409786 40 H 3.767088 4.026932 2.681444 4.593204 2.153046 41 H 4.889042 7.109843 6.235673 9.645637 6.838942 42 H 7.644927 10.048613 9.603722 13.823512 10.567168 43 H 6.510230 8.766096 8.639194 13.541788 9.826112 44 H 3.358550 5.079323 4.952755 9.799782 6.063235 45 H 2.559663 3.873063 3.486734 8.044831 4.416088 46 H 2.756278 4.797535 4.168463 8.517336 5.049760 47 H 2.702841 4.532552 4.420770 9.432613 5.596547 48 H 3.435154 5.726776 5.396695 10.188787 6.502495 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403082 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967770 8.999363 8.948748 7.848942 6.649153 27 C 8.626428 9.519915 9.267745 8.056518 6.988384 28 C 10.012724 10.904189 10.626541 9.394496 8.353488 29 C 10.779948 11.772556 11.621585 10.443287 9.318872 30 C 10.267478 11.363479 11.376516 10.290883 9.073303 31 C 8.911981 10.034657 10.110561 9.076324 7.823779 32 H 7.870842 8.303476 8.027228 7.276807 6.788430 33 H 9.013825 9.972198 10.032657 9.142524 8.093430 34 H 5.029124 5.919994 5.767525 4.660858 3.470299 35 H 6.798031 8.064153 8.383624 7.524474 6.151315 36 H 2.940060 4.261567 5.278896 5.290534 4.290622 37 H 1.085424 2.135492 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159207 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173531 8.950681 8.566811 7.304537 6.340141 42 H 11.858497 12.838633 12.658137 11.460015 10.359168 43 H 11.003520 12.152404 12.248222 11.207612 9.956452 44 H 7.008792 8.164244 8.485010 7.726907 6.498081 45 H 5.334805 6.432259 6.740325 6.042835 4.862281 46 H 6.414289 7.393187 7.255125 6.088678 4.861381 47 H 6.810857 7.960164 8.092014 7.109747 5.797935 48 H 7.817832 8.910152 8.888502 7.764012 6.487896 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391877 0.000000 31 C 1.396682 2.382772 2.726732 2.397743 1.386510 32 H 5.505347 5.409755 6.183948 6.968769 7.043700 33 H 3.030638 3.512034 3.879326 3.860325 3.416332 34 H 3.192536 3.612401 4.998989 5.878820 5.632029 35 H 2.762006 4.048217 5.009257 5.062522 4.102165 36 H 7.271778 8.289731 9.586772 10.019102 9.199824 37 H 8.272288 9.073013 10.446431 11.099604 10.462171 38 H 9.974988 10.538969 11.924246 12.763912 12.310544 39 H 8.074724 8.095880 9.377879 10.519123 10.509561 40 H 5.839938 6.066682 7.409599 8.421494 8.264731 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383432 2.165392 1.084902 44 H 2.740050 3.978427 4.908926 4.961395 4.031802 45 H 3.453184 4.464932 5.683824 6.108723 5.414063 46 H 3.329983 3.685390 4.785841 5.490948 5.257435 47 H 4.009110 4.748884 5.679445 6.002237 5.433255 48 H 2.665060 3.207680 3.966844 4.283280 3.885553 31 32 33 34 35 31 C 0.000000 32 H 6.361033 0.000000 33 H 2.965041 4.162949 0.000000 34 H 4.428194 4.989105 4.939200 0.000000 35 H 2.822374 7.099866 4.712168 3.477651 0.000000 36 H 7.829598 8.735597 8.487410 5.170401 5.219458 37 H 9.082745 8.330951 9.187348 5.557971 6.815591 38 H 10.966912 9.052493 10.808186 6.942239 8.936795 39 H 9.373904 7.329976 9.424363 4.961387 8.060584 40 H 7.073543 6.440693 7.518468 2.702718 5.604245 41 H 3.371261 5.056116 4.098304 3.176405 4.531532 42 H 3.392062 7.725430 4.622330 6.934255 6.071683 43 H 2.137792 7.847925 3.938404 6.552723 4.573019 44 H 2.798010 5.163447 2.683107 3.642087 2.564063 45 H 4.096688 4.614378 3.792534 2.553045 3.056106 46 H 4.259933 7.311400 6.160051 2.614723 3.063811 47 H 4.433113 8.530623 6.745525 3.861264 2.517166 48 H 3.079325 7.764596 5.621785 3.716574 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324832 0.000000 38 H 4.726915 2.462429 0.000000 39 H 6.304297 4.964000 4.308054 0.000000 40 H 4.757462 4.302352 4.962821 2.477658 0.000000 41 H 8.185044 8.731412 9.990744 7.242101 5.376598 42 H 11.087236 12.184125 13.834479 11.493597 9.442155 43 H 9.715364 11.115035 13.068783 11.478041 9.187930 44 H 5.965157 7.011329 8.965149 8.253636 6.074877 45 H 4.771758 5.428825 7.244265 6.627679 4.575747 46 H 5.813786 6.860499 8.424264 6.308085 3.967248 47 H 5.432600 7.011632 8.900181 7.514976 5.116680 48 H 6.732029 8.111478 9.907129 8.017544 5.634218 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958043 4.510625 0.000000 45 H 4.539429 7.164357 6.068051 1.773115 0.000000 46 H 3.523757 6.454816 6.092443 4.758602 4.400915 47 H 4.916912 6.925434 6.014077 4.910580 4.845280 48 H 3.563201 5.188117 4.585721 4.419881 4.745970 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326837 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8430484551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7886398671 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3154. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1346 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3154. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2497 512. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000190 -0.000003073 -0.000001835 2 9 -0.000000478 -0.000001631 -0.000001088 3 9 0.000002249 0.000002574 0.000001198 4 8 0.000000631 0.000000840 0.000000034 5 7 -0.000002340 0.000001200 0.000000772 6 7 -0.000001850 0.000001218 0.000001251 7 7 -0.000003014 0.000002314 0.000001920 8 7 0.000000246 -0.000000821 -0.000000692 9 7 0.000000077 0.000002089 0.000001213 10 6 -0.000002731 0.000002204 0.000002004 11 6 -0.000002291 0.000000833 0.000001010 12 6 -0.000001540 -0.000000613 -0.000000029 13 6 0.000000246 0.000000003 -0.000000232 14 6 0.000000712 -0.000001380 -0.000000867 15 6 0.000002329 -0.000001006 -0.000000954 16 6 0.000000416 -0.000001773 -0.000001222 17 6 -0.000000498 -0.000002419 -0.000001674 18 6 0.000000085 -0.000001450 -0.000000731 19 6 0.000000195 0.000001444 0.000000928 20 6 0.000000057 -0.000000639 -0.000000291 21 6 -0.000000717 -0.000000974 -0.000000709 22 6 -0.000000343 -0.000000456 -0.000000172 23 6 -0.000000125 0.000000841 0.000000555 24 6 0.000000773 0.000001124 0.000000644 25 6 0.000000797 0.000000406 0.000000175 26 6 0.000000531 0.000000133 0.000000122 27 6 0.000001299 0.000001210 0.000000499 28 6 0.000001171 0.000001560 0.000001004 29 6 0.000001186 0.000000826 0.000000252 30 6 0.000000558 -0.000000297 -0.000000281 31 6 -0.000000049 -0.000000515 -0.000000312 32 1 -0.000003016 0.000003116 0.000002426 33 1 -0.000002303 0.000000687 0.000000865 34 1 0.000000616 0.000000296 0.000000401 35 1 0.000000326 -0.000001999 -0.000001329 36 1 -0.000000598 -0.000003134 -0.000001830 37 1 -0.000001289 -0.000001806 -0.000000946 38 1 -0.000001202 -0.000000600 -0.000000202 39 1 0.000001371 0.000001954 0.000001044 40 1 0.000001314 0.000000725 0.000000202 41 1 0.000001451 0.000001810 0.000000928 42 1 0.000001334 0.000001079 0.000000499 43 1 0.000000115 -0.000000875 -0.000000572 44 1 -0.000001846 -0.000001029 -0.000000406 45 1 -0.000001702 -0.000000513 -0.000000017 46 1 0.000002719 -0.000000466 -0.000000754 47 1 0.000002713 -0.000002017 -0.000001724 48 1 0.000002603 -0.000000999 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003134 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 0.000000346 RMS 0.000000078 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= -3.64D-11 DEPred=-1.75D-11 R= 2.08D+00 Trust test= 2.08D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00229 0.00290 0.00339 0.00457 0.00676 Eigenvalues --- 0.00874 0.00966 0.01456 0.01540 0.01652 Eigenvalues --- 0.01807 0.01894 0.02044 0.02064 0.02125 Eigenvalues --- 0.02136 0.02156 0.02170 0.02180 0.02185 Eigenvalues --- 0.02196 0.02205 0.02214 0.02218 0.02228 Eigenvalues --- 0.02232 0.02240 0.02246 0.02290 0.02434 Eigenvalues --- 0.02483 0.02526 0.03141 0.03350 0.04684 Eigenvalues --- 0.04757 0.04896 0.05240 0.05443 0.05546 Eigenvalues --- 0.05635 0.06032 0.06165 0.06723 0.07169 Eigenvalues --- 0.07265 0.08450 0.08506 0.09357 0.12682 Eigenvalues --- 0.14702 0.15693 0.15746 0.15912 0.15981 Eigenvalues --- 0.15998 0.16000 0.16002 0.16004 0.16011 Eigenvalues --- 0.16018 0.16104 0.16176 0.16829 0.18508 Eigenvalues --- 0.19189 0.20511 0.21015 0.22015 0.22139 Eigenvalues --- 0.22657 0.22937 0.23377 0.23594 0.23961 Eigenvalues --- 0.24178 0.24711 0.24966 0.24987 0.24991 Eigenvalues --- 0.25178 0.25440 0.25791 0.25919 0.26656 Eigenvalues --- 0.27954 0.28532 0.29588 0.30135 0.30459 Eigenvalues --- 0.31638 0.33448 0.34392 0.34456 0.34553 Eigenvalues --- 0.34595 0.34771 0.34883 0.34960 0.35287 Eigenvalues --- 0.35359 0.35392 0.35417 0.35433 0.35457 Eigenvalues --- 0.35653 0.35910 0.35939 0.36516 0.37122 Eigenvalues --- 0.40792 0.41334 0.42011 0.42306 0.42562 Eigenvalues --- 0.43057 0.43724 0.45371 0.46077 0.46381 Eigenvalues --- 0.46707 0.46923 0.47148 0.47330 0.47684 Eigenvalues --- 0.47891 0.48249 0.49568 0.50909 0.52293 Eigenvalues --- 0.52589 0.54180 0.54653 0.56080 0.59422 Eigenvalues --- 0.63911 0.67277 1.25880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-9.21256948D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29253982D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 -0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11266 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89004 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 -0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 -0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 -0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 -0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 -0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00001 0.00001 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 0.00000 0.00000 -0.00000 -0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09593 D14 -1.55340 0.00000 0.00000 0.00003 0.00003 -1.55337 D15 2.59038 0.00000 0.00000 0.00003 0.00003 2.59041 D16 0.54155 0.00000 0.00000 0.00003 0.00003 0.54158 D17 1.48098 0.00000 0.00000 0.00002 0.00002 1.48100 D18 -0.65843 0.00000 0.00000 0.00003 0.00003 -0.65840 D19 -2.70726 0.00000 0.00000 0.00003 0.00003 -2.70723 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00001 -0.00001 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94593 -0.00000 0.00000 0.00002 0.00002 0.94595 D31 3.06813 0.00000 0.00000 0.00002 0.00002 3.06815 D32 -1.10196 0.00000 0.00000 0.00002 0.00002 -1.10194 D33 3.06659 -0.00000 0.00000 0.00002 0.00002 3.06661 D34 -1.09439 -0.00000 0.00000 0.00002 0.00002 -1.09437 D35 1.01871 0.00000 0.00000 0.00002 0.00002 1.01872 D36 -1.11842 -0.00000 0.00000 0.00002 0.00002 -1.11841 D37 1.00378 0.00000 0.00000 0.00002 0.00002 1.00380 D38 3.11687 0.00000 0.00000 0.00002 0.00002 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 -0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03433 -0.00000 0.00000 -0.00001 -0.00001 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00001 -0.00001 -3.13695 D50 2.04067 -0.00000 0.00000 -0.00001 -0.00001 2.04067 D51 -1.06194 0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00001 -0.00001 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 -0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 -0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33834 -0.00000 0.00000 -0.00002 -0.00002 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81009 -0.00000 0.00000 -0.00002 -0.00002 -1.81011 D66 1.32951 0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27575 -0.00000 0.00000 -0.00002 -0.00002 0.27573 D68 -2.86784 0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85480 -0.00000 0.00000 -0.00003 -0.00003 2.85477 D74 -0.28465 -0.00000 0.00000 -0.00003 -0.00003 -0.28468 D75 -0.29982 -0.00000 0.00000 -0.00003 -0.00003 -0.29985 D76 2.84392 -0.00000 0.00000 -0.00003 -0.00003 2.84388 D77 3.13309 0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02811 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 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 0.000035 0.000004 NO Predicted change in Energy=-2.727277D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995282 7.984996 6.707002 2 9 0 -2.013256 10.796951 2.824104 3 9 0 2.465014 9.474917 0.055346 4 8 0 1.049350 8.394184 4.508636 5 7 0 1.082625 11.161261 5.094711 6 7 0 2.109830 10.877153 5.921969 7 7 0 2.698276 12.493237 4.451686 8 7 0 -0.529509 7.361450 6.476905 9 7 0 3.814718 4.262526 11.911967 10 6 0 3.050876 11.702734 5.498295 11 6 0 1.451390 12.117216 4.223886 12 6 0 -0.144339 10.404382 5.144988 13 6 0 -0.083827 9.167760 4.205480 14 6 0 -1.387558 8.322381 4.373125 15 6 0 -1.376790 7.100102 3.447923 16 6 0 -1.519750 7.874605 5.800606 17 6 0 -2.201344 7.297040 8.062451 18 6 0 -0.888212 7.035640 7.764945 19 6 0 3.015735 4.734954 11.210631 20 6 0 0.111599 6.450094 8.664308 21 6 0 -0.089907 6.416703 10.052587 22 6 0 0.857146 5.851902 10.892022 23 6 0 2.034201 5.314797 10.349164 24 6 0 2.251411 5.349791 8.964340 25 6 0 1.294765 5.913908 8.134129 26 6 0 0.063576 9.644275 2.769435 27 6 0 1.204426 9.322829 2.034229 28 6 0 1.351665 9.799488 0.739537 29 6 0 0.395589 10.598723 0.128781 30 6 0 -0.747992 10.925731 0.851696 31 6 0 -0.893002 10.448033 2.145214 32 1 0 4.024824 11.739418 5.967453 33 1 0 0.788514 12.504034 3.463096 34 1 0 0.848974 7.941031 5.352920 35 1 0 -2.242248 8.957261 4.125855 36 1 0 -2.739487 7.104884 8.980152 37 1 0 -0.985576 6.851409 10.484968 38 1 0 0.697394 5.831427 11.965107 39 1 0 3.163156 4.933106 8.548624 40 1 0 1.454046 5.936088 7.061423 41 1 0 1.973110 8.705237 2.482061 42 1 0 0.544982 10.954418 -0.884945 43 1 0 -1.528240 11.547346 0.425290 44 1 0 -0.975349 11.056829 4.874956 45 1 0 -0.275451 10.079369 6.178281 46 1 0 -0.498774 6.482913 3.651684 47 1 0 -2.274100 6.495431 3.601925 48 1 0 -1.346553 7.413052 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893706 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621612 4.241521 4.796236 0.000000 5 N 5.414560 3.856534 5.490898 2.828658 0.000000 6 N 5.919714 5.157813 6.042324 3.047501 1.349156 7 N 7.604426 5.265449 5.337834 4.418646 2.190427 8 N 2.553779 5.229449 7.393939 2.726430 4.352931 9 N 9.344760 12.619558 13.021911 8.917800 10.076302 10 C 7.199901 5.798032 5.910338 3.991495 2.080886 11 C 6.558506 3.963113 5.038442 3.755487 1.344683 12 C 4.052307 3.005572 5.794573 2.422960 1.442510 13 C 4.016604 2.878396 4.880015 1.405139 2.474953 14 C 2.854046 2.985710 5.900328 2.441730 3.831675 15 C 3.744883 3.802753 5.648785 2.947188 5.025300 16 C 1.735204 4.200383 7.172680 2.922229 4.251206 17 C 1.714895 6.302780 9.520072 4.939670 5.875724 18 C 2.541705 6.310712 8.753976 4.025337 5.294818 19 C 8.183995 11.505321 12.133051 7.885009 9.079583 20 C 3.979910 7.584073 9.423499 4.682785 5.989992 21 C 4.700392 8.668149 10.762207 5.995309 6.961767 22 C 6.075005 9.888580 11.538848 6.873700 7.864410 23 C 6.759512 10.151968 11.111025 6.675651 7.918075 24 C 6.290283 9.249943 9.820003 5.528705 7.079073 25 C 4.972987 7.936213 8.906009 4.399568 6.067766 26 C 5.254926 2.375897 3.627928 2.357817 2.957469 27 C 6.423562 3.626350 2.351210 2.647475 3.572285 28 C 7.602563 4.082040 1.346480 4.033904 4.571034 29 C 7.848730 3.620304 2.356024 4.946769 5.044693 30 C 6.926964 2.346885 3.614200 4.797122 4.627073 31 C 5.594286 1.355584 4.073177 3.684670 3.620957 32 H 7.995280 6.872212 6.520275 4.708734 3.122896 33 H 6.727684 3.342508 4.857876 4.248771 2.133473 34 H 4.075999 4.769020 5.747058 0.978935 3.239004 35 H 2.859139 2.265271 6.244624 3.361279 4.105007 36 H 2.450968 7.214964 10.599814 6.001004 6.794070 37 H 4.426846 8.678264 11.294528 6.499048 7.204661 38 H 6.776532 10.749976 12.579423 7.892436 8.703900 39 H 7.115614 9.692784 9.656667 5.724398 7.419437 40 H 4.911227 7.321546 7.913941 3.566894 5.595386 41 H 6.561538 4.514796 2.592937 2.248798 3.694721 42 H 8.887553 4.508484 2.599922 5.991653 6.007340 43 H 7.369020 2.559813 4.514188 5.767159 5.363690 44 H 4.107636 2.313176 6.129207 3.365007 2.072306 45 H 3.473244 3.845177 6.735416 2.717105 2.046701 46 H 4.221821 4.646448 5.538029 2.604614 5.144910 47 H 3.518580 4.379055 6.626821 3.933537 5.938517 48 H 4.646180 3.474806 4.927623 3.338422 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431054 6.391819 0.000000 9 N 9.085154 11.164535 7.616793 0.000000 10 C 1.321610 1.358165 5.711707 9.852682 0.000000 11 C 2.203357 1.322123 5.622933 11.242245 2.086688 12 C 2.430739 3.595058 3.343920 9.959344 3.466979 13 C 3.268102 4.342754 2.936113 9.932266 4.233655 14 C 4.599728 5.839200 2.466886 10.018994 5.691441 15 C 5.704694 6.833711 3.156093 10.326840 6.707643 16 C 4.712098 6.398679 1.304333 8.879887 5.969639 17 C 5.998758 8.002773 2.305024 7.760158 7.319212 18 C 5.209802 7.322974 1.376178 6.856057 6.514283 19 C 8.155809 10.294420 6.471120 1.163372 9.010105 20 C 5.577831 7.807474 2.454856 5.389419 6.800972 21 C 6.465018 8.721715 3.724419 4.831549 7.651681 22 C 7.178008 9.432657 4.867730 3.509080 8.254513 23 C 7.109542 9.314035 5.075016 2.592271 8.085191 24 C 6.310927 8.461239 4.238823 3.509214 7.280969 25 C 5.494705 7.669276 2.858276 4.832110 6.598641 26 C 3.955454 4.229445 4.394130 11.252564 4.539592 27 C 4.283713 4.257602 5.156638 11.401316 4.590542 28 C 5.347315 4.780136 6.511547 12.710145 5.399578 29 C 6.047906 5.251577 7.185710 13.808740 6.091065 30 C 5.820410 5.224344 6.662943 13.694751 6.051943 31 C 4.844071 4.732859 5.331292 12.482491 5.326500 32 H 2.100660 2.150703 6.337831 9.554334 1.081679 33 H 3.230893 2.150493 6.104621 12.184572 3.146807 34 H 3.245672 4.995470 1.870688 8.083820 4.361183 35 H 5.084545 6.084248 3.317759 10.924785 6.118691 36 H 6.862826 8.894416 3.349041 7.722185 8.172629 37 H 6.827087 9.044417 4.066043 5.637505 8.043333 38 H 7.998365 10.238884 5.828089 3.490270 9.046037 39 H 6.583351 8.611422 4.881050 3.490887 7.425967 40 H 5.112976 7.166243 2.511535 5.648130 6.184452 41 H 4.070488 4.330616 4.901800 10.585477 4.386826 42 H 6.984897 5.956868 8.262009 14.806538 6.898205 43 H 6.625571 5.913545 7.425715 14.613677 6.835775 44 H 3.262950 3.967108 4.052263 10.891593 4.125074 45 H 2.528186 4.201303 2.746053 9.134567 3.763263 46 H 5.591812 6.854570 2.958826 9.579594 6.576970 47 H 6.618227 7.837110 3.472621 10.541175 7.685545 48 H 6.028576 6.809861 4.157300 11.270441 6.879821 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953195 2.505703 1.501892 2.481009 17 C 7.163180 4.732699 4.781181 3.914677 4.691753 18 C 6.620819 4.331968 4.226436 3.661897 4.345059 19 C 10.283947 8.883722 8.850378 8.888763 9.227558 20 C 7.323159 5.299765 5.225423 4.916013 5.463377 21 C 8.297300 6.323692 6.461966 6.129583 6.763482 22 C 9.169041 7.399760 7.522645 7.323795 7.871663 23 C 9.172328 7.598248 7.554880 7.514455 7.902487 24 C 8.301204 6.773180 6.532761 6.569447 6.830687 25 C 7.334546 5.583041 5.284160 5.209678 5.523114 26 C 3.186988 2.502847 1.520204 2.534762 3.001302 27 C 3.558678 3.558896 2.529421 3.631765 3.688051 28 C 4.185989 4.691687 3.804271 4.784156 4.697499 29 C 4.493376 5.048923 4.347064 5.135738 5.137935 30 C 4.198641 4.366755 3.844404 4.425713 4.665963 31 C 3.550102 3.092094 2.557061 3.118745 3.624878 32 H 3.131345 4.454289 5.157421 6.596355 7.553060 33 H 1.080664 2.847369 3.527441 4.801007 5.821619 34 H 4.367853 2.664208 1.921353 2.471336 3.047982 35 H 4.861882 2.744816 2.170122 1.093028 2.158158 36 H 8.081398 5.685945 5.839990 4.953252 5.697590 37 H 8.536315 6.468901 6.753562 6.299204 7.052297 38 H 10.000308 8.254360 8.482525 8.257727 8.857437 39 H 8.558326 7.242867 6.880268 7.044926 7.164086 40 H 6.801320 5.117930 4.578773 4.582145 4.735603 41 H 3.866232 3.802876 2.723066 3.875151 3.838121 42 H 5.317314 6.094079 5.431388 6.189478 6.109231 43 H 4.861304 5.049465 4.694528 5.099568 5.379333 44 H 2.727155 1.090495 2.193534 2.810508 4.225312 45 H 3.309752 1.091109 2.181672 2.753611 4.188535 46 H 5.989652 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233532 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032128 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451131 2.424764 25 C 4.148633 3.760448 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201494 6.704821 27 C 4.868684 7.214052 6.515479 10.418052 7.307861 28 C 6.128998 8.515350 7.874786 11.749998 8.692422 29 C 6.577153 8.977098 8.523773 12.808448 9.494577 30 C 5.864869 8.202110 7.933818 12.641159 9.044729 31 C 4.514115 6.830389 6.574635 11.406108 7.713062 32 H 6.760689 7.930253 7.035227 8.807479 7.110787 33 H 5.676587 7.563471 7.156860 11.195687 8.010056 34 H 2.411573 4.130463 3.107316 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942312 37 H 4.824471 2.746865 2.727993 4.584371 2.163249 38 H 6.862316 5.077541 4.648186 2.673236 3.408985 39 H 6.175243 5.882382 4.631241 2.673440 3.409785 40 H 3.767090 4.026925 2.681442 4.593205 2.153046 41 H 4.889044 7.109841 6.235670 9.645628 6.838938 42 H 7.644930 10.048613 9.603721 13.823506 10.567166 43 H 6.510232 8.766094 8.639193 13.541786 9.826111 44 H 3.358533 5.079291 4.952735 9.799777 6.063221 45 H 2.559668 3.873050 3.486727 8.044827 4.416082 46 H 2.756278 4.797543 4.168463 8.517325 5.049756 47 H 2.702843 4.532567 4.420774 9.432605 5.596547 48 H 3.435154 5.726783 5.396695 10.188778 6.502492 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967753 8.999348 8.948745 7.848953 6.649166 27 C 8.626409 9.519897 9.267739 8.056528 6.988397 28 C 10.012705 10.904171 10.626535 9.394505 8.353500 29 C 10.779931 11.772540 11.621581 10.443297 9.318884 30 C 10.267463 11.363465 11.376514 10.290895 9.073315 31 C 8.911966 10.034644 10.110560 9.076336 7.823792 32 H 7.870871 8.303518 8.027311 7.276926 6.788540 33 H 9.013801 9.972187 10.032686 9.142590 8.093491 34 H 5.029109 5.919981 5.767523 4.660870 3.470314 35 H 6.798026 8.064150 8.383623 7.524476 6.151318 36 H 2.940066 4.261570 5.278892 5.290526 4.290614 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150504 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173511 8.950661 8.566803 7.304547 6.340153 42 H 11.858480 12.838616 12.658132 11.460024 10.359180 43 H 11.003506 12.152392 12.248221 11.207623 9.956464 44 H 7.008754 8.164213 8.485003 7.726922 6.498096 45 H 5.334773 6.432232 6.740320 6.042853 4.862303 46 H 6.414290 7.393185 7.255115 6.088661 4.861364 47 H 6.810869 7.960172 8.092008 7.109728 5.797917 48 H 7.817832 8.910149 8.888494 7.763999 6.487885 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505310 5.409695 6.183868 6.968689 7.043638 33 H 3.030664 3.512080 3.879367 3.860345 3.416329 34 H 3.192536 3.612398 4.998986 5.878819 5.632029 35 H 2.762008 4.048222 5.009262 5.062527 4.102169 36 H 7.271773 8.289728 9.586770 10.019101 9.199822 37 H 8.272259 9.072982 10.446401 11.099576 10.462144 38 H 9.974965 10.538942 11.924219 12.763887 12.310523 39 H 8.074747 8.095902 9.377900 10.519144 10.509583 40 H 5.839967 6.066712 7.409627 8.421520 8.264757 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740054 3.978429 4.908930 4.961402 4.031811 45 H 3.453184 4.464925 5.683817 6.108721 5.414067 46 H 3.329987 3.685400 4.785854 5.490958 5.257440 47 H 4.009113 4.748894 5.679457 6.002247 5.433261 48 H 2.665063 3.207690 3.966856 4.283291 3.885559 31 32 33 34 35 31 C 0.000000 32 H 6.360991 0.000000 33 H 2.965038 4.162949 0.000000 34 H 4.428195 4.989130 4.939239 0.000000 35 H 2.822376 7.099865 4.712151 3.477652 0.000000 36 H 7.829594 8.735627 8.487374 5.170397 5.219459 37 H 9.082718 8.330947 9.187287 5.557946 6.815582 38 H 10.966892 9.052513 10.808153 6.942220 8.936789 39 H 9.373926 7.330129 9.424461 4.961409 8.060589 40 H 7.073569 6.440831 7.518563 2.702756 5.604251 41 H 3.371261 5.056060 4.098361 3.176401 4.531536 42 H 3.392062 7.725341 4.622346 6.934254 6.071689 43 H 2.137792 7.847865 3.938384 6.552724 4.573022 44 H 2.798019 5.163449 2.683088 3.642086 2.564054 45 H 4.096695 4.614388 3.792525 2.553045 3.056120 46 H 4.259935 7.311400 6.160079 2.614716 3.063811 47 H 4.433114 8.530625 6.745531 3.861260 2.517165 48 H 3.079326 7.764577 5.621800 3.716567 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726923 2.462430 0.000000 39 H 6.304287 4.964000 4.308053 0.000000 40 H 4.757450 4.302352 4.962821 2.477660 0.000000 41 H 8.185041 8.731381 9.990715 7.242124 5.376631 42 H 11.087236 12.184097 13.834454 11.493618 9.442181 43 H 9.715362 11.115009 13.068762 11.478062 9.187954 44 H 5.965123 7.011269 8.965106 8.253668 6.074913 45 H 4.771742 5.428771 7.244225 6.627713 4.575792 46 H 5.813796 6.860506 8.424266 6.308063 3.967221 47 H 5.432619 7.011654 8.900196 7.514948 5.116645 48 H 6.732039 8.111481 9.907129 8.017528 5.634201 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958050 4.510635 0.000000 45 H 4.539417 7.164355 6.068059 1.773115 0.000000 46 H 3.523769 6.454827 6.092446 4.758595 4.400916 47 H 4.916923 6.925445 6.014080 4.910571 4.845288 48 H 3.563211 5.188129 4.585725 4.419877 4.745975 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432175096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888088743 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000028 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2398 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3494. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2398 613. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000247 -0.000003008 -0.000001833 2 9 -0.000000443 -0.000001663 -0.000000878 3 9 0.000002138 0.000002568 0.000001268 4 8 0.000000716 0.000000638 0.000000490 5 7 -0.000002160 0.000000549 0.000000889 6 7 -0.000002314 0.000001538 0.000001289 7 7 -0.000002627 0.000002052 0.000001946 8 7 0.000000434 -0.000000854 -0.000000733 9 7 0.000000128 0.000002056 0.000001252 10 6 -0.000002725 0.000002453 0.000001796 11 6 -0.000002432 0.000001123 0.000001127 12 6 -0.000001391 -0.000000320 -0.000000057 13 6 0.000000001 -0.000000188 -0.000000134 14 6 0.000000827 -0.000001253 -0.000000994 15 6 0.000002265 -0.000001196 -0.000001160 16 6 0.000000458 -0.000001663 -0.000001006 17 6 -0.000000356 -0.000002545 -0.000001552 18 6 0.000000024 -0.000001367 -0.000000826 19 6 0.000000180 0.000001452 0.000000978 20 6 0.000000034 -0.000000646 -0.000000485 21 6 -0.000000690 -0.000001035 -0.000000494 22 6 -0.000000789 -0.000000281 -0.000000086 23 6 0.000000173 0.000000713 0.000000419 24 6 0.000000824 0.000001158 0.000000552 25 6 0.000000767 0.000000477 0.000000140 26 6 0.000000441 0.000000157 -0.000000038 27 6 0.000001183 0.000001215 0.000000601 28 6 0.000001437 0.000001567 0.000000718 29 6 0.000001131 0.000000808 0.000000305 30 6 0.000000423 -0.000000278 -0.000000199 31 6 0.000000115 -0.000000567 -0.000000380 32 1 -0.000003042 0.000003063 0.000002454 33 1 -0.000002358 0.000000714 0.000000752 34 1 0.000000569 0.000000473 0.000000186 35 1 0.000000343 -0.000001978 -0.000001343 36 1 -0.000000728 -0.000003114 -0.000001877 37 1 -0.000001282 -0.000001871 -0.000000938 38 1 -0.000001226 -0.000000628 -0.000000170 39 1 0.000001406 0.000001983 0.000001008 40 1 0.000001365 0.000000727 0.000000247 41 1 0.000001445 0.000001835 0.000000896 42 1 0.000001355 0.000001084 0.000000449 43 1 0.000000143 -0.000000873 -0.000000575 44 1 -0.000001876 -0.000001008 -0.000000362 45 1 -0.000001712 -0.000000668 -0.000000144 46 1 0.000002726 -0.000000447 -0.000000732 47 1 0.000002745 -0.000001949 -0.000001692 48 1 0.000002603 -0.000001004 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003114 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 0.000000047 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= -3.41D-11 DEPred=-2.73D-11 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00209 0.00282 0.00328 0.00444 0.00744 Eigenvalues --- 0.00864 0.00960 0.01426 0.01556 0.01654 Eigenvalues --- 0.01807 0.01893 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02156 0.02170 0.02180 0.02186 Eigenvalues --- 0.02196 0.02206 0.02214 0.02218 0.02228 Eigenvalues --- 0.02233 0.02240 0.02245 0.02290 0.02441 Eigenvalues --- 0.02478 0.02515 0.03112 0.03354 0.04680 Eigenvalues --- 0.04753 0.04887 0.05251 0.05456 0.05557 Eigenvalues --- 0.05634 0.06042 0.06195 0.06751 0.07174 Eigenvalues --- 0.07312 0.08457 0.08505 0.09350 0.12744 Eigenvalues --- 0.15110 0.15682 0.15743 0.15916 0.15979 Eigenvalues --- 0.15997 0.16000 0.16002 0.16003 0.16010 Eigenvalues --- 0.16018 0.16102 0.16182 0.16914 0.18550 Eigenvalues --- 0.19301 0.20500 0.21081 0.22019 0.22130 Eigenvalues --- 0.22656 0.22936 0.23393 0.23583 0.23969 Eigenvalues --- 0.24173 0.24715 0.24969 0.24981 0.25001 Eigenvalues --- 0.25188 0.25456 0.25790 0.25901 0.26682 Eigenvalues --- 0.27802 0.28656 0.29599 0.30129 0.30484 Eigenvalues --- 0.31710 0.33438 0.34396 0.34465 0.34582 Eigenvalues --- 0.34599 0.34768 0.34899 0.34960 0.35288 Eigenvalues --- 0.35360 0.35391 0.35419 0.35434 0.35458 Eigenvalues --- 0.35653 0.35910 0.35952 0.36511 0.37150 Eigenvalues --- 0.40862 0.41329 0.42060 0.42308 0.42571 Eigenvalues --- 0.43076 0.43786 0.45372 0.46062 0.46453 Eigenvalues --- 0.46750 0.46903 0.47204 0.47340 0.47726 Eigenvalues --- 0.47883 0.48335 0.49569 0.51165 0.52362 Eigenvalues --- 0.52576 0.54162 0.54661 0.56106 0.59394 Eigenvalues --- 0.64122 0.67396 1.25885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-3.47140749D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08726311D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 -0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 -0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 -0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 -0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 -0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 -0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89004 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00001 -0.00001 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09593 0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55337 -0.00000 0.00000 -0.00002 -0.00002 -1.55339 D15 2.59041 -0.00000 0.00000 -0.00002 -0.00002 2.59039 D16 0.54158 -0.00000 0.00000 -0.00002 -0.00002 0.54156 D17 1.48100 -0.00000 0.00000 -0.00002 -0.00002 1.48098 D18 -0.65840 -0.00000 0.00000 -0.00002 -0.00002 -0.65842 D19 -2.70723 -0.00000 0.00000 -0.00002 -0.00002 -2.70725 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00001 0.00001 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00002 -0.00002 0.94593 D31 3.06815 0.00000 0.00000 -0.00002 -0.00002 3.06814 D32 -1.10194 -0.00000 0.00000 -0.00002 -0.00002 -1.10195 D33 3.06661 0.00000 0.00000 -0.00001 -0.00001 3.06660 D34 -1.09437 0.00000 0.00000 -0.00001 -0.00001 -1.09438 D35 1.01872 -0.00000 0.00000 -0.00001 -0.00001 1.01871 D36 -1.11841 0.00000 0.00000 -0.00001 -0.00001 -1.11842 D37 1.00380 0.00000 0.00000 -0.00001 -0.00001 1.00379 D38 3.11689 -0.00000 0.00000 -0.00001 -0.00001 3.11688 D39 -1.04089 -0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00001 0.00001 -0.03433 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 0.00000 0.00000 0.00001 0.00001 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00001 0.00001 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98310 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 -0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 -0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81009 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27575 D68 -2.86785 -0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 -0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00003 0.00003 2.85479 D74 -0.28468 0.00000 0.00000 0.00003 0.00003 -0.28466 D75 -0.29985 0.00000 0.00000 0.00003 0.00003 -0.29983 D76 2.84388 0.00000 0.00000 0.00003 0.00003 2.84391 D77 3.13309 -0.00000 0.00000 0.00000 0.00000 3.13309 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02811 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 0.00000 0.00000 -0.00000 -0.00000 0.03254 D103 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.316356D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995286 7.984987 6.706997 2 9 0 -2.013256 10.796962 2.824110 3 9 0 2.464989 9.474899 0.055326 4 8 0 1.049349 8.394189 4.508633 5 7 0 1.082636 11.161253 5.094717 6 7 0 2.109821 10.877147 5.922000 7 7 0 2.698317 12.493199 4.451702 8 7 0 -0.529508 7.361460 6.476906 9 7 0 3.814727 4.262549 11.911971 10 6 0 3.050885 11.702710 5.498332 11 6 0 1.451431 12.117189 4.223883 12 6 0 -0.144337 10.404389 5.144983 13 6 0 -0.083829 9.167765 4.205477 14 6 0 -1.387561 8.322388 4.373125 15 6 0 -1.376797 7.100109 3.447923 16 6 0 -1.519750 7.874611 5.800606 17 6 0 -2.201348 7.297030 8.062446 18 6 0 -0.888213 7.035641 7.764943 19 6 0 3.015742 4.734973 11.210634 20 6 0 0.111600 6.450099 8.664307 21 6 0 -0.089924 6.416672 10.052582 22 6 0 0.857130 5.851876 10.892018 23 6 0 2.034207 5.314811 10.349165 24 6 0 2.251434 5.349840 8.964344 25 6 0 1.294786 5.913952 8.134133 26 6 0 0.063570 9.644277 2.769430 27 6 0 1.204413 9.322824 2.034218 28 6 0 1.351646 9.799478 0.739523 29 6 0 0.395571 10.598716 0.128772 30 6 0 -0.748004 10.925732 0.851694 31 6 0 -0.893008 10.448038 2.145213 32 1 0 4.024824 11.739390 5.967510 33 1 0 0.788574 12.504001 3.463073 34 1 0 0.848972 7.941040 5.352919 35 1 0 -2.242250 8.957270 4.125857 36 1 0 -2.739494 7.104866 8.980144 37 1 0 -0.985610 6.851346 10.484961 38 1 0 0.697364 5.831372 11.965100 39 1 0 3.163196 4.933187 8.548632 40 1 0 1.454082 5.936158 7.061429 41 1 0 1.973097 8.705228 2.482046 42 1 0 0.544959 10.954408 -0.884956 43 1 0 -1.528251 11.547350 0.425291 44 1 0 -0.975338 11.056843 4.874946 45 1 0 -0.275460 10.079376 6.178275 46 1 0 -0.498782 6.482918 3.651681 47 1 0 -2.274108 6.495440 3.601928 48 1 0 -1.346564 7.413059 2.401009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893710 0.000000 3 F 8.733794 5.428508 0.000000 4 O 4.621614 4.241519 4.796239 0.000000 5 N 5.414569 3.856541 5.490915 2.828648 0.000000 6 N 5.919706 5.157821 6.042376 3.047506 1.349156 7 N 7.604436 5.265472 5.337855 4.418622 2.190427 8 N 2.553779 5.229446 7.393938 2.726429 4.352917 9 N 9.344761 12.619554 13.021920 8.917801 10.076279 10 C 7.199898 5.798049 5.910392 3.991487 2.080886 11 C 6.558524 3.963132 5.038439 3.755460 1.344684 12 C 4.052320 3.005565 5.794579 2.422959 1.442510 13 C 4.016609 2.878393 4.880016 1.405139 2.474952 14 C 2.854046 2.985709 5.900323 2.441730 3.831673 15 C 3.744874 3.802755 5.648775 2.947190 5.025299 16 C 1.735204 4.200382 7.172678 2.922229 4.251201 17 C 1.714895 6.302782 9.520072 4.939673 5.875729 18 C 2.541705 6.310712 8.753978 4.025339 5.294811 19 C 8.183996 11.505317 12.133059 7.885010 9.079560 20 C 3.979910 7.584071 9.423503 4.682786 5.989980 21 C 4.700391 8.668158 10.762224 5.995322 6.961780 22 C 6.075004 9.888586 11.538865 6.873712 7.864416 23 C 6.759513 10.151965 11.111031 6.675652 7.918055 24 C 6.290285 9.249930 9.819996 5.528692 7.079028 25 C 4.972989 7.936200 8.906000 4.399553 6.067720 26 C 5.254929 2.375896 3.627928 2.357818 2.957478 27 C 6.423562 3.626350 2.351210 2.647478 3.572298 28 C 7.602562 4.082040 1.346480 4.033908 4.571052 29 C 7.848728 3.620304 2.356024 4.946772 5.044712 30 C 6.926964 2.346886 3.614200 4.797124 4.627090 31 C 5.594289 1.355584 4.073177 3.684671 3.620969 32 H 7.995269 6.872230 6.520347 4.708731 3.122896 33 H 6.727714 3.342531 4.857835 4.248736 2.133473 34 H 4.076001 4.769016 5.747062 0.978935 3.238988 35 H 2.859140 2.265271 6.244619 3.361279 4.105009 36 H 2.450966 7.214966 10.599815 6.001008 6.794078 37 H 4.426845 8.678282 11.294554 6.499071 7.204698 38 H 6.776530 10.749988 12.579448 7.892454 8.703921 39 H 7.115616 9.692763 9.656649 5.724375 7.419371 40 H 4.911231 7.321524 7.913918 3.566860 5.595315 41 H 6.561539 4.514795 2.592937 2.248802 3.694730 42 H 8.887551 4.508484 2.599922 5.991656 6.007360 43 H 7.369020 2.559814 4.514188 5.767160 5.363706 44 H 4.107664 2.313167 6.129204 3.365007 2.072307 45 H 3.473250 3.845164 6.735425 2.717108 2.046700 46 H 4.221813 4.646448 5.538018 2.604617 5.144905 47 H 3.518565 4.379057 6.626809 3.933538 5.938515 48 H 4.646172 3.474809 4.927611 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431031 6.391795 0.000000 9 N 9.085118 11.164478 7.616794 0.000000 10 C 1.321610 1.358164 5.711679 9.852625 0.000000 11 C 2.203357 1.322123 5.622916 11.242207 2.086688 12 C 2.430737 3.595059 3.343918 9.959343 3.466979 13 C 3.268110 4.342750 2.936113 9.932267 4.233658 14 C 4.599726 5.839198 2.466887 10.018996 5.691438 15 C 5.704698 6.833706 3.156096 10.326847 6.707644 16 C 4.712085 6.398670 1.304333 8.879888 5.969625 17 C 5.998744 8.002772 2.305024 7.760159 7.319198 18 C 5.209780 7.322957 1.376178 6.856057 6.514258 19 C 8.155774 10.294367 6.471121 1.163372 9.010050 20 C 5.577803 7.807445 2.454857 5.389419 6.800935 21 C 6.465015 8.721716 3.724422 4.831549 7.651672 22 C 7.177999 9.432646 4.867733 3.509080 8.254495 23 C 7.109507 9.313988 5.075017 2.592271 8.085139 24 C 6.310867 8.461159 4.238821 3.509214 7.280888 25 C 5.494645 7.669203 2.858274 4.832111 6.598565 26 C 3.955479 4.229455 4.394130 11.252565 4.539615 27 C 4.283753 4.257612 5.156638 11.401321 4.590578 28 C 5.347361 4.780160 6.511546 12.710151 5.399627 29 C 6.047948 5.251613 7.185709 13.808744 6.091114 30 C 5.820441 5.224380 6.662942 13.694753 6.051983 31 C 4.844093 4.732884 5.331291 12.482491 5.326528 32 H 2.100660 2.150703 6.337799 9.554261 1.081679 33 H 3.230893 2.150493 6.104610 12.184540 3.146808 34 H 3.245662 4.995440 1.870687 8.083821 4.361162 35 H 5.084543 6.084256 3.317759 10.924785 6.118694 36 H 6.862813 8.894419 3.349041 7.722188 8.172618 37 H 6.827106 9.044448 4.066048 5.637504 8.043352 38 H 7.998371 10.238891 5.828092 3.490270 9.046036 39 H 6.583271 8.611314 4.881047 3.490888 7.425860 40 H 5.112892 7.166141 2.511529 5.648129 6.184349 41 H 4.070529 4.330613 4.901801 10.585484 4.386856 42 H 6.984942 5.956908 8.262008 14.806543 6.898260 43 H 6.625598 5.913586 7.425713 14.613677 6.835816 44 H 3.262946 3.967114 4.052271 10.891597 4.125074 45 H 2.528177 4.201302 2.746050 9.134570 3.763258 46 H 5.591816 6.854556 2.958831 9.579603 6.576966 47 H 6.618227 7.837106 3.472624 10.541182 7.685543 48 H 6.028588 6.809862 4.157304 11.270449 6.879831 11 12 13 14 15 11 C 0.000000 12 C 2.515668 0.000000 13 C 3.325126 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811374 3.913723 2.553596 1.532998 0.000000 16 C 5.414188 2.953197 2.505704 1.501892 2.481009 17 C 7.163190 4.732712 4.781187 3.914677 4.691746 18 C 6.620813 4.331974 4.226439 3.661897 4.345059 19 C 10.283913 8.883721 8.850379 8.888765 9.227565 20 C 7.323143 5.299769 5.225425 4.916014 5.463378 21 C 8.297313 6.323715 6.461980 6.129588 6.763480 22 C 9.169044 7.399779 7.522657 7.323799 7.871663 23 C 9.172298 7.598248 7.554881 7.514457 7.902492 24 C 8.301144 6.773161 6.532750 6.569446 6.830697 25 C 7.334489 5.583020 5.284148 5.209676 5.523123 26 C 3.186987 2.502848 1.520204 2.534760 3.001299 27 C 3.558669 3.558900 2.529422 3.631761 3.688044 28 C 4.185989 4.691691 3.804272 4.784152 4.697491 29 C 4.493388 5.048925 4.347064 5.135734 5.137927 30 C 4.198660 4.366755 3.844404 4.425710 4.665959 31 C 3.550116 3.092092 2.557060 3.118744 3.624876 32 H 3.131345 4.454288 5.157426 6.596353 7.553062 33 H 1.080664 2.847371 3.527425 4.801005 5.821607 34 H 4.367825 2.664205 1.921353 2.471336 3.047987 35 H 4.861890 2.744815 2.170122 1.093028 2.158158 36 H 8.081413 5.685960 5.839996 4.953252 5.697582 37 H 8.536356 6.468943 6.753586 6.299212 7.052292 38 H 10.000328 8.254389 8.482543 8.257733 8.857435 39 H 8.558240 7.242834 6.880248 7.044922 7.164099 40 H 6.801236 5.117889 4.578746 4.582140 4.735619 41 H 3.866214 3.802882 2.723068 3.875148 3.838113 42 H 5.317329 6.094081 5.431388 6.189474 6.109223 43 H 4.861329 5.049463 4.694527 5.099566 5.379330 44 H 2.727164 1.090495 2.193535 2.810515 4.225317 45 H 3.309755 1.091108 2.181671 2.753604 4.188531 46 H 5.989636 4.211118 2.772594 2.166578 1.092407 47 H 6.772778 4.711350 3.507551 2.172200 1.092936 48 H 5.768924 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226048 0.000000 21 C 4.716916 3.032125 2.500736 3.716767 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760037 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717061 1.403020 26 C 3.850539 6.217350 5.715420 10.201495 6.704823 27 C 4.868682 7.214055 6.515481 10.418056 7.307864 28 C 6.128996 8.515352 7.874788 11.750003 8.692425 29 C 6.577150 8.977099 8.523773 12.808452 9.494579 30 C 5.864867 8.202112 7.933819 12.641160 9.044730 31 C 4.514114 6.830392 6.574636 11.406108 7.713063 32 H 6.760671 7.930229 7.035193 8.807409 7.110741 33 H 5.676590 7.563493 7.156861 11.195659 8.010048 34 H 2.411572 4.130465 3.107317 7.020440 3.705660 35 H 2.121070 4.272564 4.332322 9.781019 5.694211 36 H 3.491381 1.081063 2.215570 6.611674 2.942314 37 H 4.824475 2.746859 2.727994 4.584370 2.163250 38 H 6.862318 5.077538 4.648187 2.673236 3.408985 39 H 6.175241 5.882385 4.631241 2.673441 3.409786 40 H 3.767088 4.026931 2.681443 4.593204 2.153046 41 H 4.889043 7.109843 6.235673 9.645635 6.838942 42 H 7.644927 10.048613 9.603722 13.823510 10.567168 43 H 6.510230 8.766095 8.639193 13.541787 9.826112 44 H 3.358546 5.079316 4.952751 9.799781 6.063232 45 H 2.559664 3.873060 3.486733 8.044830 4.416087 46 H 2.756277 4.797537 4.168463 8.517333 5.049759 47 H 2.702842 4.532555 4.420771 9.432612 5.596547 48 H 3.435154 5.726777 5.396694 10.188785 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403082 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967767 8.999360 8.948747 7.848943 6.649154 27 C 8.626424 9.519911 9.267743 8.056520 6.988386 28 C 10.012720 10.904186 10.626540 9.394497 8.353490 29 C 10.779945 11.772553 11.621584 10.443288 9.318874 30 C 10.267475 11.363476 11.376515 10.290885 9.073304 31 C 8.911978 10.034654 10.110560 9.076326 7.823780 32 H 7.870851 8.303486 8.027246 7.276831 6.788452 33 H 9.013821 9.972197 10.032663 9.142537 8.093442 34 H 5.029121 5.919991 5.767524 4.660860 3.470301 35 H 6.798030 8.064153 8.383624 7.524474 6.151315 36 H 2.940061 4.261567 5.278896 5.290533 4.290621 37 H 1.085424 2.135492 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159207 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173528 8.950678 8.566809 7.304539 6.340143 42 H 11.858494 12.838630 12.658136 11.460016 10.359170 43 H 11.003517 12.152401 12.248222 11.207613 9.956453 44 H 7.008785 8.164238 8.485009 7.726909 6.498084 45 H 5.334799 6.432255 6.740324 6.042838 4.862284 46 H 6.414288 7.393186 7.255122 6.088674 4.861377 47 H 6.810859 7.960166 8.092012 7.109743 5.797932 48 H 7.817832 8.910151 8.888500 7.764009 6.487893 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397743 1.386510 32 H 5.505338 5.409741 6.183929 6.968750 7.043685 33 H 3.030643 3.512042 3.879332 3.860328 3.416330 34 H 3.192536 3.612401 4.998989 5.878820 5.632029 35 H 2.762007 4.048218 5.009258 5.062523 4.102166 36 H 7.271777 8.289730 9.586772 10.019102 9.199823 37 H 8.272283 9.073008 10.446426 11.099599 10.462166 38 H 9.974983 10.538964 11.924241 12.763907 12.310540 39 H 8.074727 8.095883 9.377882 10.519126 10.509564 40 H 5.839942 6.066687 7.409604 8.421498 8.264735 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383432 2.165392 1.084902 44 H 2.740050 3.978427 4.908926 4.961395 4.031802 45 H 3.453183 4.464930 5.683822 6.108722 5.414063 46 H 3.329984 3.685393 4.785845 5.490951 5.257436 47 H 4.009110 4.748887 5.679447 6.002239 5.433256 48 H 2.665060 3.207682 3.966847 4.283283 3.885554 31 32 33 34 35 31 C 0.000000 32 H 6.361023 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989110 4.939209 0.000000 35 H 2.822374 7.099866 4.712164 3.477651 0.000000 36 H 7.829597 8.735604 8.487402 5.170400 5.219459 37 H 9.082740 8.330953 9.187337 5.557966 6.815590 38 H 10.966908 9.052500 10.808181 6.942235 8.936794 39 H 9.373907 7.330006 9.424382 4.961390 8.060584 40 H 7.073547 6.440720 7.518486 2.702724 5.604245 41 H 3.371261 5.056103 4.098315 3.176405 4.531533 42 H 3.392062 7.725409 4.622331 6.934255 6.071684 43 H 2.137792 7.847912 3.938398 6.552723 4.573019 44 H 2.798011 5.163447 2.683103 3.642087 2.564061 45 H 4.096689 4.614381 3.792532 2.553046 3.056109 46 H 4.259933 7.311400 6.160057 2.614721 3.063811 47 H 4.433112 8.530623 6.745526 3.861264 2.517165 48 H 3.079325 7.764591 5.621787 3.716572 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324835 0.000000 38 H 4.726917 2.462429 0.000000 39 H 6.304296 4.964000 4.308053 0.000000 40 H 4.757460 4.302352 4.962821 2.477659 0.000000 41 H 8.185044 8.731407 9.990739 7.242105 5.376604 42 H 11.087236 12.184120 13.834474 11.493600 9.442160 43 H 9.715363 11.115030 13.068778 11.478044 9.187933 44 H 5.965150 7.011318 8.965142 8.253642 6.074883 45 H 4.771755 5.428816 7.244258 6.627685 4.575754 46 H 5.813788 6.860500 8.424264 6.308080 3.967242 47 H 5.432604 7.011636 8.900184 7.514971 5.116673 48 H 6.732031 8.111479 9.907129 8.017540 5.634214 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958043 4.510626 0.000000 45 H 4.539427 7.164356 6.068052 1.773115 0.000000 46 H 3.523761 6.454819 6.092443 4.758600 4.400915 47 H 4.916915 6.925436 6.014077 4.910578 4.845281 48 H 3.563203 5.188120 4.585721 4.419880 4.745971 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326837 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431813497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887727427 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000023 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3292. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1096 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3292. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2842 877. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000238 -0.000003018 -0.000001873 2 9 -0.000000506 -0.000001605 -0.000001070 3 9 0.000002210 0.000002581 0.000001222 4 8 0.000000611 0.000000853 0.000000081 5 7 -0.000001952 0.000001053 0.000000608 6 7 -0.000002068 0.000001369 0.000001385 7 7 -0.000003038 0.000002214 0.000001600 8 7 0.000000233 -0.000000819 -0.000000595 9 7 0.000000110 0.000002064 0.000001244 10 6 -0.000002775 0.000002089 0.000002143 11 6 -0.000002555 0.000001092 0.000001206 12 6 -0.000001453 -0.000000543 -0.000000035 13 6 0.000000174 -0.000000076 -0.000000203 14 6 0.000000749 -0.000001340 -0.000000896 15 6 0.000002296 -0.000001072 -0.000001008 16 6 0.000000415 -0.000001804 -0.000001173 17 6 -0.000000390 -0.000002475 -0.000001641 18 6 0.000000124 -0.000001453 -0.000000812 19 6 0.000000182 0.000001455 0.000000928 20 6 0.000000040 -0.000000614 -0.000000361 21 6 -0.000000697 -0.000000999 -0.000000666 22 6 -0.000000439 -0.000000401 -0.000000146 23 6 -0.000000074 0.000000820 0.000000529 24 6 0.000000754 0.000001131 0.000000598 25 6 0.000000787 0.000000421 0.000000176 26 6 0.000000567 0.000000107 0.000000084 27 6 0.000001227 0.000001216 0.000000555 28 6 0.000001245 0.000001554 0.000000922 29 6 0.000001186 0.000000820 0.000000264 30 6 0.000000510 -0.000000282 -0.000000258 31 6 0.000000027 -0.000000560 -0.000000348 32 1 -0.000002948 0.000003110 0.000002455 33 1 -0.000002240 0.000000677 0.000000907 34 1 0.000000586 0.000000358 0.000000332 35 1 0.000000345 -0.000002017 -0.000001319 36 1 -0.000000639 -0.000003130 -0.000001820 37 1 -0.000001294 -0.000001813 -0.000000943 38 1 -0.000001207 -0.000000605 -0.000000199 39 1 0.000001385 0.000001955 0.000001033 40 1 0.000001324 0.000000714 0.000000233 41 1 0.000001450 0.000001814 0.000000927 42 1 0.000001338 0.000001080 0.000000491 43 1 0.000000117 -0.000000870 -0.000000578 44 1 -0.000001826 -0.000001048 -0.000000368 45 1 -0.000001698 -0.000000530 -0.000000062 46 1 0.000002720 -0.000000460 -0.000000751 47 1 0.000002721 -0.000002008 -0.000001722 48 1 0.000002601 -0.000001005 -0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003130 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 0.000000338 RMS 0.000000068 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= -3.32D-11 DEPred=-1.32D-11 R= 2.52D+00 Trust test= 2.52D+00 RLast= 9.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00230 0.00290 0.00342 0.00466 0.00672 Eigenvalues --- 0.00873 0.00965 0.01466 0.01543 0.01653 Eigenvalues --- 0.01807 0.01895 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02157 0.02170 0.02180 0.02187 Eigenvalues --- 0.02196 0.02205 0.02215 0.02220 0.02229 Eigenvalues --- 0.02233 0.02240 0.02248 0.02290 0.02437 Eigenvalues --- 0.02484 0.02533 0.03111 0.03357 0.04687 Eigenvalues --- 0.04757 0.04895 0.05246 0.05443 0.05549 Eigenvalues --- 0.05635 0.06035 0.06193 0.06730 0.07171 Eigenvalues --- 0.07265 0.08458 0.08500 0.09360 0.12709 Eigenvalues --- 0.14830 0.15697 0.15734 0.15912 0.15979 Eigenvalues --- 0.15998 0.16000 0.16002 0.16003 0.16011 Eigenvalues --- 0.16018 0.16104 0.16169 0.16859 0.18514 Eigenvalues --- 0.19192 0.20543 0.21035 0.22014 0.22151 Eigenvalues --- 0.22669 0.22938 0.23375 0.23618 0.23963 Eigenvalues --- 0.24191 0.24712 0.24970 0.24983 0.24992 Eigenvalues --- 0.25174 0.25434 0.25795 0.25932 0.26650 Eigenvalues --- 0.28027 0.28646 0.29591 0.30138 0.30463 Eigenvalues --- 0.31669 0.33452 0.34389 0.34458 0.34556 Eigenvalues --- 0.34596 0.34777 0.34887 0.34966 0.35288 Eigenvalues --- 0.35360 0.35392 0.35416 0.35433 0.35457 Eigenvalues --- 0.35653 0.35911 0.35943 0.36517 0.37133 Eigenvalues --- 0.40796 0.41353 0.42063 0.42303 0.42600 Eigenvalues --- 0.43060 0.43728 0.45372 0.46077 0.46415 Eigenvalues --- 0.46717 0.46941 0.47149 0.47329 0.47695 Eigenvalues --- 0.47891 0.48265 0.49563 0.50969 0.52294 Eigenvalues --- 0.52579 0.54180 0.54692 0.56099 0.59435 Eigenvalues --- 0.63894 0.67300 1.25845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-6.05560789D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29943105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 -0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 -0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 -0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 -0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 -0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 -0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 -0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00001 0.00001 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06149 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09593 D14 -1.55339 0.00000 0.00000 0.00002 0.00002 -1.55337 D15 2.59039 0.00000 0.00000 0.00002 0.00002 2.59041 D16 0.54156 0.00000 0.00000 0.00002 0.00002 0.54158 D17 1.48098 0.00000 0.00000 0.00002 0.00002 1.48100 D18 -0.65842 0.00000 0.00000 0.00002 0.00002 -0.65840 D19 -2.70725 0.00000 0.00000 0.00002 0.00002 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00001 -0.00001 3.13457 D28 0.01492 0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94593 -0.00000 0.00000 0.00002 0.00002 0.94595 D31 3.06814 0.00000 0.00000 0.00001 0.00001 3.06815 D32 -1.10195 0.00000 0.00000 0.00002 0.00002 -1.10194 D33 3.06660 -0.00000 0.00000 0.00001 0.00001 3.06661 D34 -1.09438 0.00000 0.00000 0.00001 0.00001 -1.09437 D35 1.01871 0.00000 0.00000 0.00001 0.00001 1.01872 D36 -1.11842 -0.00000 0.00000 0.00001 0.00001 -1.11841 D37 1.00379 0.00000 0.00000 0.00001 0.00001 1.00380 D38 3.11688 0.00000 0.00000 0.00001 0.00001 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 -0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03433 -0.00000 0.00000 -0.00001 -0.00001 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 -0.00001 -0.00001 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00001 -0.00001 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 -0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81009 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32951 0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27575 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28468 D75 -0.29983 -0.00000 0.00000 -0.00002 -0.00002 -0.29985 D76 2.84391 -0.00000 0.00000 -0.00002 -0.00002 2.84389 D77 3.13309 0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02811 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.683940D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995281 7.984997 6.707002 2 9 0 -2.013256 10.796951 2.824104 3 9 0 2.465014 9.474916 0.055346 4 8 0 1.049351 8.394184 4.508636 5 7 0 1.082625 11.161262 5.094711 6 7 0 2.109829 10.877154 5.921970 7 7 0 2.698277 12.493236 4.451686 8 7 0 -0.529509 7.361450 6.476905 9 7 0 3.814718 4.262525 11.911967 10 6 0 3.050876 11.702735 5.498295 11 6 0 1.451390 12.117216 4.223886 12 6 0 -0.144339 10.404383 5.144988 13 6 0 -0.083827 9.167760 4.205480 14 6 0 -1.387558 8.322381 4.373125 15 6 0 -1.376790 7.100102 3.447923 16 6 0 -1.519749 7.874605 5.800606 17 6 0 -2.201344 7.297040 8.062451 18 6 0 -0.888212 7.035640 7.764945 19 6 0 3.015735 4.734953 11.210631 20 6 0 0.111599 6.450094 8.664308 21 6 0 -0.089907 6.416702 10.052587 22 6 0 0.857145 5.851901 10.892022 23 6 0 2.034201 5.314796 10.349164 24 6 0 2.251411 5.349791 8.964340 25 6 0 1.294765 5.913909 8.134129 26 6 0 0.063576 9.644275 2.769434 27 6 0 1.204425 9.322829 2.034229 28 6 0 1.351664 9.799487 0.739536 29 6 0 0.395589 10.598722 0.128781 30 6 0 -0.747992 10.925731 0.851696 31 6 0 -0.893002 10.448033 2.145213 32 1 0 4.024824 11.739418 5.967454 33 1 0 0.788514 12.504034 3.463096 34 1 0 0.848974 7.941032 5.352920 35 1 0 -2.242248 8.957261 4.125855 36 1 0 -2.739487 7.104884 8.980153 37 1 0 -0.985577 6.851407 10.484968 38 1 0 0.697393 5.831425 11.965107 39 1 0 3.163157 4.933107 8.548624 40 1 0 1.454047 5.936090 7.061423 41 1 0 1.973110 8.705237 2.482061 42 1 0 0.544982 10.954417 -0.884946 43 1 0 -1.528240 11.547346 0.425289 44 1 0 -0.975349 11.056829 4.874957 45 1 0 -0.275451 10.079369 6.178280 46 1 0 -0.498774 6.482913 3.651683 47 1 0 -2.274100 6.495431 3.601926 48 1 0 -1.346554 7.413052 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893706 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621612 4.241521 4.796235 0.000000 5 N 5.414560 3.856535 5.490898 2.828658 0.000000 6 N 5.919713 5.157814 6.042325 3.047501 1.349156 7 N 7.604425 5.265449 5.337834 4.418645 2.190427 8 N 2.553779 5.229449 7.393939 2.726431 4.352931 9 N 9.344761 12.619559 13.021912 8.917801 10.076303 10 C 7.199901 5.798033 5.910339 3.991495 2.080886 11 C 6.558505 3.963113 5.038443 3.755487 1.344683 12 C 4.052307 3.005572 5.794573 2.422960 1.442510 13 C 4.016604 2.878396 4.880015 1.405139 2.474953 14 C 2.854046 2.985710 5.900328 2.441730 3.831675 15 C 3.744883 3.802753 5.648785 2.947188 5.025301 16 C 1.735204 4.200384 7.172680 2.922229 4.251206 17 C 1.714895 6.302780 9.520072 4.939670 5.875724 18 C 2.541705 6.310713 8.753976 4.025337 5.294818 19 C 8.183995 11.505321 12.133051 7.885010 9.079583 20 C 3.979910 7.584073 9.423499 4.682785 5.989992 21 C 4.700392 8.668150 10.762208 5.995309 6.961768 22 C 6.075005 9.888581 11.538848 6.873701 7.864411 23 C 6.759512 10.151969 11.111025 6.675652 7.918076 24 C 6.290284 9.249943 9.820003 5.528705 7.079073 25 C 4.972987 7.936213 8.906009 4.399568 6.067765 26 C 5.254926 2.375897 3.627928 2.357817 2.957469 27 C 6.423561 3.626350 2.351210 2.647474 3.572286 28 C 7.602563 4.082040 1.346480 4.033904 4.571035 29 C 7.848730 3.620304 2.356024 4.946769 5.044694 30 C 6.926964 2.346885 3.614200 4.797122 4.627074 31 C 5.594286 1.355584 4.073177 3.684670 3.620958 32 H 7.995279 6.872213 6.520275 4.708734 3.122896 33 H 6.727684 3.342508 4.857877 4.248771 2.133473 34 H 4.075999 4.769020 5.747058 0.978935 3.239004 35 H 2.859139 2.265272 6.244624 3.361279 4.105007 36 H 2.450968 7.214964 10.599814 6.001004 6.794070 37 H 4.426846 8.678265 11.294529 6.499049 7.204663 38 H 6.776532 10.749977 12.579424 7.892437 8.703901 39 H 7.115614 9.692784 9.656666 5.724398 7.419437 40 H 4.911228 7.321546 7.913941 3.566893 5.595385 41 H 6.561538 4.514796 2.592937 2.248798 3.694721 42 H 8.887553 4.508484 2.599922 5.991653 6.007341 43 H 7.369020 2.559813 4.514188 5.767158 5.363690 44 H 4.107636 2.313177 6.129208 3.365007 2.072306 45 H 3.473243 3.845178 6.735416 2.717105 2.046701 46 H 4.221821 4.646448 5.538029 2.604614 5.144910 47 H 3.518580 4.379055 6.626821 3.933537 5.938517 48 H 4.646180 3.474806 4.927623 3.338423 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431054 6.391819 0.000000 9 N 9.085154 11.164535 7.616793 0.000000 10 C 1.321610 1.358165 5.711706 9.852683 0.000000 11 C 2.203357 1.322123 5.622933 11.242245 2.086688 12 C 2.430739 3.595058 3.343920 9.959345 3.466979 13 C 3.268102 4.342754 2.936114 9.932267 4.233655 14 C 4.599729 5.839200 2.466886 10.018994 5.691440 15 C 5.704694 6.833711 3.156093 10.326841 6.707643 16 C 4.712098 6.398679 1.304333 8.879887 5.969639 17 C 5.998757 8.002772 2.305024 7.760158 7.319211 18 C 5.209802 7.322974 1.376178 6.856057 6.514283 19 C 8.155810 10.294420 6.471120 1.163372 9.010105 20 C 5.577831 7.807474 2.454856 5.389419 6.800972 21 C 6.465019 8.721716 3.724419 4.831549 7.651682 22 C 7.178009 9.432658 4.867731 3.509080 8.254514 23 C 7.109542 9.314035 5.075016 2.592271 8.085191 24 C 6.310927 8.461238 4.238823 3.509214 7.280968 25 C 5.494705 7.669275 2.858276 4.832110 6.598640 26 C 3.955455 4.229444 4.394131 11.252564 4.539593 27 C 4.283714 4.257602 5.156638 11.401317 4.590543 28 C 5.347316 4.780136 6.511547 12.710145 5.399579 29 C 6.047907 5.251577 7.185710 13.808741 6.091066 30 C 5.820411 5.224344 6.662944 13.694752 6.051944 31 C 4.844072 4.732859 5.331292 12.482492 5.326501 32 H 2.100660 2.150703 6.337830 9.554334 1.081679 33 H 3.230893 2.150493 6.104622 12.184572 3.146808 34 H 3.245672 4.995469 1.870688 8.083820 4.361183 35 H 5.084545 6.084248 3.317759 10.924785 6.118691 36 H 6.862825 8.894416 3.349041 7.722185 8.172629 37 H 6.827088 9.044419 4.066043 5.637505 8.043335 38 H 7.998367 10.238885 5.828089 3.490270 9.046039 39 H 6.583351 8.611421 4.881050 3.490887 7.425966 40 H 5.112976 7.166241 2.511535 5.648130 6.184450 41 H 4.070490 4.330615 4.901800 10.585478 4.386826 42 H 6.984899 5.956868 8.262009 14.806538 6.898206 43 H 6.625571 5.913545 7.425715 14.613678 6.835776 44 H 3.262950 3.967109 4.052264 10.891594 4.125074 45 H 2.528185 4.201303 2.746053 9.134567 3.763263 46 H 5.591812 6.854570 2.958826 9.579594 6.576969 47 H 6.618228 7.837110 3.472621 10.541175 7.685545 48 H 6.028577 6.809861 4.157301 11.270442 6.879822 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953195 2.505703 1.501892 2.481009 17 C 7.163180 4.732699 4.781182 3.914677 4.691753 18 C 6.620819 4.331968 4.226436 3.661897 4.345059 19 C 10.283948 8.883723 8.850379 8.888764 9.227559 20 C 7.323159 5.299766 5.225423 4.916013 5.463377 21 C 8.297301 6.323693 6.461967 6.129583 6.763482 22 C 9.169042 7.399761 7.522645 7.323795 7.871663 23 C 9.172329 7.598248 7.554881 7.514455 7.902487 24 C 8.301203 6.773180 6.532762 6.569448 6.830687 25 C 7.334545 5.583041 5.284160 5.209678 5.523114 26 C 3.186989 2.502848 1.520204 2.534762 3.001302 27 C 3.558678 3.558897 2.529421 3.631764 3.688051 28 C 4.185989 4.691687 3.804271 4.784156 4.697499 29 C 4.493377 5.048923 4.347065 5.135738 5.137935 30 C 4.198641 4.366756 3.844404 4.425713 4.665963 31 C 3.550103 3.092094 2.557061 3.118745 3.624878 32 H 3.131345 4.454289 5.157421 6.596355 7.553060 33 H 1.080664 2.847369 3.527441 4.801007 5.821619 34 H 4.367853 2.664208 1.921353 2.471336 3.047983 35 H 4.861882 2.744816 2.170122 1.093028 2.158158 36 H 8.081398 5.685945 5.839990 4.953252 5.697590 37 H 8.536316 6.468903 6.753563 6.299204 7.052297 38 H 10.000309 8.254361 8.482526 8.257728 8.857437 39 H 8.558325 7.242867 6.880268 7.044926 7.164086 40 H 6.801319 5.117929 4.578773 4.582145 4.735604 41 H 3.866232 3.802876 2.723066 3.875151 3.838121 42 H 5.317315 6.094079 5.431388 6.189478 6.109231 43 H 4.861305 5.049465 4.694528 5.099568 5.379333 44 H 2.727155 1.090495 2.193534 2.810508 4.225312 45 H 3.309752 1.091109 2.181672 2.753611 4.188535 46 H 5.989652 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233532 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032128 2.500736 3.716767 1.403224 22 C 5.971891 4.410131 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451131 2.424764 25 C 4.148633 3.760448 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201494 6.704822 27 C 4.868683 7.214052 6.515479 10.418052 7.307861 28 C 6.128998 8.515350 7.874786 11.749998 8.692422 29 C 6.577153 8.977098 8.523773 12.808449 9.494577 30 C 5.864869 8.202111 7.933819 12.641159 9.044729 31 C 4.514115 6.830389 6.574635 11.406108 7.713063 32 H 6.760688 7.930252 7.035227 8.807479 7.110787 33 H 5.676588 7.563472 7.156860 11.195688 8.010057 34 H 2.411573 4.130463 3.107316 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942312 37 H 4.824471 2.746865 2.727993 4.584371 2.163249 38 H 6.862316 5.077541 4.648186 2.673236 3.408985 39 H 6.175243 5.882382 4.631241 2.673440 3.409785 40 H 3.767090 4.026925 2.681442 4.593205 2.153046 41 H 4.889044 7.109841 6.235670 9.645629 6.838938 42 H 7.644930 10.048613 9.603721 13.823507 10.567166 43 H 6.510232 8.766094 8.639193 13.541787 9.826112 44 H 3.358533 5.079291 4.952735 9.799777 6.063221 45 H 2.559668 3.873050 3.486727 8.044827 4.416082 46 H 2.756278 4.797543 4.168464 8.517325 5.049756 47 H 2.702843 4.532567 4.420774 9.432605 5.596547 48 H 3.435154 5.726783 5.396695 10.188778 6.502492 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967753 8.999349 8.948746 7.848953 6.649166 27 C 8.626409 9.519897 9.267740 8.056528 6.988396 28 C 10.012705 10.904171 10.626535 9.394505 8.353500 29 C 10.779932 11.772540 11.621582 10.443297 9.318884 30 C 10.267464 11.363466 11.376515 10.290895 9.073316 31 C 8.911966 10.034645 10.110561 9.076337 7.823792 32 H 7.870872 8.303518 8.027311 7.276926 6.788538 33 H 9.013802 9.972188 10.032687 9.142590 8.093491 34 H 5.029110 5.919982 5.767524 4.660871 3.470315 35 H 6.798026 8.064150 8.383623 7.524476 6.151318 36 H 2.940065 4.261570 5.278893 5.290526 4.290614 37 H 1.085424 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150504 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173511 8.950662 8.566804 7.304547 6.340153 42 H 11.858481 12.838617 12.658132 11.460024 10.359180 43 H 11.003507 12.152392 12.248222 11.207624 9.956464 44 H 7.008755 8.164214 8.485003 7.726921 6.498096 45 H 5.334774 6.432233 6.740320 6.042853 4.862302 46 H 6.414290 7.393186 7.255116 6.088662 4.861365 47 H 6.810868 7.960172 8.092007 7.109728 5.797917 48 H 7.817832 8.910149 8.888494 7.764000 6.487885 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505310 5.409696 6.183869 6.968690 7.043638 33 H 3.030664 3.512081 3.879367 3.860345 3.416329 34 H 3.192536 3.612398 4.998986 5.878818 5.632029 35 H 2.762008 4.048222 5.009262 5.062528 4.102169 36 H 7.271773 8.289728 9.586770 10.019101 9.199822 37 H 8.272260 9.072983 10.446401 11.099577 10.462145 38 H 9.974966 10.538943 11.924220 12.763888 12.310524 39 H 8.074747 8.095902 9.377900 10.519144 10.509583 40 H 5.839967 6.066712 7.409627 8.421520 8.264757 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740054 3.978430 4.908930 4.961403 4.031812 45 H 3.453184 4.464925 5.683817 6.108721 5.414067 46 H 3.329987 3.685400 4.785853 5.490958 5.257440 47 H 4.009113 4.748894 5.679457 6.002247 5.433261 48 H 2.665063 3.207690 3.966857 4.283291 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360991 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989129 4.939239 0.000000 35 H 2.822376 7.099864 4.712151 3.477652 0.000000 36 H 7.829594 8.735626 8.487374 5.170398 5.219459 37 H 9.082719 8.330948 9.187289 5.557947 6.815582 38 H 10.966893 9.052515 10.808155 6.942221 8.936789 39 H 9.373927 7.330128 9.424461 4.961409 8.060589 40 H 7.073569 6.440829 7.518563 2.702756 5.604251 41 H 3.371261 5.056061 4.098361 3.176401 4.531536 42 H 3.392062 7.725342 4.622347 6.934253 6.071689 43 H 2.137792 7.847866 3.938385 6.552723 4.573022 44 H 2.798019 5.163449 2.683089 3.642086 2.564054 45 H 4.096695 4.614388 3.792525 2.553045 3.056120 46 H 4.259935 7.311400 6.160079 2.614716 3.063811 47 H 4.433114 8.530625 6.745531 3.861261 2.517165 48 H 3.079326 7.764577 5.621801 3.716568 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726922 2.462430 0.000000 39 H 6.304288 4.964000 4.308053 0.000000 40 H 4.757450 4.302352 4.962821 2.477660 0.000000 41 H 8.185041 8.731382 9.990716 7.242124 5.376630 42 H 11.087236 12.184098 13.834454 11.493618 9.442181 43 H 9.715362 11.115010 13.068763 11.478063 9.187954 44 H 5.965122 7.011270 8.965107 8.253668 6.074913 45 H 4.771742 5.428773 7.244226 6.627712 4.575792 46 H 5.813796 6.860506 8.424266 6.308063 3.967222 47 H 5.432619 7.011653 8.900195 7.514948 5.116646 48 H 6.732039 8.111481 9.907129 8.017529 5.634202 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958051 4.510636 0.000000 45 H 4.539417 7.164355 6.068059 1.773115 0.000000 46 H 3.523769 6.454826 6.092446 4.758595 4.400916 47 H 4.916923 6.925445 6.014080 4.910571 4.845288 48 H 3.563212 5.188129 4.585724 4.419877 4.745975 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431492571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887406276 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1336. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1336. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2497 512. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000248 -0.000003023 -0.000001844 2 9 -0.000000425 -0.000001679 -0.000000873 3 9 0.000002144 0.000002566 0.000001261 4 8 0.000000703 0.000000628 0.000000519 5 7 -0.000002248 0.000000639 0.000000982 6 7 -0.000002286 0.000001481 0.000001130 7 7 -0.000002636 0.000002209 0.000002021 8 7 0.000000424 -0.000000872 -0.000000742 9 7 0.000000126 0.000002064 0.000001245 10 6 -0.000002708 0.000002412 0.000001843 11 6 -0.000002363 0.000000909 0.000001043 12 6 -0.000001411 -0.000000312 -0.000000033 13 6 0.000000046 -0.000000148 -0.000000161 14 6 0.000000789 -0.000001274 -0.000000988 15 6 0.000002297 -0.000001170 -0.000001150 16 6 0.000000490 -0.000001624 -0.000001008 17 6 -0.000000378 -0.000002540 -0.000001532 18 6 0.000000037 -0.000001342 -0.000000854 19 6 0.000000166 0.000001449 0.000000973 20 6 0.000000034 -0.000000665 -0.000000458 21 6 -0.000000689 -0.000001017 -0.000000504 22 6 -0.000000751 -0.000000305 -0.000000093 23 6 0.000000162 0.000000723 0.000000424 24 6 0.000000828 0.000001158 0.000000573 25 6 0.000000758 0.000000463 0.000000142 26 6 0.000000418 0.000000179 -0.000000027 27 6 0.000001185 0.000001225 0.000000593 28 6 0.000001441 0.000001557 0.000000740 29 6 0.000001120 0.000000814 0.000000297 30 6 0.000000424 -0.000000277 -0.000000205 31 6 0.000000116 -0.000000568 -0.000000345 32 1 -0.000003049 0.000003078 0.000002441 33 1 -0.000002360 0.000000709 0.000000743 34 1 0.000000587 0.000000449 0.000000195 35 1 0.000000333 -0.000001978 -0.000001349 36 1 -0.000000720 -0.000003121 -0.000001876 37 1 -0.000001285 -0.000001866 -0.000000942 38 1 -0.000001227 -0.000000627 -0.000000172 39 1 0.000001403 0.000001985 0.000001010 40 1 0.000001361 0.000000738 0.000000235 41 1 0.000001446 0.000001835 0.000000888 42 1 0.000001355 0.000001085 0.000000447 43 1 0.000000145 -0.000000874 -0.000000576 44 1 -0.000001889 -0.000001006 -0.000000380 45 1 -0.000001723 -0.000000668 -0.000000137 46 1 0.000002720 -0.000000449 -0.000000735 47 1 0.000002739 -0.000001950 -0.000001690 48 1 0.000002603 -0.000001002 -0.000001073 ------------------------------------------------------------------- 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 0.000000323 RMS 0.000000053 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= 2.41D-11 DEPred=-1.68D-11 R=-1.43D+00 Trust test=-1.43D+00 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00211 0.00283 0.00328 0.00446 0.00739 Eigenvalues --- 0.00865 0.00959 0.01433 0.01562 0.01654 Eigenvalues --- 0.01808 0.01894 0.02044 0.02064 0.02125 Eigenvalues --- 0.02137 0.02156 0.02170 0.02180 0.02189 Eigenvalues --- 0.02196 0.02206 0.02216 0.02220 0.02228 Eigenvalues --- 0.02233 0.02241 0.02246 0.02290 0.02438 Eigenvalues --- 0.02479 0.02516 0.03111 0.03384 0.04682 Eigenvalues --- 0.04750 0.04887 0.05254 0.05454 0.05557 Eigenvalues --- 0.05634 0.06045 0.06225 0.06750 0.07176 Eigenvalues --- 0.07313 0.08455 0.08504 0.09344 0.12749 Eigenvalues --- 0.15130 0.15679 0.15746 0.15918 0.15980 Eigenvalues --- 0.15997 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16018 0.16102 0.16172 0.16924 0.18555 Eigenvalues --- 0.19306 0.20510 0.21073 0.22017 0.22122 Eigenvalues --- 0.22652 0.22936 0.23401 0.23598 0.23972 Eigenvalues --- 0.24180 0.24714 0.24968 0.24976 0.24998 Eigenvalues --- 0.25186 0.25450 0.25792 0.25908 0.26691 Eigenvalues --- 0.27867 0.28801 0.29605 0.30131 0.30495 Eigenvalues --- 0.31747 0.33449 0.34394 0.34465 0.34588 Eigenvalues --- 0.34604 0.34777 0.34903 0.34959 0.35288 Eigenvalues --- 0.35360 0.35391 0.35420 0.35433 0.35458 Eigenvalues --- 0.35654 0.35910 0.35960 0.36514 0.37161 Eigenvalues --- 0.40821 0.41334 0.42073 0.42309 0.42597 Eigenvalues --- 0.43078 0.43794 0.45372 0.46108 0.46458 Eigenvalues --- 0.46771 0.46939 0.47189 0.47358 0.47740 Eigenvalues --- 0.47895 0.48350 0.49569 0.51327 0.52392 Eigenvalues --- 0.52513 0.54154 0.54680 0.56128 0.59398 Eigenvalues --- 0.64142 0.67430 1.25862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-3.86796474D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10790465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 -0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 -0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 -0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 -0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 -0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 -0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 -0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 -0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00001 -0.00001 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09593 D14 -1.55337 -0.00000 0.00000 -0.00002 -0.00002 -1.55339 D15 2.59041 0.00000 0.00000 -0.00002 -0.00002 2.59039 D16 0.54158 -0.00000 0.00000 -0.00002 -0.00002 0.54156 D17 1.48100 -0.00000 0.00000 -0.00002 -0.00002 1.48098 D18 -0.65840 -0.00000 0.00000 -0.00002 -0.00002 -0.65842 D19 -2.70723 -0.00000 0.00000 -0.00002 -0.00002 -2.70725 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00001 0.00001 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 0.00000 0.00000 -0.00001 -0.00001 0.94593 D31 3.06815 0.00000 0.00000 -0.00001 -0.00001 3.06814 D32 -1.10194 -0.00000 0.00000 -0.00002 -0.00002 -1.10195 D33 3.06661 0.00000 0.00000 -0.00001 -0.00001 3.06660 D34 -1.09437 0.00000 0.00000 -0.00001 -0.00001 -1.09438 D35 1.01872 -0.00000 0.00000 -0.00001 -0.00001 1.01871 D36 -1.11841 0.00000 0.00000 -0.00001 -0.00001 -1.11842 D37 1.00380 0.00000 0.00000 -0.00001 -0.00001 1.00379 D38 3.11689 -0.00000 0.00000 -0.00001 -0.00001 3.11688 D39 -1.04089 -0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00001 0.00001 -0.03433 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 0.00000 0.00000 0.00001 0.00001 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00001 0.00001 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 -0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98310 D59 3.07741 0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 -0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 -0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 -0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 -0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 -0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00002 0.00002 2.85479 D74 -0.28468 0.00000 0.00000 0.00002 0.00002 -0.28466 D75 -0.29985 0.00000 0.00000 0.00002 0.00002 -0.29983 D76 2.84389 0.00000 0.00000 0.00002 0.00002 2.84391 D77 3.13309 -0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02811 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 0.00000 0.00000 -0.00000 -0.00000 0.03254 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 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 0.000026 0.000004 NO Predicted change in Energy=-1.190125D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995286 7.984988 6.706997 2 9 0 -2.013256 10.796961 2.824111 3 9 0 2.464990 9.474900 0.055327 4 8 0 1.049349 8.394188 4.508633 5 7 0 1.082635 11.161254 5.094717 6 7 0 2.109821 10.877147 5.921998 7 7 0 2.698314 12.493202 4.451702 8 7 0 -0.529508 7.361459 6.476906 9 7 0 3.814726 4.262548 11.911971 10 6 0 3.050885 11.702712 5.498330 11 6 0 1.451428 12.117190 4.223883 12 6 0 -0.144337 10.404388 5.144983 13 6 0 -0.083829 9.167764 4.205477 14 6 0 -1.387560 8.322388 4.373125 15 6 0 -1.376796 7.100109 3.447923 16 6 0 -1.519750 7.874611 5.800606 17 6 0 -2.201348 7.297030 8.062446 18 6 0 -0.888213 7.035641 7.764943 19 6 0 3.015742 4.734972 11.210634 20 6 0 0.111600 6.450099 8.664307 21 6 0 -0.089923 6.416674 10.052582 22 6 0 0.857131 5.851877 10.892018 23 6 0 2.034206 5.314810 10.349165 24 6 0 2.251433 5.349837 8.964344 25 6 0 1.294784 5.913949 8.134133 26 6 0 0.063571 9.644277 2.769430 27 6 0 1.204414 9.322824 2.034218 28 6 0 1.351647 9.799479 0.739524 29 6 0 0.395571 10.598717 0.128772 30 6 0 -0.748004 10.925732 0.851694 31 6 0 -0.893007 10.448037 2.145213 32 1 0 4.024824 11.739392 5.967507 33 1 0 0.788571 12.504003 3.463074 34 1 0 0.848973 7.941039 5.352919 35 1 0 -2.242250 8.957269 4.125857 36 1 0 -2.739494 7.104868 8.980144 37 1 0 -0.985608 6.851350 10.484962 38 1 0 0.697365 5.831376 11.965101 39 1 0 3.163193 4.933181 8.548631 40 1 0 1.454079 5.936154 7.061429 41 1 0 1.973098 8.705229 2.482047 42 1 0 0.544960 10.954409 -0.884956 43 1 0 -1.528251 11.547350 0.425291 44 1 0 -0.975339 11.056842 4.874946 45 1 0 -0.275460 10.079375 6.178275 46 1 0 -0.498781 6.482918 3.651681 47 1 0 -2.274107 6.495439 3.601928 48 1 0 -1.346563 7.413058 2.401009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893709 0.000000 3 F 8.733795 5.428508 0.000000 4 O 4.621614 4.241519 4.796240 0.000000 5 N 5.414568 3.856540 5.490915 2.828649 0.000000 6 N 5.919707 5.157820 6.042373 3.047505 1.349156 7 N 7.604435 5.265471 5.337855 4.418624 2.190427 8 N 2.553779 5.229445 7.393939 2.726429 4.352918 9 N 9.344761 12.619554 13.021920 8.917801 10.076280 10 C 7.199898 5.798048 5.910389 3.991488 2.080886 11 C 6.558522 3.963131 5.038438 3.755462 1.344684 12 C 4.052319 3.005565 5.794578 2.422959 1.442509 13 C 4.016609 2.878393 4.880016 1.405139 2.474951 14 C 2.854046 2.985708 5.900323 2.441730 3.831673 15 C 3.744875 3.802754 5.648775 2.947190 5.025299 16 C 1.735204 4.200381 7.172678 2.922229 4.251201 17 C 1.714895 6.302781 9.520073 4.939673 5.875728 18 C 2.541705 6.310711 8.753978 4.025338 5.294811 19 C 8.183996 11.505316 12.133059 7.885009 9.079562 20 C 3.979910 7.584070 9.423503 4.682786 5.989980 21 C 4.700392 8.668156 10.762223 5.995321 6.961779 22 C 6.075004 9.888585 11.538864 6.873711 7.864416 23 C 6.759513 10.151964 11.111032 6.675652 7.918056 24 C 6.290285 9.249930 9.819997 5.528693 7.079030 25 C 4.972989 7.936200 8.906001 4.399554 6.067723 26 C 5.254929 2.375896 3.627928 2.357818 2.957477 27 C 6.423562 3.626350 2.351210 2.647478 3.572297 28 C 7.602562 4.082040 1.346480 4.033908 4.571051 29 C 7.848728 3.620304 2.356024 4.946772 5.044711 30 C 6.926964 2.346886 3.614200 4.797124 4.627089 31 C 5.594288 1.355584 4.073177 3.684671 3.620968 32 H 7.995269 6.872229 6.520344 4.708731 3.122896 33 H 6.727712 3.342529 4.857837 4.248738 2.133473 34 H 4.076001 4.769016 5.747062 0.978935 3.238989 35 H 2.859140 2.265270 6.244619 3.361279 4.105009 36 H 2.450967 7.214965 10.599815 6.001007 6.794077 37 H 4.426845 8.678280 11.294553 6.499069 7.204695 38 H 6.776530 10.749986 12.579447 7.892453 8.703919 39 H 7.115616 9.692764 9.656651 5.724377 7.419375 40 H 4.911231 7.321525 7.913920 3.566862 5.595319 41 H 6.561539 4.514795 2.592937 2.248802 3.694730 42 H 8.887550 4.508484 2.599922 5.991656 6.007359 43 H 7.369019 2.559814 4.514188 5.767160 5.363705 44 H 4.107662 2.313166 6.129203 3.365007 2.072307 45 H 3.473249 3.845163 6.735425 2.717108 2.046700 46 H 4.221813 4.646448 5.538019 2.604616 5.144905 47 H 3.518566 4.379056 6.626810 3.933538 5.938515 48 H 4.646173 3.474809 4.927611 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431032 6.391797 0.000000 9 N 9.085119 11.164481 7.616794 0.000000 10 C 1.321610 1.358164 5.711681 9.852628 0.000000 11 C 2.203357 1.322124 5.622917 11.242209 2.086688 12 C 2.430737 3.595059 3.343919 9.959343 3.466979 13 C 3.268109 4.342750 2.936113 9.932267 4.233658 14 C 4.599726 5.839198 2.466887 10.018996 5.691438 15 C 5.704697 6.833707 3.156096 10.326847 6.707644 16 C 4.712085 6.398671 1.304333 8.879888 5.969626 17 C 5.998744 8.002772 2.305024 7.760159 7.319198 18 C 5.209781 7.322958 1.376178 6.856057 6.514259 19 C 8.155775 10.294370 6.471121 1.163372 9.010053 20 C 5.577805 7.807447 2.454857 5.389419 6.800937 21 C 6.465015 8.721715 3.724422 4.831549 7.651672 22 C 7.177999 9.432646 4.867733 3.509080 8.254495 23 C 7.109509 9.313990 5.075016 2.592271 8.085142 24 C 6.310870 8.461164 4.238821 3.509214 7.280893 25 C 5.494648 7.669208 2.858274 4.832110 6.598569 26 C 3.955477 4.229455 4.394130 11.252565 4.539614 27 C 4.283750 4.257612 5.156638 11.401321 4.590576 28 C 5.347358 4.780159 6.511547 12.710151 5.399624 29 C 6.047945 5.251611 7.185709 13.808744 6.091112 30 C 5.820439 5.224378 6.662942 13.694753 6.051981 31 C 4.844091 4.732883 5.331290 12.482491 5.326527 32 H 2.100660 2.150703 6.337801 9.554265 1.081679 33 H 3.230893 2.150493 6.104611 12.184542 3.146808 34 H 3.245662 4.995442 1.870687 8.083820 4.361163 35 H 5.084543 6.084256 3.317759 10.924785 6.118694 36 H 6.862813 8.894419 3.349041 7.722188 8.172618 37 H 6.827105 9.044445 4.066048 5.637504 8.043350 38 H 7.998370 10.238890 5.828092 3.490270 9.046036 39 H 6.583276 8.611321 4.881047 3.490888 7.425866 40 H 5.112897 7.166147 2.511530 5.648129 6.184356 41 H 4.070527 4.330614 4.901801 10.585484 4.386855 42 H 6.984939 5.956907 8.262008 14.806543 6.898257 43 H 6.625596 5.913584 7.425713 14.613677 6.835813 44 H 3.262947 3.967114 4.052271 10.891596 4.125074 45 H 2.528178 4.201302 2.746050 9.134570 3.763258 46 H 5.591815 6.854558 2.958830 9.579602 6.576966 47 H 6.618226 7.837107 3.472624 10.541181 7.685543 48 H 6.028587 6.809863 4.157304 11.270448 6.879831 11 12 13 14 15 11 C 0.000000 12 C 2.515668 0.000000 13 C 3.325126 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811374 3.913723 2.553596 1.532998 0.000000 16 C 5.414188 2.953197 2.505704 1.501892 2.481009 17 C 7.163189 4.732711 4.781186 3.914677 4.691747 18 C 6.620813 4.331974 4.226438 3.661897 4.345058 19 C 10.283915 8.883721 8.850379 8.888765 9.227564 20 C 7.323143 5.299769 5.225425 4.916014 5.463378 21 C 8.297312 6.323714 6.461979 6.129587 6.763480 22 C 9.169043 7.399777 7.522656 7.323799 7.871663 23 C 9.172300 7.598247 7.554881 7.514457 7.902491 24 C 8.301147 6.773162 6.532751 6.569446 6.830696 25 C 7.334493 5.583021 5.284148 5.209676 5.523123 26 C 3.186986 2.502848 1.520204 2.534760 3.001299 27 C 3.558669 3.558900 2.529422 3.631761 3.688044 28 C 4.185989 4.691690 3.804272 4.784153 4.697491 29 C 4.493387 5.048924 4.347064 5.135734 5.137928 30 C 4.198658 4.366754 3.844403 4.425710 4.665959 31 C 3.550115 3.092092 2.557060 3.118743 3.624876 32 H 3.131345 4.454288 5.157426 6.596353 7.553062 33 H 1.080664 2.847371 3.527426 4.801005 5.821608 34 H 4.367827 2.664205 1.921353 2.471336 3.047986 35 H 4.861889 2.744815 2.170122 1.093028 2.158158 36 H 8.081412 5.685959 5.839995 4.953252 5.697582 37 H 8.536353 6.468940 6.753585 6.299211 7.052292 38 H 10.000326 8.254387 8.482542 8.257733 8.857435 39 H 8.558245 7.242836 6.880249 7.044922 7.164098 40 H 6.801241 5.117892 4.578748 4.582140 4.735618 41 H 3.866214 3.802881 2.723068 3.875148 3.838114 42 H 5.317328 6.094080 5.431388 6.189474 6.109223 43 H 4.861328 5.049462 4.694527 5.099565 5.379330 44 H 2.727163 1.090495 2.193535 2.810515 4.225317 45 H 3.309755 1.091108 2.181671 2.753605 4.188531 46 H 5.989637 4.211117 2.772594 2.166578 1.092407 47 H 6.772778 4.711350 3.507551 2.172200 1.092936 48 H 5.768924 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226048 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217350 5.715419 10.201495 6.704823 27 C 4.868682 7.214055 6.515481 10.418056 7.307864 28 C 6.128996 8.515351 7.874788 11.750004 8.692425 29 C 6.577150 8.977098 8.523773 12.808452 9.494579 30 C 5.864866 8.202111 7.933818 12.641160 9.044730 31 C 4.514114 6.830391 6.574635 11.406107 7.713062 32 H 6.760672 7.930230 7.035195 8.807413 7.110743 33 H 5.676590 7.563491 7.156861 11.195660 8.010048 34 H 2.411573 4.130465 3.107317 7.020440 3.705660 35 H 2.121070 4.272564 4.332322 9.781019 5.694211 36 H 3.491381 1.081063 2.215569 6.611673 2.942314 37 H 4.824475 2.746859 2.727994 4.584370 2.163250 38 H 6.862318 5.077538 4.648187 2.673236 3.408985 39 H 6.175241 5.882385 4.631241 2.673441 3.409786 40 H 3.767088 4.026930 2.681443 4.593204 2.153046 41 H 4.889044 7.109844 6.235673 9.645635 6.838942 42 H 7.644927 10.048613 9.603722 13.823510 10.567167 43 H 6.510230 8.766094 8.639193 13.541786 9.826111 44 H 3.358545 5.079315 4.952750 9.799781 6.063232 45 H 2.559664 3.873060 3.486732 8.044830 4.416087 46 H 2.756277 4.797537 4.168463 8.517332 5.049759 47 H 2.702842 4.532556 4.420771 9.432611 5.596547 48 H 3.435154 5.726778 5.396694 10.188784 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967766 8.999359 8.948747 7.848944 6.649155 27 C 8.626423 9.519911 9.267743 8.056520 6.988387 28 C 10.012720 10.904185 10.626540 9.394498 8.353491 29 C 10.779944 11.772552 11.621584 10.443289 9.318875 30 C 10.267474 11.363475 11.376515 10.290885 9.073305 31 C 8.911976 10.034653 10.110560 9.076326 7.823781 32 H 7.870851 8.303488 8.027249 7.276837 6.788458 33 H 9.013820 9.972196 10.032664 9.142540 8.093445 34 H 5.029120 5.919990 5.767524 4.660860 3.470301 35 H 6.798030 8.064153 8.383624 7.524474 6.151315 36 H 2.940062 4.261568 5.278896 5.290532 4.290620 37 H 1.085424 2.135492 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159207 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173527 8.950677 8.566809 7.304540 6.340144 42 H 11.858493 12.838629 12.658136 11.460017 10.359171 43 H 11.003516 12.152400 12.248221 11.207614 9.956454 44 H 7.008783 8.164237 8.485008 7.726910 6.498085 45 H 5.334798 6.432253 6.740324 6.042839 4.862286 46 H 6.414288 7.393186 7.255122 6.088673 4.861376 47 H 6.810860 7.960166 8.092012 7.109742 5.797931 48 H 7.817832 8.910151 8.888499 7.764008 6.487892 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505337 5.409739 6.183927 6.968747 7.043683 33 H 3.030644 3.512044 3.879334 3.860328 3.416329 34 H 3.192536 3.612401 4.998989 5.878820 5.632029 35 H 2.762007 4.048218 5.009258 5.062522 4.102165 36 H 7.271777 8.289730 9.586772 10.019102 9.199823 37 H 8.272281 9.073006 10.446424 11.099598 10.462164 38 H 9.974982 10.538963 11.924240 12.763906 12.310539 39 H 8.074729 8.095885 9.377884 10.519127 10.509565 40 H 5.839944 6.066689 7.409606 8.421500 8.264736 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383432 2.165392 1.084902 44 H 2.740050 3.978427 4.908925 4.961395 4.031802 45 H 3.453183 4.464930 5.683822 6.108721 5.414063 46 H 3.329984 3.685393 4.785846 5.490952 5.257436 47 H 4.009110 4.748887 5.679448 6.002239 5.433256 48 H 2.665060 3.207682 3.966847 4.283283 3.885554 31 32 33 34 35 31 C 0.000000 32 H 6.361021 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989111 4.939211 0.000000 35 H 2.822374 7.099866 4.712163 3.477651 0.000000 36 H 7.829596 8.735605 8.487401 5.170400 5.219459 37 H 9.082738 8.330952 9.187334 5.557965 6.815589 38 H 10.966906 9.052500 10.808179 6.942234 8.936794 39 H 9.373908 7.330014 9.424386 4.961391 8.060584 40 H 7.073548 6.440727 7.518491 2.702726 5.604245 41 H 3.371261 5.056101 4.098317 3.176405 4.531533 42 H 3.392062 7.725406 4.622332 6.934256 6.071684 43 H 2.137792 7.847909 3.938397 6.552723 4.573018 44 H 2.798011 5.163447 2.683102 3.642087 2.564060 45 H 4.096689 4.614381 3.792532 2.553046 3.056109 46 H 4.259933 7.311400 6.160058 2.614721 3.063811 47 H 4.433112 8.530623 6.745526 3.861264 2.517165 48 H 3.079325 7.764590 5.621788 3.716572 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324836 0.000000 38 H 4.726917 2.462429 0.000000 39 H 6.304295 4.964000 4.308053 0.000000 40 H 4.757459 4.302352 4.962821 2.477659 0.000000 41 H 8.185044 8.731406 9.990738 7.242107 5.376606 42 H 11.087236 12.184119 13.834473 11.493602 9.442161 43 H 9.715362 11.115028 13.068777 11.478045 9.187934 44 H 5.965148 7.011315 8.965140 8.253643 6.074885 45 H 4.771754 5.428813 7.244256 6.627687 4.575757 46 H 5.813789 6.860500 8.424264 6.308079 3.967240 47 H 5.432605 7.011637 8.900185 7.514969 5.116671 48 H 6.732032 8.111479 9.907129 8.017539 5.634212 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958043 4.510625 0.000000 45 H 4.539427 7.164356 6.068052 1.773115 0.000000 46 H 3.523761 6.454820 6.092444 4.758600 4.400915 47 H 4.916915 6.925436 6.014077 4.910578 4.845282 48 H 3.563204 5.188120 4.585722 4.419880 4.745971 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432326831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888240704 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000021 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3453 127. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1393 610. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000222 -0.000003009 -0.000001864 2 9 -0.000000537 -0.000001580 -0.000001078 3 9 0.000002189 0.000002586 0.000001238 4 8 0.000000602 0.000000862 0.000000063 5 7 -0.000001904 0.000000919 0.000000509 6 7 -0.000002088 0.000001455 0.000001527 7 7 -0.000003012 0.000002075 0.000001543 8 7 0.000000275 -0.000000798 -0.000000585 9 7 0.000000119 0.000002062 0.000001253 10 6 -0.000002778 0.000002119 0.000002095 11 6 -0.000002571 0.000001309 0.000001306 12 6 -0.000001448 -0.000000567 -0.000000045 13 6 0.000000156 -0.000000102 -0.000000178 14 6 0.000000748 -0.000001356 -0.000000897 15 6 0.000002293 -0.000001088 -0.000001014 16 6 0.000000386 -0.000001810 -0.000001200 17 6 -0.000000390 -0.000002479 -0.000001640 18 6 0.000000088 -0.000001468 -0.000000801 19 6 0.000000175 0.000001452 0.000000919 20 6 0.000000043 -0.000000608 -0.000000361 21 6 -0.000000702 -0.000001005 -0.000000651 22 6 -0.000000456 -0.000000392 -0.000000140 23 6 -0.000000060 0.000000816 0.000000529 24 6 0.000000764 0.000001127 0.000000594 25 6 0.000000797 0.000000424 0.000000170 26 6 0.000000589 0.000000085 0.000000094 27 6 0.000001227 0.000001214 0.000000552 28 6 0.000001262 0.000001555 0.000000893 29 6 0.000001180 0.000000815 0.000000286 30 6 0.000000511 -0.000000278 -0.000000270 31 6 0.000000036 -0.000000558 -0.000000385 32 1 -0.000002962 0.000003098 0.000002452 33 1 -0.000002253 0.000000678 0.000000901 34 1 0.000000565 0.000000379 0.000000310 35 1 0.000000355 -0.000002026 -0.000001311 36 1 -0.000000637 -0.000003127 -0.000001828 37 1 -0.000001293 -0.000001816 -0.000000947 38 1 -0.000001208 -0.000000606 -0.000000200 39 1 0.000001384 0.000001957 0.000001033 40 1 0.000001322 0.000000712 0.000000234 41 1 0.000001455 0.000001809 0.000000934 42 1 0.000001339 0.000001079 0.000000494 43 1 0.000000120 -0.000000871 -0.000000576 44 1 -0.000001812 -0.000001046 -0.000000354 45 1 -0.000001691 -0.000000528 -0.000000058 46 1 0.000002720 -0.000000461 -0.000000751 47 1 0.000002721 -0.000002006 -0.000001722 48 1 0.000002600 -0.000001002 -0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003127 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 0.000000419 RMS 0.000000072 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= -2.73D-12 DEPred=-1.19D-11 R= 2.29D-01 Trust test= 2.29D-01 RLast= 8.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00230 0.00291 0.00341 0.00465 0.00671 Eigenvalues --- 0.00873 0.00965 0.01472 0.01551 0.01653 Eigenvalues --- 0.01808 0.01897 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02157 0.02170 0.02180 0.02190 Eigenvalues --- 0.02196 0.02205 0.02216 0.02222 0.02231 Eigenvalues --- 0.02234 0.02240 0.02251 0.02290 0.02438 Eigenvalues --- 0.02484 0.02539 0.03105 0.03393 0.04690 Eigenvalues --- 0.04759 0.04896 0.05250 0.05445 0.05551 Eigenvalues --- 0.05635 0.06039 0.06218 0.06731 0.07172 Eigenvalues --- 0.07267 0.08460 0.08499 0.09366 0.12718 Eigenvalues --- 0.14876 0.15698 0.15729 0.15911 0.15980 Eigenvalues --- 0.15998 0.16000 0.16003 0.16003 0.16011 Eigenvalues --- 0.16018 0.16105 0.16161 0.16870 0.18521 Eigenvalues --- 0.19201 0.20548 0.21045 0.22014 0.22154 Eigenvalues --- 0.22672 0.22939 0.23383 0.23636 0.23964 Eigenvalues --- 0.24202 0.24713 0.24970 0.24976 0.24992 Eigenvalues --- 0.25176 0.25427 0.25797 0.25941 0.26658 Eigenvalues --- 0.28085 0.28896 0.29596 0.30142 0.30472 Eigenvalues --- 0.31698 0.33464 0.34387 0.34461 0.34560 Eigenvalues --- 0.34597 0.34785 0.34887 0.34971 0.35288 Eigenvalues --- 0.35360 0.35392 0.35417 0.35433 0.35457 Eigenvalues --- 0.35654 0.35911 0.35952 0.36527 0.37136 Eigenvalues --- 0.40785 0.41368 0.42107 0.42302 0.42634 Eigenvalues --- 0.43062 0.43733 0.45372 0.46082 0.46428 Eigenvalues --- 0.46730 0.46941 0.47150 0.47338 0.47711 Eigenvalues --- 0.47897 0.48290 0.49564 0.51062 0.52291 Eigenvalues --- 0.52564 0.54183 0.54705 0.56108 0.59427 Eigenvalues --- 0.63882 0.67323 1.25826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-6.85662014D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30295932D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 -0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 -0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 -0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 -0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 -0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 -0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 -0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 -0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 -0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00001 0.00001 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06149 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 0.00000 0.00000 3.13996 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55339 0.00000 0.00000 0.00002 0.00002 -1.55338 D15 2.59039 -0.00000 0.00000 0.00002 0.00002 2.59041 D16 0.54156 0.00000 0.00000 0.00002 0.00002 0.54158 D17 1.48098 0.00000 0.00000 0.00002 0.00002 1.48100 D18 -0.65842 0.00000 0.00000 0.00002 0.00002 -0.65840 D19 -2.70725 0.00000 0.00000 0.00002 0.00002 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00001 -0.00001 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94593 -0.00000 0.00000 0.00001 0.00001 0.94595 D31 3.06814 -0.00000 0.00000 0.00001 0.00001 3.06815 D32 -1.10195 0.00000 0.00000 0.00002 0.00002 -1.10194 D33 3.06660 -0.00000 0.00000 0.00001 0.00001 3.06661 D34 -1.09438 -0.00000 0.00000 0.00001 0.00001 -1.09437 D35 1.01871 0.00000 0.00000 0.00001 0.00001 1.01872 D36 -1.11842 -0.00000 0.00000 0.00001 0.00001 -1.11841 D37 1.00379 -0.00000 0.00000 0.00001 0.00001 1.00380 D38 3.11688 0.00000 0.00000 0.00001 0.00001 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 -0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03433 -0.00000 0.00000 -0.00001 -0.00001 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 -0.00001 -0.00001 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00001 -0.00001 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 -0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32951 0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 0.00000 0.00000 -0.00001 -0.00001 -2.86784 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28468 D75 -0.29983 -0.00000 0.00000 -0.00002 -0.00002 -0.29985 D76 2.84391 -0.00000 0.00000 -0.00002 -0.00002 2.84389 D77 3.13310 0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02811 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 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 0.000025 0.000004 NO Predicted change in Energy=-1.552828D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995282 7.984997 6.707002 2 9 0 -2.013257 10.796952 2.824103 3 9 0 2.465013 9.474915 0.055346 4 8 0 1.049350 8.394185 4.508636 5 7 0 1.082625 11.161262 5.094712 6 7 0 2.109829 10.877155 5.921970 7 7 0 2.698278 12.493235 4.451685 8 7 0 -0.529509 7.361450 6.476906 9 7 0 3.814718 4.262525 11.911967 10 6 0 3.050876 11.702734 5.498296 11 6 0 1.451391 12.117216 4.223886 12 6 0 -0.144339 10.404383 5.144988 13 6 0 -0.083827 9.167760 4.205480 14 6 0 -1.387558 8.322382 4.373126 15 6 0 -1.376790 7.100103 3.447923 16 6 0 -1.519750 7.874605 5.800606 17 6 0 -2.201344 7.297040 8.062451 18 6 0 -0.888212 7.035640 7.764945 19 6 0 3.015735 4.734953 11.210631 20 6 0 0.111600 6.450094 8.664308 21 6 0 -0.089907 6.416701 10.052586 22 6 0 0.857145 5.851900 10.892022 23 6 0 2.034201 5.314796 10.349164 24 6 0 2.251412 5.349792 8.964340 25 6 0 1.294766 5.913910 8.134129 26 6 0 0.063576 9.644275 2.769434 27 6 0 1.204425 9.322829 2.034229 28 6 0 1.351664 9.799487 0.739536 29 6 0 0.395589 10.598721 0.128780 30 6 0 -0.747992 10.925731 0.851696 31 6 0 -0.893002 10.448033 2.145213 32 1 0 4.024824 11.739417 5.967455 33 1 0 0.788515 12.504034 3.463096 34 1 0 0.848974 7.941033 5.352920 35 1 0 -2.242248 8.957261 4.125855 36 1 0 -2.739487 7.104884 8.980153 37 1 0 -0.985578 6.851405 10.484968 38 1 0 0.697392 5.831423 11.965106 39 1 0 3.163158 4.933109 8.548624 40 1 0 1.454048 5.936092 7.061423 41 1 0 1.973109 8.705236 2.482061 42 1 0 0.544982 10.954417 -0.884946 43 1 0 -1.528240 11.547345 0.425289 44 1 0 -0.975349 11.056829 4.874957 45 1 0 -0.275451 10.079369 6.178280 46 1 0 -0.498774 6.482913 3.651683 47 1 0 -2.274100 6.495431 3.601926 48 1 0 -1.346554 7.413052 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893707 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621612 4.241521 4.796235 0.000000 5 N 5.414560 3.856535 5.490899 2.828658 0.000000 6 N 5.919713 5.157814 6.042327 3.047502 1.349156 7 N 7.604426 5.265449 5.337834 4.418645 2.190427 8 N 2.553779 5.229450 7.393939 2.726431 4.352931 9 N 9.344761 12.619560 13.021912 8.917802 10.076303 10 C 7.199901 5.798033 5.910340 3.991495 2.080886 11 C 6.558506 3.963114 5.038444 3.755487 1.344683 12 C 4.052307 3.005573 5.794574 2.422960 1.442510 13 C 4.016604 2.878396 4.880015 1.405139 2.474953 14 C 2.854046 2.985710 5.900327 2.441730 3.831675 15 C 3.744883 3.802754 5.648785 2.947188 5.025301 16 C 1.735204 4.200384 7.172680 2.922229 4.251206 17 C 1.714895 6.302781 9.520072 4.939670 5.875724 18 C 2.541705 6.310714 8.753976 4.025337 5.294818 19 C 8.183995 11.505322 12.133051 7.885010 9.079583 20 C 3.979910 7.584074 9.423499 4.682785 5.989992 21 C 4.700392 8.668151 10.762208 5.995310 6.961768 22 C 6.075005 9.888582 11.538848 6.873701 7.864412 23 C 6.759513 10.151969 11.111025 6.675652 7.918076 24 C 6.290284 9.249943 9.820002 5.528705 7.079072 25 C 4.972987 7.936214 8.906008 4.399568 6.067765 26 C 5.254926 2.375897 3.627928 2.357817 2.957469 27 C 6.423561 3.626350 2.351210 2.647474 3.572286 28 C 7.602563 4.082040 1.346480 4.033904 4.571036 29 C 7.848730 3.620304 2.356024 4.946769 5.044695 30 C 6.926965 2.346885 3.614200 4.797122 4.627075 31 C 5.594287 1.355584 4.073177 3.684670 3.620958 32 H 7.995279 6.872213 6.520277 4.708734 3.122896 33 H 6.727685 3.342509 4.857877 4.248770 2.133473 34 H 4.075999 4.769020 5.747058 0.978935 3.239003 35 H 2.859139 2.265272 6.244624 3.361279 4.105007 36 H 2.450968 7.214965 10.599813 6.001004 6.794070 37 H 4.426846 8.678266 11.294529 6.499049 7.204664 38 H 6.776532 10.749978 12.579424 7.892438 8.703902 39 H 7.115614 9.692784 9.656665 5.724398 7.419435 40 H 4.911228 7.321546 7.913940 3.566893 5.595383 41 H 6.561538 4.514796 2.592937 2.248797 3.694722 42 H 8.887553 4.508484 2.599922 5.991653 6.007341 43 H 7.369020 2.559813 4.514188 5.767158 5.363691 44 H 4.107636 2.313177 6.129208 3.365007 2.072306 45 H 3.473244 3.845178 6.735417 2.717105 2.046700 46 H 4.221821 4.646448 5.538028 2.604614 5.144910 47 H 3.518580 4.379055 6.626820 3.933537 5.938517 48 H 4.646180 3.474806 4.927623 3.338423 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431054 6.391819 0.000000 9 N 9.085154 11.164535 7.616793 0.000000 10 C 1.321610 1.358165 5.711706 9.852682 0.000000 11 C 2.203357 1.322123 5.622933 11.242245 2.086688 12 C 2.430738 3.595058 3.343920 9.959345 3.466979 13 C 3.268103 4.342754 2.936114 9.932267 4.233655 14 C 4.599729 5.839200 2.466886 10.018994 5.691440 15 C 5.704695 6.833710 3.156093 10.326841 6.707643 16 C 4.712098 6.398678 1.304333 8.879888 5.969638 17 C 5.998757 8.002772 2.305024 7.760158 7.319211 18 C 5.209802 7.322974 1.376178 6.856057 6.514283 19 C 8.155810 10.294419 6.471120 1.163372 9.010104 20 C 5.577831 7.807474 2.454856 5.389419 6.800971 21 C 6.465020 8.721717 3.724419 4.831549 7.651682 22 C 7.178009 9.432658 4.867731 3.509080 8.254514 23 C 7.109542 9.314034 5.075016 2.592271 8.085190 24 C 6.310926 8.461236 4.238823 3.509214 7.280967 25 C 5.494704 7.669274 2.858276 4.832110 6.598638 26 C 3.955456 4.229444 4.394131 11.252565 4.539593 27 C 4.283716 4.257601 5.156638 11.401317 4.590544 28 C 5.347318 4.780136 6.511547 12.710145 5.399580 29 C 6.047909 5.251578 7.185710 13.808741 6.091067 30 C 5.820412 5.224345 6.662944 13.694752 6.051944 31 C 4.844072 4.732860 5.331293 12.482493 5.326501 32 H 2.100660 2.150703 6.337830 9.554334 1.081679 33 H 3.230893 2.150493 6.104622 12.184572 3.146808 34 H 3.245672 4.995468 1.870688 8.083821 4.361182 35 H 5.084545 6.084248 3.317759 10.924785 6.118691 36 H 6.862825 8.894416 3.349041 7.722185 8.172629 37 H 6.827089 9.044420 4.066043 5.637505 8.043336 38 H 7.998367 10.238886 5.828089 3.490270 9.046039 39 H 6.583349 8.611419 4.881050 3.490887 7.425964 40 H 5.112974 7.166238 2.511535 5.648130 6.184448 41 H 4.070491 4.330615 4.901800 10.585478 4.386826 42 H 6.984900 5.956869 8.262009 14.806538 6.898207 43 H 6.625572 5.913546 7.425715 14.613678 6.835777 44 H 3.262950 3.967109 4.052264 10.891594 4.125074 45 H 2.528185 4.201303 2.746053 9.134568 3.763263 46 H 5.591813 6.854569 2.958826 9.579594 6.576969 47 H 6.618228 7.837110 3.472621 10.541175 7.685545 48 H 6.028578 6.809861 4.157301 11.270442 6.879822 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953196 2.505703 1.501892 2.481009 17 C 7.163180 4.732699 4.781182 3.914677 4.691753 18 C 6.620819 4.331968 4.226436 3.661897 4.345059 19 C 10.283948 8.883723 8.850379 8.888764 9.227559 20 C 7.323159 5.299766 5.225423 4.916013 5.463377 21 C 8.297302 6.323693 6.461967 6.129584 6.763481 22 C 9.169043 7.399762 7.522646 7.323795 7.871663 23 C 9.172328 7.598248 7.554881 7.514456 7.902487 24 C 8.301202 6.773179 6.532761 6.569448 6.830687 25 C 7.334544 5.583040 5.284160 5.209678 5.523114 26 C 3.186989 2.502848 1.520204 2.534762 3.001302 27 C 3.558678 3.558897 2.529421 3.631764 3.688050 28 C 4.185990 4.691687 3.804271 4.784156 4.697499 29 C 4.493377 5.048923 4.347065 5.135738 5.137934 30 C 4.198642 4.366756 3.844404 4.425714 4.665963 31 C 3.550103 3.092095 2.557061 3.118746 3.624878 32 H 3.131345 4.454289 5.157421 6.596355 7.553060 33 H 1.080664 2.847369 3.527440 4.801007 5.821619 34 H 4.367852 2.664207 1.921353 2.471336 3.047983 35 H 4.861882 2.744816 2.170122 1.093028 2.158158 36 H 8.081398 5.685945 5.839990 4.953252 5.697590 37 H 8.536318 6.468904 6.753564 6.299204 7.052297 38 H 10.000310 8.254362 8.482527 8.257728 8.857437 39 H 8.558323 7.242867 6.880268 7.044926 7.164087 40 H 6.801318 5.117928 4.578772 4.582145 4.735604 41 H 3.866232 3.802876 2.723066 3.875150 3.838121 42 H 5.317316 6.094079 5.431388 6.189478 6.109231 43 H 4.861306 5.049465 4.694528 5.099568 5.379333 44 H 2.727156 1.090495 2.193534 2.810508 4.225312 45 H 3.309752 1.091109 2.181672 2.753611 4.188535 46 H 5.989652 4.211117 2.772594 2.166578 1.092407 47 H 6.772783 4.711351 3.507551 2.172200 1.092936 48 H 5.768928 4.233532 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032128 2.500736 3.716767 1.403224 22 C 5.971891 4.410131 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451131 2.424764 25 C 4.148633 3.760448 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201495 6.704822 27 C 4.868683 7.214052 6.515479 10.418052 7.307861 28 C 6.128998 8.515350 7.874786 11.749998 8.692422 29 C 6.577153 8.977098 8.523773 12.808449 9.494577 30 C 5.864869 8.202111 7.933819 12.641160 9.044730 31 C 4.514116 6.830390 6.574636 11.406109 7.713063 32 H 6.760688 7.930252 7.035226 8.807478 7.110786 33 H 5.676588 7.563472 7.156860 11.195688 8.010057 34 H 2.411573 4.130463 3.107316 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824471 2.746864 2.727993 4.584371 2.163250 38 H 6.862316 5.077541 4.648186 2.673236 3.408985 39 H 6.175243 5.882382 4.631241 2.673440 3.409785 40 H 3.767090 4.026925 2.681442 4.593205 2.153046 41 H 4.889044 7.109840 6.235669 9.645629 6.838937 42 H 7.644930 10.048613 9.603721 13.823507 10.567166 43 H 6.510232 8.766095 8.639194 13.541787 9.826112 44 H 3.358534 5.079291 4.952735 9.799777 6.063221 45 H 2.559668 3.873050 3.486727 8.044827 4.416082 46 H 2.756278 4.797543 4.168464 8.517325 5.049757 47 H 2.702843 4.532566 4.420774 9.432605 5.596547 48 H 3.435154 5.726783 5.396695 10.188778 6.502492 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967754 8.999349 8.948746 7.848953 6.649166 27 C 8.626409 9.519898 9.267740 8.056528 6.988396 28 C 10.012706 10.904171 10.626535 9.394505 8.353499 29 C 10.779932 11.772541 11.621582 10.443297 9.318884 30 C 10.267464 11.363467 11.376515 10.290895 9.073315 31 C 8.911967 10.034646 10.110561 9.076337 7.823792 32 H 7.870872 8.303518 8.027310 7.276924 6.788537 33 H 9.013803 9.972188 10.032687 9.142589 8.093490 34 H 5.029110 5.919982 5.767524 4.660870 3.470314 35 H 6.798026 8.064150 8.383623 7.524476 6.151318 36 H 2.940065 4.261570 5.278893 5.290527 4.290615 37 H 1.085424 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150504 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173511 8.950662 8.566803 7.304546 6.340152 42 H 11.858481 12.838617 12.658132 11.460024 10.359180 43 H 11.003507 12.152393 12.248222 11.207624 9.956464 44 H 7.008755 8.164214 8.485003 7.726921 6.498096 45 H 5.334774 6.432234 6.740320 6.042852 4.862302 46 H 6.414290 7.393186 7.255116 6.088662 4.861365 47 H 6.810868 7.960171 8.092007 7.109728 5.797917 48 H 7.817832 8.910149 8.888494 7.764000 6.487885 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505310 5.409696 6.183870 6.968691 7.043639 33 H 3.030664 3.512080 3.879367 3.860346 3.416330 34 H 3.192536 3.612398 4.998986 5.878818 5.632028 35 H 2.762008 4.048222 5.009262 5.062528 4.102170 36 H 7.271774 8.289727 9.586770 10.019101 9.199822 37 H 8.272261 9.072984 10.446402 11.099577 10.462146 38 H 9.974966 10.538944 11.924220 12.763888 12.310524 39 H 8.074746 8.095902 9.377899 10.519143 10.509582 40 H 5.839966 6.066711 7.409626 8.421519 8.264756 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740055 3.978430 4.908931 4.961403 4.031812 45 H 3.453184 4.464925 5.683817 6.108721 5.414068 46 H 3.329986 3.685399 4.785852 5.490957 5.257439 47 H 4.009113 4.748894 5.679456 6.002247 5.433261 48 H 2.665063 3.207690 3.966856 4.283291 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360992 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989129 4.939238 0.000000 35 H 2.822377 7.099864 4.712152 3.477652 0.000000 36 H 7.829595 8.735625 8.487375 5.170398 5.219459 37 H 9.082720 8.330949 9.187290 5.557947 6.815582 38 H 10.966893 9.052515 10.808156 6.942222 8.936790 39 H 9.373926 7.330125 9.424459 4.961409 8.060589 40 H 7.073569 6.440826 7.518561 2.702755 5.604251 41 H 3.371261 5.056061 4.098360 3.176400 4.531536 42 H 3.392062 7.725343 4.622347 6.934253 6.071690 43 H 2.137792 7.847867 3.938385 6.552723 4.573023 44 H 2.798020 5.163449 2.683089 3.642086 2.564054 45 H 4.096696 4.614388 3.792525 2.553044 3.056119 46 H 4.259935 7.311400 6.160079 2.614716 3.063811 47 H 4.433114 8.530625 6.745531 3.861261 2.517166 48 H 3.079326 7.764578 5.621801 3.716568 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324848 0.000000 38 H 4.726922 2.462430 0.000000 39 H 6.304288 4.964000 4.308053 0.000000 40 H 4.757451 4.302352 4.962821 2.477660 0.000000 41 H 8.185040 8.731382 9.990716 7.242123 5.376629 42 H 11.087236 12.184098 13.834455 11.493617 9.442180 43 H 9.715363 11.115011 13.068764 11.478062 9.187953 44 H 5.965123 7.011271 8.965108 8.253667 6.074912 45 H 4.771742 5.428774 7.244227 6.627711 4.575791 46 H 5.813796 6.860506 8.424266 6.308064 3.967222 47 H 5.432618 7.011653 8.900195 7.514949 5.116646 48 H 6.732039 8.111481 9.907129 8.017530 5.634202 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958051 4.510636 0.000000 45 H 4.539417 7.164355 6.068059 1.773115 0.000000 46 H 3.523768 6.454826 6.092446 4.758595 4.400916 47 H 4.916922 6.925445 6.014081 4.910572 4.845288 48 H 3.563212 5.188129 4.585724 4.419878 4.745975 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431128111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887041847 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1827. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 2835 2428. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000250 -0.000003030 -0.000001848 2 9 -0.000000405 -0.000001694 -0.000000865 3 9 0.000002150 0.000002565 0.000001256 4 8 0.000000699 0.000000621 0.000000540 5 7 -0.000002288 0.000000729 0.000001022 6 7 -0.000002249 0.000001420 0.000001075 7 7 -0.000002681 0.000002274 0.000002065 8 7 0.000000420 -0.000000890 -0.000000744 9 7 0.000000127 0.000002065 0.000001244 10 6 -0.000002706 0.000002398 0.000001858 11 6 -0.000002317 0.000000812 0.000000968 12 6 -0.000001431 -0.000000321 -0.000000027 13 6 0.000000073 -0.000000133 -0.000000177 14 6 0.000000777 -0.000001279 -0.000000982 15 6 0.000002308 -0.000001160 -0.000001145 16 6 0.000000500 -0.000001603 -0.000001001 17 6 -0.000000384 -0.000002536 -0.000001540 18 6 0.000000045 -0.000001331 -0.000000857 19 6 0.000000160 0.000001450 0.000000967 20 6 0.000000035 -0.000000668 -0.000000450 21 6 -0.000000687 -0.000001014 -0.000000510 22 6 -0.000000728 -0.000000315 -0.000000098 23 6 0.000000148 0.000000731 0.000000428 24 6 0.000000827 0.000001157 0.000000581 25 6 0.000000759 0.000000457 0.000000144 26 6 0.000000395 0.000000198 -0.000000030 27 6 0.000001192 0.000001229 0.000000582 28 6 0.000001440 0.000001553 0.000000756 29 6 0.000001117 0.000000817 0.000000290 30 6 0.000000429 -0.000000278 -0.000000210 31 6 0.000000106 -0.000000570 -0.000000318 32 1 -0.000003044 0.000003083 0.000002444 33 1 -0.000002358 0.000000702 0.000000750 34 1 0.000000592 0.000000439 0.000000206 35 1 0.000000328 -0.000001972 -0.000001354 36 1 -0.000000716 -0.000003124 -0.000001872 37 1 -0.000001288 -0.000001863 -0.000000942 38 1 -0.000001228 -0.000000625 -0.000000175 39 1 0.000001401 0.000001985 0.000001010 40 1 0.000001359 0.000000741 0.000000232 41 1 0.000001443 0.000001837 0.000000883 42 1 0.000001355 0.000001086 0.000000445 43 1 0.000000144 -0.000000873 -0.000000577 44 1 -0.000001899 -0.000001005 -0.000000392 45 1 -0.000001727 -0.000000668 -0.000000133 46 1 0.000002717 -0.000000450 -0.000000736 47 1 0.000002736 -0.000001951 -0.000001690 48 1 0.000002603 -0.000001001 -0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003124 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 0.000000378 RMS 0.000000058 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= 3.23D-11 DEPred=-1.55D-11 R=-2.08D+00 Trust test=-2.08D+00 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00212 0.00284 0.00328 0.00448 0.00734 Eigenvalues --- 0.00865 0.00959 0.01442 0.01568 0.01655 Eigenvalues --- 0.01808 0.01895 0.02044 0.02064 0.02125 Eigenvalues --- 0.02137 0.02156 0.02170 0.02180 0.02191 Eigenvalues --- 0.02197 0.02206 0.02216 0.02224 0.02230 Eigenvalues --- 0.02233 0.02241 0.02248 0.02289 0.02437 Eigenvalues --- 0.02480 0.02519 0.03119 0.03445 0.04685 Eigenvalues --- 0.04749 0.04888 0.05257 0.05452 0.05557 Eigenvalues --- 0.05634 0.06046 0.06259 0.06749 0.07177 Eigenvalues --- 0.07315 0.08455 0.08503 0.09342 0.12751 Eigenvalues --- 0.15141 0.15679 0.15743 0.15916 0.15979 Eigenvalues --- 0.15997 0.16000 0.16003 0.16004 0.16011 Eigenvalues --- 0.16018 0.16103 0.16164 0.16939 0.18561 Eigenvalues --- 0.19315 0.20511 0.21077 0.22016 0.22122 Eigenvalues --- 0.22650 0.22937 0.23408 0.23618 0.23974 Eigenvalues --- 0.24191 0.24714 0.24964 0.24975 0.24998 Eigenvalues --- 0.25185 0.25447 0.25794 0.25914 0.26698 Eigenvalues --- 0.27939 0.29017 0.29617 0.30134 0.30513 Eigenvalues --- 0.31774 0.33459 0.34393 0.34467 0.34592 Eigenvalues --- 0.34612 0.34787 0.34907 0.34960 0.35288 Eigenvalues --- 0.35361 0.35391 0.35421 0.35433 0.35458 Eigenvalues --- 0.35654 0.35911 0.35968 0.36522 0.37166 Eigenvalues --- 0.40789 0.41344 0.42122 0.42311 0.42615 Eigenvalues --- 0.43069 0.43791 0.45372 0.46131 0.46465 Eigenvalues --- 0.46794 0.46949 0.47188 0.47359 0.47749 Eigenvalues --- 0.47903 0.48364 0.49562 0.51460 0.52395 Eigenvalues --- 0.52519 0.54163 0.54710 0.56147 0.59401 Eigenvalues --- 0.64134 0.67450 1.25842 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-4.62446251D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12400002D-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 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 -0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 -0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 -0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 -0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 -0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 -0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 -0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 -0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 -0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00001 -0.00001 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00001 -0.00001 -0.00995 D11 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 -0.00002 -0.00002 -1.55339 D15 2.59041 0.00000 0.00000 -0.00002 -0.00002 2.59039 D16 0.54158 -0.00000 0.00000 -0.00002 -0.00002 0.54156 D17 1.48100 -0.00000 0.00000 -0.00002 -0.00002 1.48098 D18 -0.65840 -0.00000 0.00000 -0.00002 -0.00002 -0.65842 D19 -2.70723 -0.00000 0.00000 -0.00002 -0.00002 -2.70725 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00001 0.00001 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 0.00000 0.00000 -0.00001 -0.00001 0.94594 D31 3.06815 0.00000 0.00000 -0.00001 -0.00001 3.06814 D32 -1.10194 -0.00000 0.00000 -0.00001 -0.00001 -1.10195 D33 3.06661 0.00000 0.00000 -0.00001 -0.00001 3.06660 D34 -1.09437 0.00000 0.00000 -0.00001 -0.00001 -1.09438 D35 1.01872 -0.00000 0.00000 -0.00001 -0.00001 1.01871 D36 -1.11841 0.00000 0.00000 -0.00001 -0.00001 -1.11842 D37 1.00380 0.00000 0.00000 -0.00001 -0.00001 1.00379 D38 3.11689 -0.00000 0.00000 -0.00001 -0.00001 3.11688 D39 -1.04089 -0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00001 0.00001 -0.03433 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 0.00000 0.00000 0.00001 0.00001 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 -0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 0.00000 0.00000 -0.00000 -0.00000 0.98310 D59 3.07741 0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 -0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 -0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 -0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86784 -0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 -0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00002 0.00002 2.85479 D74 -0.28468 0.00000 0.00000 0.00002 0.00002 -0.28466 D75 -0.29985 0.00000 0.00000 0.00002 0.00002 -0.29983 D76 2.84389 0.00000 0.00000 0.00002 0.00002 2.84391 D77 3.13309 -0.00000 0.00000 0.00000 0.00000 3.13309 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 0.00000 0.00000 -0.00000 -0.00000 0.03254 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 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 0.000024 0.000004 NO Predicted change in Energy=-1.139869D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995285 7.984988 6.706998 2 9 0 -2.013256 10.796961 2.824111 3 9 0 2.464991 9.474901 0.055327 4 8 0 1.049349 8.394188 4.508633 5 7 0 1.082635 11.161254 5.094716 6 7 0 2.109822 10.877147 5.921996 7 7 0 2.698312 12.493204 4.451701 8 7 0 -0.529508 7.361459 6.476906 9 7 0 3.814725 4.262546 11.911971 10 6 0 3.050884 11.702713 5.498328 11 6 0 1.451427 12.117191 4.223883 12 6 0 -0.144337 10.404388 5.144983 13 6 0 -0.083828 9.167764 4.205477 14 6 0 -1.387560 8.322388 4.373125 15 6 0 -1.376796 7.100108 3.447923 16 6 0 -1.519750 7.874611 5.800606 17 6 0 -2.201347 7.297031 8.062446 18 6 0 -0.888213 7.035641 7.764943 19 6 0 3.015741 4.734971 11.210634 20 6 0 0.111600 6.450098 8.664307 21 6 0 -0.089922 6.416675 10.052583 22 6 0 0.857132 5.851879 10.892019 23 6 0 2.034206 5.314809 10.349165 24 6 0 2.251432 5.349834 8.964344 25 6 0 1.294783 5.913947 8.134133 26 6 0 0.063571 9.644276 2.769430 27 6 0 1.204415 9.322824 2.034219 28 6 0 1.351648 9.799479 0.739524 29 6 0 0.395572 10.598717 0.128773 30 6 0 -0.748004 10.925732 0.851695 31 6 0 -0.893007 10.448037 2.145214 32 1 0 4.024824 11.739394 5.967505 33 1 0 0.788568 12.504004 3.463075 34 1 0 0.848973 7.941039 5.352919 35 1 0 -2.242249 8.957269 4.125857 36 1 0 -2.739494 7.104869 8.980145 37 1 0 -0.985606 6.851353 10.484962 38 1 0 0.697367 5.831379 11.965101 39 1 0 3.163191 4.933177 8.548631 40 1 0 1.454078 5.936150 7.061429 41 1 0 1.973099 8.705229 2.482047 42 1 0 0.544960 10.954410 -0.884955 43 1 0 -1.528251 11.547350 0.425292 44 1 0 -0.975339 11.056841 4.874947 45 1 0 -0.275459 10.079375 6.178275 46 1 0 -0.498780 6.482918 3.651681 47 1 0 -2.274107 6.495439 3.601928 48 1 0 -1.346562 7.413057 2.401009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893708 0.000000 3 F 8.733795 5.428508 0.000000 4 O 4.621614 4.241519 4.796240 0.000000 5 N 5.414568 3.856540 5.490914 2.828649 0.000000 6 N 5.919707 5.157819 6.042371 3.047504 1.349156 7 N 7.604434 5.265469 5.337855 4.418625 2.190427 8 N 2.553779 5.229445 7.393939 2.726430 4.352918 9 N 9.344761 12.619553 13.021921 8.917801 10.076281 10 C 7.199898 5.798047 5.910387 3.991488 2.080886 11 C 6.558521 3.963130 5.038439 3.755463 1.344684 12 C 4.052319 3.005565 5.794578 2.422959 1.442509 13 C 4.016608 2.878393 4.880016 1.405139 2.474952 14 C 2.854046 2.985708 5.900323 2.441730 3.831673 15 C 3.744875 3.802754 5.648776 2.947190 5.025299 16 C 1.735204 4.200381 7.172678 2.922229 4.251201 17 C 1.714895 6.302780 9.520073 4.939673 5.875728 18 C 2.541705 6.310711 8.753978 4.025338 5.294812 19 C 8.183996 11.505316 12.133059 7.885009 9.079563 20 C 3.979910 7.584070 9.423503 4.682786 5.989981 21 C 4.700392 8.668155 10.762223 5.995321 6.961778 22 C 6.075004 9.888584 11.538864 6.873710 7.864416 23 C 6.759513 10.151964 11.111032 6.675652 7.918058 24 C 6.290285 9.249930 9.819998 5.528693 7.079033 25 C 4.972989 7.936200 8.906002 4.399554 6.067725 26 C 5.254929 2.375896 3.627928 2.357818 2.957476 27 C 6.423562 3.626350 2.351210 2.647478 3.572296 28 C 7.602562 4.082040 1.346480 4.033908 4.571050 29 C 7.848728 3.620304 2.356024 4.946772 5.044710 30 C 6.926963 2.346886 3.614200 4.797124 4.627088 31 C 5.594288 1.355584 4.073177 3.684671 3.620967 32 H 7.995270 6.872228 6.520341 4.708732 3.122896 33 H 6.727710 3.342528 4.857839 4.248740 2.133473 34 H 4.076001 4.769016 5.747062 0.978935 3.238990 35 H 2.859140 2.265270 6.244619 3.361279 4.105008 36 H 2.450967 7.214964 10.599815 6.001007 6.794077 37 H 4.426845 8.678279 11.294552 6.499068 7.204694 38 H 6.776531 10.749985 12.579446 7.892452 8.703918 39 H 7.115616 9.692765 9.656653 5.724378 7.419379 40 H 4.911231 7.321526 7.913922 3.566864 5.595323 41 H 6.561539 4.514795 2.592937 2.248802 3.694729 42 H 8.887550 4.508484 2.599922 5.991656 6.007358 43 H 7.369019 2.559814 4.514188 5.767160 5.363704 44 H 4.107660 2.313166 6.129204 3.365007 2.072307 45 H 3.473249 3.845164 6.735424 2.717108 2.046700 46 H 4.221814 4.646448 5.538020 2.604616 5.144906 47 H 3.518567 4.379056 6.626810 3.933538 5.938515 48 H 4.646173 3.474809 4.927612 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431033 6.391798 0.000000 9 N 9.085122 11.164485 7.616794 0.000000 10 C 1.321610 1.358164 5.711683 9.852632 0.000000 11 C 2.203357 1.322124 5.622918 11.242211 2.086688 12 C 2.430738 3.595059 3.343919 9.959343 3.466979 13 C 3.268108 4.342751 2.936113 9.932267 4.233658 14 C 4.599726 5.839198 2.466887 10.018996 5.691439 15 C 5.704697 6.833707 3.156096 10.326846 6.707644 16 C 4.712086 6.398671 1.304333 8.879888 5.969626 17 C 5.998745 8.002772 2.305024 7.760159 7.319199 18 C 5.209783 7.322959 1.376178 6.856057 6.514261 19 C 8.155778 10.294373 6.471121 1.163372 9.010056 20 C 5.577806 7.807448 2.454856 5.389419 6.800940 21 C 6.465016 8.721715 3.724421 4.831549 7.651673 22 C 7.178000 9.432647 4.867733 3.509080 8.254497 23 C 7.109511 9.313993 5.075016 2.592271 8.085145 24 C 6.310873 8.461169 4.238821 3.509214 7.280897 25 C 5.494651 7.669212 2.858274 4.832110 6.598573 26 C 3.955475 4.229454 4.394130 11.252565 4.539613 27 C 4.283748 4.257612 5.156638 11.401321 4.590575 28 C 5.347356 4.780159 6.511547 12.710151 5.399622 29 C 6.047943 5.251610 7.185709 13.808744 6.091110 30 C 5.820437 5.224376 6.662942 13.694753 6.051979 31 C 4.844090 4.732881 5.331290 12.482491 5.326525 32 H 2.100660 2.150703 6.337803 9.554269 1.081679 33 H 3.230893 2.150493 6.104611 12.184543 3.146808 34 H 3.245662 4.995444 1.870687 8.083820 4.361164 35 H 5.084543 6.084255 3.317759 10.924785 6.118693 36 H 6.862814 8.894419 3.349041 7.722188 8.172619 37 H 6.827104 9.044444 4.066048 5.637504 8.043349 38 H 7.998370 10.238890 5.828092 3.490270 9.046036 39 H 6.583280 8.611327 4.881047 3.490888 7.425872 40 H 5.112901 7.166153 2.511530 5.648129 6.184361 41 H 4.070525 4.330615 4.901802 10.585484 4.386854 42 H 6.984937 5.956905 8.262008 14.806543 6.898255 43 H 6.625595 5.913582 7.425713 14.613677 6.835811 44 H 3.262947 3.967113 4.052270 10.891596 4.125074 45 H 2.528178 4.201302 2.746050 9.134570 3.763258 46 H 5.591814 6.854558 2.958830 9.579601 6.576967 47 H 6.618226 7.837107 3.472623 10.541181 7.685543 48 H 6.028587 6.809863 4.157303 11.270448 6.879830 11 12 13 14 15 11 C 0.000000 12 C 2.515668 0.000000 13 C 3.325127 1.554211 0.000000 14 C 4.741587 2.544817 1.562845 0.000000 15 C 5.811374 3.913723 2.553596 1.532998 0.000000 16 C 5.414188 2.953197 2.505704 1.501892 2.481009 17 C 7.163188 4.732710 4.781186 3.914677 4.691747 18 C 6.620813 4.331973 4.226438 3.661897 4.345058 19 C 10.283917 8.883721 8.850379 8.888765 9.227564 20 C 7.323144 5.299769 5.225425 4.916013 5.463378 21 C 8.297311 6.323713 6.461979 6.129587 6.763480 22 C 9.169044 7.399777 7.522655 7.323799 7.871663 23 C 9.172301 7.598248 7.554881 7.514457 7.902491 24 C 8.301150 6.773163 6.532752 6.569446 6.830695 25 C 7.334496 5.583022 5.284149 5.209676 5.523122 26 C 3.186986 2.502848 1.520204 2.534760 3.001300 27 C 3.558670 3.558900 2.529422 3.631761 3.688045 28 C 4.185989 4.691690 3.804272 4.784153 4.697492 29 C 4.493386 5.048924 4.347064 5.135734 5.137928 30 C 4.198657 4.366754 3.844403 4.425710 4.665959 31 C 3.550114 3.092092 2.557060 3.118743 3.624876 32 H 3.131345 4.454288 5.157426 6.596353 7.553062 33 H 1.080664 2.847371 3.527426 4.801005 5.821608 34 H 4.367828 2.664206 1.921353 2.471336 3.047986 35 H 4.861888 2.744815 2.170122 1.093028 2.158158 36 H 8.081411 5.685958 5.839995 4.953252 5.697583 37 H 8.536351 6.468938 6.753584 6.299211 7.052292 38 H 10.000325 8.254386 8.482541 8.257732 8.857435 39 H 8.558250 7.242838 6.880250 7.044922 7.164097 40 H 6.801245 5.117894 4.578749 4.582140 4.735617 41 H 3.866215 3.802881 2.723068 3.875148 3.838114 42 H 5.317327 6.094080 5.431388 6.189474 6.109224 43 H 4.861326 5.049462 4.694527 5.099565 5.379330 44 H 2.727163 1.090495 2.193535 2.810514 4.225317 45 H 3.309755 1.091108 2.181671 2.753605 4.188531 46 H 5.989638 4.211117 2.772594 2.166578 1.092407 47 H 6.772778 4.711350 3.507551 2.172200 1.092936 48 H 5.768924 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217350 5.715419 10.201495 6.704823 27 C 4.868682 7.214055 6.515482 10.418056 7.307864 28 C 6.128996 8.515351 7.874788 11.750004 8.692425 29 C 6.577150 8.977098 8.523773 12.808452 9.494579 30 C 5.864866 8.202111 7.933818 12.641160 9.044729 31 C 4.514114 6.830391 6.574635 11.406107 7.713062 32 H 6.760673 7.930232 7.035197 8.807417 7.110746 33 H 5.676590 7.563490 7.156861 11.195662 8.010049 34 H 2.411573 4.130465 3.107317 7.020440 3.705660 35 H 2.121070 4.272564 4.332322 9.781019 5.694211 36 H 3.491381 1.081063 2.215569 6.611673 2.942314 37 H 4.824475 2.746860 2.727994 4.584370 2.163250 38 H 6.862318 5.077538 4.648187 2.673236 3.408985 39 H 6.175241 5.882385 4.631241 2.673441 3.409786 40 H 3.767088 4.026930 2.681443 4.593204 2.153046 41 H 4.889044 7.109844 6.235673 9.645635 6.838942 42 H 7.644927 10.048613 9.603722 13.823511 10.567168 43 H 6.510229 8.766094 8.639192 13.541786 9.826111 44 H 3.358544 5.079313 4.952749 9.799781 6.063231 45 H 2.559664 3.873059 3.486732 8.044830 4.416086 46 H 2.756277 4.797537 4.168463 8.517332 5.049758 47 H 2.702842 4.532557 4.420771 9.432610 5.596547 48 H 3.435154 5.726778 5.396694 10.188784 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967765 8.999359 8.948747 7.848944 6.649156 27 C 8.626423 9.519910 9.267744 8.056521 6.988388 28 C 10.012719 10.904185 10.626540 9.394499 8.353492 29 C 10.779943 11.772552 11.621584 10.443290 9.318875 30 C 10.267473 11.363475 11.376515 10.290886 9.073306 31 C 8.911976 10.034653 10.110560 9.076327 7.823781 32 H 7.870853 8.303490 8.027253 7.276842 6.788463 33 H 9.013819 9.972196 10.032666 9.142542 8.093447 34 H 5.029120 5.919990 5.767524 4.660861 3.470302 35 H 6.798030 8.064153 8.383624 7.524474 6.151315 36 H 2.940062 4.261568 5.278895 5.290532 4.290620 37 H 1.085424 2.135492 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159207 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173527 8.950677 8.566810 7.304541 6.340145 42 H 11.858492 12.838629 12.658136 11.460018 10.359172 43 H 11.003515 12.152399 12.248221 11.207614 9.956454 44 H 7.008781 8.164235 8.485008 7.726911 6.498085 45 H 5.334796 6.432252 6.740324 6.042840 4.862287 46 H 6.414288 7.393186 7.255121 6.088672 4.861375 47 H 6.810860 7.960166 8.092012 7.109741 5.797930 48 H 7.817832 8.910150 8.888499 7.764007 6.487892 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505335 5.409737 6.183924 6.968745 7.043681 33 H 3.030645 3.512046 3.879335 3.860329 3.416329 34 H 3.192536 3.612401 4.998989 5.878820 5.632029 35 H 2.762006 4.048218 5.009258 5.062522 4.102165 36 H 7.271777 8.289730 9.586772 10.019101 9.199822 37 H 8.272280 9.073005 10.446423 11.099596 10.462163 38 H 9.974981 10.538962 11.924239 12.763905 12.310538 39 H 8.074730 8.095886 9.377885 10.519129 10.509566 40 H 5.839945 6.066691 7.409607 8.421501 8.264738 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383432 2.165392 1.084902 44 H 2.740050 3.978427 4.908925 4.961395 4.031802 45 H 3.453183 4.464930 5.683822 6.108721 5.414063 46 H 3.329984 3.685394 4.785846 5.490952 5.257437 47 H 4.009111 4.748887 5.679448 6.002240 5.433256 48 H 2.665061 3.207682 3.966847 4.283283 3.885554 31 32 33 34 35 31 C 0.000000 32 H 6.361019 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989112 4.939212 0.000000 35 H 2.822373 7.099865 4.712162 3.477651 0.000000 36 H 7.829596 8.735606 8.487399 5.170400 5.219459 37 H 9.082737 8.330952 9.187331 5.557964 6.815589 38 H 10.966905 9.052501 10.808178 6.942233 8.936794 39 H 9.373909 7.330021 9.424390 4.961392 8.060585 40 H 7.073549 6.440733 7.518494 2.702727 5.604246 41 H 3.371261 5.056100 4.098319 3.176405 4.531533 42 H 3.392062 7.725403 4.622332 6.934256 6.071684 43 H 2.137792 7.847907 3.938396 6.552723 4.573018 44 H 2.798011 5.163447 2.683101 3.642087 2.564060 45 H 4.096689 4.614381 3.792531 2.553046 3.056110 46 H 4.259933 7.311400 6.160059 2.614721 3.063811 47 H 4.433112 8.530624 6.745526 3.861263 2.517165 48 H 3.079325 7.764590 5.621788 3.716572 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324837 0.000000 38 H 4.726918 2.462429 0.000000 39 H 6.304295 4.964000 4.308053 0.000000 40 H 4.757459 4.302352 4.962821 2.477659 0.000000 41 H 8.185045 8.731405 9.990737 7.242108 5.376608 42 H 11.087236 12.184117 13.834472 11.493603 9.442163 43 H 9.715362 11.115026 13.068776 11.478046 9.187935 44 H 5.965147 7.011313 8.965138 8.253645 6.074887 45 H 4.771753 5.428811 7.244254 6.627688 4.575759 46 H 5.813789 6.860501 8.424264 6.308078 3.967239 47 H 5.432606 7.011638 8.900185 7.514968 5.116670 48 H 6.732032 8.111479 9.907129 8.017539 5.634212 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958043 4.510625 0.000000 45 H 4.539426 7.164356 6.068052 1.773115 0.000000 46 H 3.523762 6.454820 6.092444 4.758599 4.400915 47 H 4.916916 6.925437 6.014077 4.910577 4.845282 48 H 3.563204 5.188120 4.585722 4.419879 4.745972 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432345452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888259303 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000019 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2012. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2012. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2427 95. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000219 -0.000003007 -0.000001862 2 9 -0.000000551 -0.000001572 -0.000001078 3 9 0.000002179 0.000002588 0.000001245 4 8 0.000000595 0.000000860 0.000000066 5 7 -0.000001899 0.000000845 0.000000488 6 7 -0.000002119 0.000001506 0.000001545 7 7 -0.000002965 0.000002039 0.000001528 8 7 0.000000291 -0.000000789 -0.000000588 9 7 0.000000121 0.000002063 0.000001255 10 6 -0.000002774 0.000002131 0.000002081 11 6 -0.000002585 0.000001366 0.000001358 12 6 -0.000001439 -0.000000565 -0.000000048 13 6 0.000000150 -0.000000103 -0.000000173 14 6 0.000000737 -0.000001369 -0.000000901 15 6 0.000002300 -0.000001091 -0.000001018 16 6 0.000000392 -0.000001808 -0.000001202 17 6 -0.000000392 -0.000002481 -0.000001630 18 6 0.000000079 -0.000001467 -0.000000811 19 6 0.000000179 0.000001445 0.000000924 20 6 0.000000043 -0.000000613 -0.000000361 21 6 -0.000000705 -0.000001002 -0.000000647 22 6 -0.000000473 -0.000000387 -0.000000133 23 6 -0.000000051 0.000000814 0.000000525 24 6 0.000000772 0.000001128 0.000000586 25 6 0.000000794 0.000000427 0.000000167 26 6 0.000000591 0.000000078 0.000000102 27 6 0.000001218 0.000001216 0.000000558 28 6 0.000001280 0.000001553 0.000000878 29 6 0.000001171 0.000000814 0.000000296 30 6 0.000000507 -0.000000275 -0.000000275 31 6 0.000000055 -0.000000563 -0.000000392 32 1 -0.000002967 0.000003095 0.000002449 33 1 -0.000002264 0.000000680 0.000000891 34 1 0.000000562 0.000000383 0.000000298 35 1 0.000000356 -0.000002032 -0.000001308 36 1 -0.000000639 -0.000003126 -0.000001831 37 1 -0.000001292 -0.000001819 -0.000000949 38 1 -0.000001209 -0.000000607 -0.000000198 39 1 0.000001385 0.000001958 0.000001032 40 1 0.000001322 0.000000715 0.000000234 41 1 0.000001459 0.000001806 0.000000935 42 1 0.000001339 0.000001078 0.000000493 43 1 0.000000123 -0.000000872 -0.000000576 44 1 -0.000001806 -0.000001043 -0.000000349 45 1 -0.000001690 -0.000000530 -0.000000061 46 1 0.000002718 -0.000000461 -0.000000751 47 1 0.000002720 -0.000002004 -0.000001721 48 1 0.000002599 -0.000001001 -0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003126 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 0.000000438 RMS 0.000000072 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= -1.36D-12 DEPred=-1.14D-11 R= 1.20D-01 Trust test= 1.20D-01 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00230 0.00291 0.00340 0.00466 0.00674 Eigenvalues --- 0.00872 0.00964 0.01475 0.01561 0.01654 Eigenvalues --- 0.01808 0.01898 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02157 0.02170 0.02181 0.02191 Eigenvalues --- 0.02197 0.02206 0.02216 0.02224 0.02232 Eigenvalues --- 0.02235 0.02240 0.02255 0.02290 0.02439 Eigenvalues --- 0.02484 0.02544 0.03115 0.03459 0.04692 Eigenvalues --- 0.04760 0.04898 0.05254 0.05448 0.05551 Eigenvalues --- 0.05635 0.06041 0.06252 0.06732 0.07172 Eigenvalues --- 0.07270 0.08460 0.08499 0.09370 0.12725 Eigenvalues --- 0.14909 0.15699 0.15726 0.15909 0.15980 Eigenvalues --- 0.15998 0.16000 0.16003 0.16004 0.16011 Eigenvalues --- 0.16019 0.16106 0.16155 0.16883 0.18528 Eigenvalues --- 0.19217 0.20555 0.21049 0.22014 0.22155 Eigenvalues --- 0.22672 0.22941 0.23391 0.23647 0.23966 Eigenvalues --- 0.24210 0.24713 0.24967 0.24973 0.24993 Eigenvalues --- 0.25177 0.25425 0.25799 0.25945 0.26668 Eigenvalues --- 0.28110 0.29226 0.29606 0.30144 0.30487 Eigenvalues --- 0.31729 0.33474 0.34388 0.34466 0.34569 Eigenvalues --- 0.34598 0.34793 0.34888 0.34977 0.35288 Eigenvalues --- 0.35360 0.35392 0.35417 0.35433 0.35457 Eigenvalues --- 0.35655 0.35912 0.35960 0.36535 0.37138 Eigenvalues --- 0.40777 0.41379 0.42144 0.42302 0.42658 Eigenvalues --- 0.43059 0.43734 0.45373 0.46102 0.46436 Eigenvalues --- 0.46751 0.46944 0.47150 0.47341 0.47723 Eigenvalues --- 0.47904 0.48316 0.49561 0.51194 0.52289 Eigenvalues --- 0.52566 0.54189 0.54709 0.56117 0.59424 Eigenvalues --- 0.63889 0.67347 1.25814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-6.81969324D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30196203D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 -0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 -0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 -0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 -0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 -0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 -0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 -0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 -0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 -0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00001 0.00001 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06149 D10 -0.00995 0.00000 0.00000 0.00001 0.00001 -0.00995 D11 3.13995 0.00000 0.00000 0.00000 0.00000 3.13996 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55339 0.00000 0.00000 0.00001 0.00001 -1.55338 D15 2.59039 -0.00000 0.00000 0.00002 0.00002 2.59041 D16 0.54156 0.00000 0.00000 0.00002 0.00002 0.54158 D17 1.48098 0.00000 0.00000 0.00002 0.00002 1.48100 D18 -0.65842 0.00000 0.00000 0.00002 0.00002 -0.65840 D19 -2.70725 0.00000 0.00000 0.00002 0.00002 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00001 -0.00001 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 -0.00000 0.00000 0.00001 0.00001 0.94595 D31 3.06814 -0.00000 0.00000 0.00001 0.00001 3.06815 D32 -1.10195 0.00000 0.00000 0.00001 0.00001 -1.10194 D33 3.06660 -0.00000 0.00000 0.00001 0.00001 3.06661 D34 -1.09438 -0.00000 0.00000 0.00001 0.00001 -1.09437 D35 1.01871 0.00000 0.00000 0.00001 0.00001 1.01872 D36 -1.11842 -0.00000 0.00000 0.00001 0.00001 -1.11841 D37 1.00379 -0.00000 0.00000 0.00001 0.00001 1.00380 D38 3.11688 0.00000 0.00000 0.00001 0.00001 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 -0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03433 -0.00000 0.00000 -0.00001 -0.00001 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 -0.00001 -0.00001 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 -0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32951 0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 0.00000 0.00000 -0.00001 -0.00001 -2.86784 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28468 D75 -0.29983 -0.00000 0.00000 -0.00002 -0.00002 -0.29985 D76 2.84391 -0.00000 0.00000 -0.00002 -0.00002 2.84389 D77 3.13309 0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 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=-1.398136D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995282 7.984996 6.707002 2 9 0 -2.013257 10.796952 2.824104 3 9 0 2.465013 9.474915 0.055346 4 8 0 1.049350 8.394185 4.508636 5 7 0 1.082625 11.161262 5.094712 6 7 0 2.109829 10.877154 5.921971 7 7 0 2.698279 12.493234 4.451686 8 7 0 -0.529509 7.361450 6.476906 9 7 0 3.814718 4.262526 11.911967 10 6 0 3.050876 11.702734 5.498297 11 6 0 1.451392 12.117216 4.223886 12 6 0 -0.144339 10.404383 5.144988 13 6 0 -0.083827 9.167761 4.205480 14 6 0 -1.387559 8.322382 4.373126 15 6 0 -1.376790 7.100103 3.447923 16 6 0 -1.519750 7.874606 5.800606 17 6 0 -2.201344 7.297040 8.062451 18 6 0 -0.888212 7.035640 7.764945 19 6 0 3.015735 4.734954 11.210631 20 6 0 0.111600 6.450094 8.664308 21 6 0 -0.089908 6.416700 10.052586 22 6 0 0.857144 5.851899 10.892022 23 6 0 2.034201 5.314797 10.349164 24 6 0 2.251413 5.349794 8.964340 25 6 0 1.294767 5.913911 8.134130 26 6 0 0.063576 9.644275 2.769434 27 6 0 1.204425 9.322829 2.034229 28 6 0 1.351664 9.799487 0.739536 29 6 0 0.395588 10.598721 0.128780 30 6 0 -0.747993 10.925731 0.851695 31 6 0 -0.893002 10.448033 2.145213 32 1 0 4.024824 11.739416 5.967456 33 1 0 0.788517 12.504033 3.463095 34 1 0 0.848974 7.941033 5.352920 35 1 0 -2.242248 8.957261 4.125855 36 1 0 -2.739487 7.104884 8.980152 37 1 0 -0.985578 6.851403 10.484967 38 1 0 0.697391 5.831421 11.965106 39 1 0 3.163159 4.933111 8.548624 40 1 0 1.454049 5.936094 7.061423 41 1 0 1.973109 8.705236 2.482061 42 1 0 0.544981 10.954416 -0.884946 43 1 0 -1.528240 11.547345 0.425289 44 1 0 -0.975348 11.056830 4.874956 45 1 0 -0.275452 10.079370 6.178280 46 1 0 -0.498774 6.482914 3.651683 47 1 0 -2.274100 6.495432 3.601926 48 1 0 -1.346555 7.413052 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893707 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621612 4.241521 4.796235 0.000000 5 N 5.414560 3.856535 5.490899 2.828658 0.000000 6 N 5.919713 5.157814 6.042328 3.047502 1.349156 7 N 7.604426 5.265450 5.337834 4.418644 2.190427 8 N 2.553779 5.229449 7.393938 2.726431 4.352930 9 N 9.344761 12.619560 13.021912 8.917801 10.076302 10 C 7.199900 5.798034 5.910341 3.991495 2.080886 11 C 6.558506 3.963115 5.038443 3.755486 1.344683 12 C 4.052307 3.005572 5.794574 2.422960 1.442510 13 C 4.016604 2.878396 4.880015 1.405139 2.474953 14 C 2.854046 2.985710 5.900327 2.441730 3.831675 15 C 3.744882 3.802753 5.648784 2.947188 5.025301 16 C 1.735204 4.200384 7.172680 2.922229 4.251206 17 C 1.714895 6.302781 9.520072 4.939670 5.875725 18 C 2.541705 6.310713 8.753976 4.025337 5.294818 19 C 8.183995 11.505322 12.133051 7.885010 9.079583 20 C 3.979910 7.584074 9.423499 4.682785 5.989992 21 C 4.700392 8.668151 10.762208 5.995310 6.961769 22 C 6.075005 9.888582 11.538849 6.873702 7.864412 23 C 6.759513 10.151969 11.111025 6.675652 7.918075 24 C 6.290284 9.249943 9.820002 5.528704 7.079071 25 C 4.972987 7.936213 8.906008 4.399567 6.067763 26 C 5.254927 2.375897 3.627928 2.357817 2.957470 27 C 6.423561 3.626350 2.351210 2.647474 3.572286 28 C 7.602563 4.082040 1.346480 4.033904 4.571036 29 C 7.848730 3.620304 2.356024 4.946769 5.044695 30 C 6.926965 2.346885 3.614200 4.797122 4.627075 31 C 5.594287 1.355584 4.073177 3.684670 3.620959 32 H 7.995279 6.872214 6.520278 4.708734 3.122896 33 H 6.727686 3.342510 4.857875 4.248769 2.133473 34 H 4.075999 4.769020 5.747058 0.978935 3.239003 35 H 2.859139 2.265272 6.244623 3.361279 4.105007 36 H 2.450968 7.214965 10.599814 6.001004 6.794071 37 H 4.426846 8.678267 11.294530 6.499050 7.204665 38 H 6.776532 10.749979 12.579425 7.892438 8.703903 39 H 7.115614 9.692783 9.656664 5.724397 7.419433 40 H 4.911228 7.321546 7.913939 3.566892 5.595381 41 H 6.561538 4.514796 2.592937 2.248797 3.694722 42 H 8.887553 4.508484 2.599922 5.991653 6.007342 43 H 7.369020 2.559813 4.514188 5.767158 5.363692 44 H 4.107637 2.313177 6.129208 3.365007 2.072306 45 H 3.473244 3.845178 6.735417 2.717105 2.046700 46 H 4.221821 4.646448 5.538028 2.604614 5.144910 47 H 3.518579 4.379055 6.626820 3.933537 5.938517 48 H 4.646180 3.474806 4.927623 3.338423 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431053 6.391818 0.000000 9 N 9.085153 11.164533 7.616793 0.000000 10 C 1.321610 1.358165 5.711705 9.852680 0.000000 11 C 2.203357 1.322123 5.622932 11.242244 2.086688 12 C 2.430738 3.595058 3.343920 9.959345 3.466979 13 C 3.268103 4.342754 2.936114 9.932267 4.233655 14 C 4.599729 5.839199 2.466886 10.018994 5.691440 15 C 5.704695 6.833710 3.156093 10.326841 6.707643 16 C 4.712098 6.398678 1.304333 8.879887 5.969638 17 C 5.998757 8.002773 2.305024 7.760158 7.319211 18 C 5.209801 7.322973 1.376178 6.856057 6.514282 19 C 8.155809 10.294418 6.471120 1.163372 9.010103 20 C 5.577830 7.807473 2.454856 5.389419 6.800970 21 C 6.465020 8.721717 3.724419 4.831549 7.651682 22 C 7.178009 9.432658 4.867731 3.509080 8.254513 23 C 7.109541 9.314033 5.075016 2.592271 8.085189 24 C 6.310925 8.461234 4.238823 3.509214 7.280964 25 C 5.494702 7.669272 2.858276 4.832110 6.598636 26 C 3.955456 4.229445 4.394131 11.252565 4.539594 27 C 4.283717 4.257602 5.156638 11.401317 4.590545 28 C 5.347319 4.780137 6.511547 12.710145 5.399581 29 C 6.047910 5.251579 7.185710 13.808741 6.091068 30 C 5.820412 5.224346 6.662944 13.694752 6.051946 31 C 4.844073 4.732860 5.331293 12.482492 5.326502 32 H 2.100660 2.150703 6.337829 9.554331 1.081679 33 H 3.230893 2.150493 6.104621 12.184571 3.146808 34 H 3.245672 4.995467 1.870688 8.083821 4.361181 35 H 5.084545 6.084249 3.317759 10.924785 6.118691 36 H 6.862825 8.894416 3.349041 7.722186 8.172629 37 H 6.827089 9.044421 4.066043 5.637505 8.043336 38 H 7.998368 10.238886 5.828089 3.490270 9.046039 39 H 6.583347 8.611415 4.881050 3.490887 7.425961 40 H 5.112972 7.166235 2.511534 5.648130 6.184445 41 H 4.070492 4.330615 4.901800 10.585478 4.386827 42 H 6.984901 5.956870 8.262009 14.806538 6.898209 43 H 6.625573 5.913547 7.425715 14.613678 6.835778 44 H 3.262950 3.967109 4.052264 10.891595 4.125074 45 H 2.528185 4.201303 2.746053 9.134568 3.763263 46 H 5.591813 6.854568 2.958826 9.579594 6.576969 47 H 6.618228 7.837110 3.472621 10.541175 7.685545 48 H 6.028578 6.809860 4.157301 11.270442 6.879822 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953196 2.505703 1.501892 2.481009 17 C 7.163180 4.732700 4.781182 3.914677 4.691752 18 C 6.620819 4.331969 4.226436 3.661897 4.345059 19 C 10.283947 8.883723 8.850379 8.888764 9.227559 20 C 7.323159 5.299766 5.225423 4.916013 5.463377 21 C 8.297303 6.323694 6.461968 6.129584 6.763481 22 C 9.169043 7.399762 7.522646 7.323795 7.871663 23 C 9.172328 7.598249 7.554881 7.514456 7.902487 24 C 8.301201 6.773179 6.532761 6.569447 6.830687 25 C 7.334543 5.583040 5.284160 5.209678 5.523115 26 C 3.186989 2.502848 1.520204 2.534762 3.001302 27 C 3.558678 3.558897 2.529421 3.631764 3.688050 28 C 4.185990 4.691687 3.804271 4.784156 4.697499 29 C 4.493378 5.048923 4.347065 5.135738 5.137934 30 C 4.198643 4.366756 3.844404 4.425713 4.665963 31 C 3.550104 3.092095 2.557061 3.118745 3.624878 32 H 3.131345 4.454289 5.157421 6.596355 7.553060 33 H 1.080664 2.847369 3.527440 4.801007 5.821619 34 H 4.367852 2.664208 1.921353 2.471336 3.047983 35 H 4.861882 2.744816 2.170122 1.093028 2.158158 36 H 8.081399 5.685946 5.839990 4.953252 5.697589 37 H 8.536319 6.468905 6.753564 6.299204 7.052297 38 H 10.000311 8.254363 8.482527 8.257728 8.857437 39 H 8.558321 7.242866 6.880267 7.044925 7.164087 40 H 6.801315 5.117927 4.578771 4.582144 4.735604 41 H 3.866232 3.802876 2.723066 3.875150 3.838120 42 H 5.317316 6.094079 5.431388 6.189478 6.109230 43 H 4.861307 5.049465 4.694528 5.099568 5.379333 44 H 2.727156 1.090495 2.193534 2.810508 4.225313 45 H 3.309752 1.091108 2.181672 2.753611 4.188535 46 H 5.989651 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711351 3.507551 2.172200 1.092936 48 H 5.768928 4.233532 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032128 2.500736 3.716767 1.403224 22 C 5.971891 4.410131 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451131 2.424764 25 C 4.148633 3.760448 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201495 6.704822 27 C 4.868683 7.214052 6.515479 10.418052 7.307861 28 C 6.128998 8.515350 7.874786 11.749998 8.692422 29 C 6.577153 8.977098 8.523773 12.808449 9.494577 30 C 5.864869 8.202111 7.933819 12.641160 9.044730 31 C 4.514116 6.830390 6.574636 11.406108 7.713063 32 H 6.760688 7.930251 7.035226 8.807476 7.110785 33 H 5.676588 7.563473 7.156860 11.195687 8.010057 34 H 2.411573 4.130463 3.107316 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824471 2.746864 2.727993 4.584371 2.163250 38 H 6.862316 5.077541 4.648186 2.673236 3.408985 39 H 6.175243 5.882382 4.631241 2.673440 3.409785 40 H 3.767090 4.026926 2.681442 4.593205 2.153046 41 H 4.889044 7.109840 6.235669 9.645629 6.838937 42 H 7.644930 10.048613 9.603721 13.823507 10.567166 43 H 6.510232 8.766095 8.639194 13.541787 9.826112 44 H 3.358534 5.079292 4.952736 9.799778 6.063222 45 H 2.559668 3.873051 3.486728 8.044828 4.416082 46 H 2.756278 4.797543 4.168464 8.517325 5.049756 47 H 2.702843 4.532566 4.420773 9.432605 5.596547 48 H 3.435154 5.726783 5.396695 10.188778 6.502492 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967754 8.999350 8.948746 7.848953 6.649165 27 C 8.626410 9.519898 9.267740 8.056528 6.988396 28 C 10.012706 10.904172 10.626535 9.394505 8.353499 29 C 10.779932 11.772541 11.621581 10.443297 9.318883 30 C 10.267465 11.363467 11.376515 10.290894 9.073315 31 C 8.911967 10.034646 10.110561 9.076336 7.823791 32 H 7.870872 8.303517 8.027308 7.276921 6.788534 33 H 9.013803 9.972189 10.032686 9.142587 8.093489 34 H 5.029111 5.919982 5.767524 4.660870 3.470314 35 H 6.798026 8.064150 8.383623 7.524476 6.151318 36 H 2.940065 4.261570 5.278893 5.290527 4.290615 37 H 1.085424 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150504 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173512 8.950662 8.566803 7.304546 6.340152 42 H 11.858481 12.838618 12.658132 11.460024 10.359179 43 H 11.003508 12.152393 12.248222 11.207623 9.956464 44 H 7.008757 8.164215 8.485004 7.726921 6.498096 45 H 5.334775 6.432235 6.740321 6.042852 4.862302 46 H 6.414290 7.393185 7.255116 6.088662 4.861366 47 H 6.810867 7.960171 8.092007 7.109728 5.797917 48 H 7.817832 8.910149 8.888494 7.764000 6.487885 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505311 5.409697 6.183871 6.968693 7.043641 33 H 3.030664 3.512079 3.879366 3.860345 3.416330 34 H 3.192536 3.612398 4.998986 5.878818 5.632028 35 H 2.762008 4.048222 5.009262 5.062528 4.102169 36 H 7.271774 8.289728 9.586770 10.019102 9.199823 37 H 8.272262 9.072984 10.446403 11.099578 10.462147 38 H 9.974967 10.538944 11.924221 12.763889 12.310525 39 H 8.074746 8.095901 9.377899 10.519143 10.509582 40 H 5.839965 6.066710 7.409625 8.421519 8.264755 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740054 3.978430 4.908930 4.961403 4.031811 45 H 3.453184 4.464925 5.683817 6.108721 5.414067 46 H 3.329986 3.685399 4.785852 5.490957 5.257439 47 H 4.009113 4.748893 5.679456 6.002247 5.433261 48 H 2.665063 3.207689 3.966856 4.283291 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360993 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989128 4.939237 0.000000 35 H 2.822377 7.099864 4.712152 3.477652 0.000000 36 H 7.829595 8.735625 8.487376 5.170398 5.219459 37 H 9.082721 8.330949 9.187292 5.557948 6.815582 38 H 10.966894 9.052515 10.808156 6.942222 8.936790 39 H 9.373926 7.330122 9.424457 4.961408 8.060589 40 H 7.073568 6.440823 7.518559 2.702754 5.604251 41 H 3.371261 5.056062 4.098359 3.176400 4.531536 42 H 3.392062 7.725345 4.622347 6.934253 6.071689 43 H 2.137792 7.847868 3.938386 6.552723 4.573023 44 H 2.798019 5.163449 2.683089 3.642086 2.564054 45 H 4.096695 4.614388 3.792526 2.553045 3.056119 46 H 4.259934 7.311400 6.160078 2.614716 3.063811 47 H 4.433114 8.530625 6.745531 3.861261 2.517166 48 H 3.079326 7.764578 5.621801 3.716568 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324848 0.000000 38 H 4.726922 2.462430 0.000000 39 H 6.304288 4.964000 4.308053 0.000000 40 H 4.757451 4.302352 4.962821 2.477660 0.000000 41 H 8.185040 8.731383 9.990717 7.242122 5.376628 42 H 11.087236 12.184099 13.834455 11.493616 9.442179 43 H 9.715363 11.115012 13.068765 11.478061 9.187953 44 H 5.965124 7.011273 8.965109 8.253667 6.074912 45 H 4.771743 5.428775 7.244229 6.627711 4.575790 46 H 5.813796 6.860505 8.424266 6.308064 3.967223 47 H 5.432618 7.011652 8.900194 7.514949 5.116647 48 H 6.732038 8.111481 9.907129 8.017530 5.634202 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958051 4.510636 0.000000 45 H 4.539417 7.164355 6.068059 1.773115 0.000000 46 H 3.523768 6.454825 6.092445 4.758595 4.400916 47 H 4.916922 6.925445 6.014080 4.910572 4.845287 48 H 3.563211 5.188128 4.585724 4.419878 4.745975 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431190799 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887104538 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1358 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2390 71. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000249 -0.000003028 -0.000001851 2 9 -0.000000408 -0.000001690 -0.000000874 3 9 0.000002148 0.000002566 0.000001257 4 8 0.000000689 0.000000631 0.000000536 5 7 -0.000002265 0.000000752 0.000001015 6 7 -0.000002243 0.000001405 0.000001087 7 7 -0.000002712 0.000002281 0.000002059 8 7 0.000000421 -0.000000893 -0.000000733 9 7 0.000000131 0.000002063 0.000001250 10 6 -0.000002711 0.000002384 0.000001865 11 6 -0.000002314 0.000000817 0.000000951 12 6 -0.000001432 -0.000000321 -0.000000019 13 6 0.000000082 -0.000000140 -0.000000175 14 6 0.000000777 -0.000001279 -0.000000980 15 6 0.000002306 -0.000001163 -0.000001145 16 6 0.000000491 -0.000001605 -0.000001009 17 6 -0.000000380 -0.000002536 -0.000001544 18 6 0.000000046 -0.000001333 -0.000000858 19 6 0.000000147 0.000001456 0.000000953 20 6 0.000000034 -0.000000663 -0.000000448 21 6 -0.000000686 -0.000001018 -0.000000510 22 6 -0.000000718 -0.000000317 -0.000000099 23 6 0.000000145 0.000000732 0.000000432 24 6 0.000000825 0.000001155 0.000000586 25 6 0.000000765 0.000000456 0.000000146 26 6 0.000000404 0.000000198 -0.000000035 27 6 0.000001190 0.000001230 0.000000581 28 6 0.000001444 0.000001549 0.000000757 29 6 0.000001116 0.000000818 0.000000291 30 6 0.000000428 -0.000000276 -0.000000210 31 6 0.000000103 -0.000000570 -0.000000321 32 1 -0.000003041 0.000003083 0.000002447 33 1 -0.000002352 0.000000698 0.000000758 34 1 0.000000587 0.000000446 0.000000202 35 1 0.000000332 -0.000001973 -0.000001352 36 1 -0.000000715 -0.000003124 -0.000001870 37 1 -0.000001288 -0.000001862 -0.000000943 38 1 -0.000001227 -0.000000624 -0.000000177 39 1 0.000001399 0.000001985 0.000001011 40 1 0.000001357 0.000000738 0.000000233 41 1 0.000001443 0.000001837 0.000000884 42 1 0.000001355 0.000001086 0.000000445 43 1 0.000000144 -0.000000873 -0.000000577 44 1 -0.000001897 -0.000001010 -0.000000387 45 1 -0.000001726 -0.000000664 -0.000000131 46 1 0.000002717 -0.000000451 -0.000000736 47 1 0.000002736 -0.000001951 -0.000001690 48 1 0.000002602 -0.000001001 -0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003124 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 0.000000352 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= -1.36D-12 DEPred=-1.40D-11 R= 9.76D-02 Trust test= 9.76D-02 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00214 0.00284 0.00328 0.00449 0.00732 Eigenvalues --- 0.00866 0.00959 0.01452 0.01572 0.01655 Eigenvalues --- 0.01809 0.01897 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02157 0.02170 0.02181 0.02191 Eigenvalues --- 0.02197 0.02206 0.02216 0.02225 0.02232 Eigenvalues --- 0.02234 0.02241 0.02252 0.02289 0.02438 Eigenvalues --- 0.02481 0.02525 0.03127 0.03507 0.04688 Eigenvalues --- 0.04751 0.04889 0.05259 0.05453 0.05557 Eigenvalues --- 0.05634 0.06047 0.06288 0.06749 0.07177 Eigenvalues --- 0.07317 0.08456 0.08503 0.09346 0.12754 Eigenvalues --- 0.15147 0.15681 0.15742 0.15915 0.15979 Eigenvalues --- 0.15997 0.16000 0.16003 0.16004 0.16011 Eigenvalues --- 0.16019 0.16103 0.16158 0.16950 0.18564 Eigenvalues --- 0.19318 0.20521 0.21083 0.22016 0.22129 Eigenvalues --- 0.22651 0.22939 0.23410 0.23633 0.23974 Eigenvalues --- 0.24203 0.24715 0.24960 0.24975 0.24998 Eigenvalues --- 0.25185 0.25438 0.25796 0.25921 0.26701 Eigenvalues --- 0.28018 0.29234 0.29645 0.30138 0.30531 Eigenvalues --- 0.31792 0.33468 0.34393 0.34469 0.34593 Eigenvalues --- 0.34616 0.34797 0.34908 0.34966 0.35288 Eigenvalues --- 0.35361 0.35392 0.35421 0.35432 0.35458 Eigenvalues --- 0.35655 0.35911 0.35974 0.36530 0.37166 Eigenvalues --- 0.40774 0.41356 0.42171 0.42314 0.42632 Eigenvalues --- 0.43066 0.43790 0.45373 0.46149 0.46471 Eigenvalues --- 0.46810 0.46955 0.47181 0.47360 0.47754 Eigenvalues --- 0.47909 0.48376 0.49552 0.51552 0.52397 Eigenvalues --- 0.52525 0.54174 0.54727 0.56158 0.59407 Eigenvalues --- 0.64114 0.67462 1.25828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-3.99898042D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13967800D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 -0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 -0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 -0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 -0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 -0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 -0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 -0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 -0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00001 -0.00001 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 -0.00001 -0.00001 -1.55339 D15 2.59041 0.00000 0.00000 -0.00002 -0.00002 2.59039 D16 0.54158 -0.00000 0.00000 -0.00002 -0.00002 0.54156 D17 1.48100 -0.00000 0.00000 -0.00002 -0.00002 1.48098 D18 -0.65840 -0.00000 0.00000 -0.00002 -0.00002 -0.65842 D19 -2.70723 -0.00000 0.00000 -0.00002 -0.00002 -2.70725 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 0.00000 0.00000 -0.00001 -0.00001 0.94594 D31 3.06815 0.00000 0.00000 -0.00001 -0.00001 3.06814 D32 -1.10194 -0.00000 0.00000 -0.00001 -0.00001 -1.10195 D33 3.06661 0.00000 0.00000 -0.00001 -0.00001 3.06660 D34 -1.09437 0.00000 0.00000 -0.00001 -0.00001 -1.09438 D35 1.01872 -0.00000 0.00000 -0.00001 -0.00001 1.01871 D36 -1.11841 0.00000 0.00000 -0.00001 -0.00001 -1.11842 D37 1.00380 0.00000 0.00000 -0.00001 -0.00001 1.00379 D38 3.11689 -0.00000 0.00000 -0.00001 -0.00001 3.11688 D39 -1.04089 -0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00001 0.00001 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 -0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 0.00000 0.00000 -0.00000 -0.00000 0.98310 D59 3.07741 0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 -0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 -0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 -0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86784 -0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 -0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00002 0.00002 2.85479 D74 -0.28468 0.00000 0.00000 0.00002 0.00002 -0.28466 D75 -0.29985 0.00000 0.00000 0.00002 0.00002 -0.29983 D76 2.84389 0.00000 0.00000 0.00002 0.00002 2.84391 D77 3.13309 -0.00000 0.00000 0.00000 0.00000 3.13309 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 0.00000 0.00000 -0.00000 -0.00000 0.03254 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 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 0.000022 0.000004 NO Predicted change in Energy=-9.648878D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995285 7.984989 6.706998 2 9 0 -2.013256 10.796960 2.824110 3 9 0 2.464993 9.474902 0.055329 4 8 0 1.049349 8.394188 4.508633 5 7 0 1.082634 11.161255 5.094716 6 7 0 2.109823 10.877148 5.921994 7 7 0 2.698310 12.493206 4.451700 8 7 0 -0.529508 7.361458 6.476906 9 7 0 3.814725 4.262545 11.911970 10 6 0 3.050884 11.702714 5.498326 11 6 0 1.451424 12.117193 4.223883 12 6 0 -0.144337 10.404387 5.144984 13 6 0 -0.083828 9.167764 4.205477 14 6 0 -1.387560 8.322387 4.373125 15 6 0 -1.376796 7.100108 3.447923 16 6 0 -1.519750 7.874610 5.800606 17 6 0 -2.201347 7.297031 8.062447 18 6 0 -0.888213 7.035641 7.764943 19 6 0 3.015741 4.734970 11.210634 20 6 0 0.111600 6.450098 8.664307 21 6 0 -0.089921 6.416677 10.052583 22 6 0 0.857132 5.851880 10.892019 23 6 0 2.034206 5.314808 10.349165 24 6 0 2.251431 5.349832 8.964344 25 6 0 1.294782 5.913945 8.134133 26 6 0 0.063571 9.644276 2.769431 27 6 0 1.204415 9.322825 2.034219 28 6 0 1.351649 9.799480 0.739525 29 6 0 0.395573 10.598717 0.128773 30 6 0 -0.748003 10.925732 0.851695 31 6 0 -0.893007 10.448037 2.145214 32 1 0 4.024824 11.739395 5.967501 33 1 0 0.788565 12.504006 3.463076 34 1 0 0.848973 7.941038 5.352919 35 1 0 -2.242249 8.957268 4.125857 36 1 0 -2.739493 7.104870 8.980145 37 1 0 -0.985605 6.851356 10.484962 38 1 0 0.697368 5.831381 11.965101 39 1 0 3.163189 4.933174 8.548631 40 1 0 1.454076 5.936147 7.061428 41 1 0 1.973100 8.705229 2.482048 42 1 0 0.544962 10.954410 -0.884954 43 1 0 -1.528250 11.547350 0.425291 44 1 0 -0.975340 11.056841 4.874948 45 1 0 -0.275458 10.079375 6.178275 46 1 0 -0.498780 6.482917 3.651681 47 1 0 -2.274107 6.495439 3.601928 48 1 0 -1.346562 7.413057 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893708 0.000000 3 F 8.733795 5.428508 0.000000 4 O 4.621614 4.241519 4.796239 0.000000 5 N 5.414568 3.856539 5.490913 2.828650 0.000000 6 N 5.919708 5.157819 6.042367 3.047504 1.349156 7 N 7.604434 5.265468 5.337853 4.418627 2.190427 8 N 2.553779 5.229445 7.393939 2.726430 4.352919 9 N 9.344761 12.619554 13.021920 8.917801 10.076283 10 C 7.199898 5.798046 5.910383 3.991489 2.080886 11 C 6.558520 3.963128 5.038439 3.755464 1.344684 12 C 4.052318 3.005566 5.794578 2.422959 1.442509 13 C 4.016608 2.878393 4.880016 1.405139 2.474952 14 C 2.854046 2.985708 5.900324 2.441730 3.831673 15 C 3.744875 3.802754 5.648777 2.947190 5.025299 16 C 1.735204 4.200381 7.172678 2.922229 4.251201 17 C 1.714895 6.302781 9.520073 4.939673 5.875728 18 C 2.541705 6.310711 8.753978 4.025338 5.294812 19 C 8.183996 11.505317 12.133058 7.885010 9.079564 20 C 3.979910 7.584070 9.423503 4.682786 5.989982 21 C 4.700392 8.668155 10.762222 5.995320 6.961778 22 C 6.075004 9.888584 11.538863 6.873710 7.864416 23 C 6.759513 10.151964 11.111031 6.675652 7.918059 24 C 6.290285 9.249931 9.819998 5.528694 7.079035 25 C 4.972989 7.936201 8.906002 4.399555 6.067727 26 C 5.254929 2.375896 3.627928 2.357818 2.957476 27 C 6.423562 3.626350 2.351210 2.647478 3.572296 28 C 7.602562 4.082040 1.346480 4.033907 4.571049 29 C 7.848728 3.620304 2.356024 4.946772 5.044709 30 C 6.926964 2.346886 3.614200 4.797124 4.627087 31 C 5.594288 1.355584 4.073177 3.684671 3.620967 32 H 7.995271 6.872226 6.520335 4.708732 3.122896 33 H 6.727709 3.342527 4.857842 4.248742 2.133473 34 H 4.076001 4.769017 5.747062 0.978935 3.238991 35 H 2.859140 2.265270 6.244619 3.361279 4.105008 36 H 2.450967 7.214965 10.599815 6.001007 6.794076 37 H 4.426845 8.678278 11.294551 6.499067 7.204693 38 H 6.776531 10.749985 12.579445 7.892451 8.703918 39 H 7.115616 9.692766 9.656653 5.724379 7.419382 40 H 4.911231 7.321527 7.913923 3.566865 5.595326 41 H 6.561539 4.514795 2.592937 2.248802 3.694729 42 H 8.887550 4.508484 2.599922 5.991656 6.007357 43 H 7.369019 2.559814 4.514188 5.767160 5.363703 44 H 4.107659 2.313167 6.129204 3.365007 2.072307 45 H 3.473249 3.845165 6.735424 2.717108 2.046700 46 H 4.221814 4.646448 5.538020 2.604616 5.144906 47 H 3.518568 4.379056 6.626811 3.933538 5.938515 48 H 4.646174 3.474808 4.927613 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431035 6.391800 0.000000 9 N 9.085124 11.164488 7.616794 0.000000 10 C 1.321610 1.358164 5.711684 9.852635 0.000000 11 C 2.203357 1.322124 5.622919 11.242214 2.086688 12 C 2.430738 3.595059 3.343919 9.959343 3.466979 13 C 3.268108 4.342751 2.936113 9.932267 4.233657 14 C 4.599726 5.839198 2.466887 10.018996 5.691439 15 C 5.704697 6.833707 3.156096 10.326846 6.707644 16 C 4.712087 6.398672 1.304333 8.879888 5.969627 17 C 5.998746 8.002772 2.305024 7.760159 7.319200 18 C 5.209784 7.322960 1.376178 6.856057 6.514262 19 C 8.155780 10.294376 6.471121 1.163372 9.010059 20 C 5.577808 7.807450 2.454856 5.389419 6.800942 21 C 6.465017 8.721716 3.724421 4.831549 7.651674 22 C 7.178001 9.432648 4.867733 3.509080 8.254498 23 C 7.109513 9.313996 5.075016 2.592271 8.085148 24 C 6.310876 8.461173 4.238821 3.509214 7.280901 25 C 5.494654 7.669216 2.858274 4.832110 6.598577 26 C 3.955474 4.229453 4.394130 11.252565 4.539611 27 C 4.283746 4.257611 5.156638 11.401321 4.590572 28 C 5.347353 4.780157 6.511547 12.710150 5.399619 29 C 6.047940 5.251607 7.185709 13.808744 6.091106 30 C 5.820435 5.224374 6.662942 13.694753 6.051977 31 C 4.844088 4.732880 5.331291 12.482491 5.326523 32 H 2.100660 2.150703 6.337805 9.554274 1.081679 33 H 3.230893 2.150493 6.104612 12.184545 3.146808 34 H 3.245663 4.995445 1.870687 8.083820 4.361165 35 H 5.084543 6.084254 3.317759 10.924785 6.118693 36 H 6.862815 8.894419 3.349041 7.722188 8.172620 37 H 6.827104 9.044443 4.066048 5.637504 8.043349 38 H 7.998371 10.238891 5.828092 3.490270 9.046037 39 H 6.583284 8.611332 4.881047 3.490888 7.425877 40 H 5.112905 7.166158 2.511530 5.648129 6.184366 41 H 4.070522 4.330615 4.901801 10.585484 4.386851 42 H 6.984934 5.956902 8.262008 14.806542 6.898251 43 H 6.625593 5.913579 7.425713 14.613677 6.835809 44 H 3.262947 3.967113 4.052270 10.891596 4.125074 45 H 2.528179 4.201302 2.746050 9.134570 3.763259 46 H 5.591814 6.854559 2.958830 9.579601 6.576967 47 H 6.618226 7.837107 3.472623 10.541181 7.685543 48 H 6.028586 6.809862 4.157303 11.270448 6.879830 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325127 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811375 3.913723 2.553596 1.532998 0.000000 16 C 5.414188 2.953197 2.505704 1.501892 2.481009 17 C 7.163188 4.732710 4.781186 3.914677 4.691747 18 C 6.620814 4.331973 4.226438 3.661897 4.345059 19 C 10.283919 8.883721 8.850379 8.888765 9.227564 20 C 7.323145 5.299768 5.225425 4.916013 5.463378 21 C 8.297311 6.323712 6.461978 6.129587 6.763480 22 C 9.169044 7.399776 7.522655 7.323798 7.871663 23 C 9.172303 7.598247 7.554881 7.514457 7.902491 24 C 8.301153 6.773164 6.532752 6.569446 6.830695 25 C 7.334498 5.583023 5.284150 5.209677 5.523122 26 C 3.186986 2.502848 1.520204 2.534760 3.001300 27 C 3.558670 3.558900 2.529422 3.631762 3.688045 28 C 4.185988 4.691690 3.804272 4.784153 4.697492 29 C 4.493385 5.048924 4.347064 5.135734 5.137929 30 C 4.198656 4.366754 3.844404 4.425710 4.665960 31 C 3.550113 3.092092 2.557060 3.118743 3.624876 32 H 3.131345 4.454288 5.157425 6.596353 7.553062 33 H 1.080664 2.847371 3.527427 4.801005 5.821609 34 H 4.367830 2.664206 1.921353 2.471336 3.047986 35 H 4.861888 2.744815 2.170122 1.093028 2.158158 36 H 8.081411 5.685958 5.839995 4.953252 5.697583 37 H 8.536349 6.468936 6.753583 6.299210 7.052293 38 H 10.000325 8.254384 8.482540 8.257732 8.857435 39 H 8.558254 7.242839 6.880251 7.044922 7.164097 40 H 6.801249 5.117896 4.578750 4.582140 4.735616 41 H 3.866216 3.802881 2.723068 3.875148 3.838115 42 H 5.317326 6.094080 5.431388 6.189474 6.109224 43 H 4.861325 5.049463 4.694527 5.099566 5.379330 44 H 2.727162 1.090495 2.193535 2.810513 4.225316 45 H 3.309754 1.091108 2.181671 2.753605 4.188532 46 H 5.989638 4.211117 2.772593 2.166578 1.092407 47 H 6.772778 4.711350 3.507551 2.172200 1.092936 48 H 5.768924 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217349 5.715419 10.201495 6.704823 27 C 4.868682 7.214054 6.515481 10.418056 7.307863 28 C 6.128996 8.515351 7.874788 11.750003 8.692425 29 C 6.577150 8.977098 8.523773 12.808452 9.494579 30 C 5.864867 8.202111 7.933818 12.641160 9.044730 31 C 4.514114 6.830391 6.574635 11.406107 7.713062 32 H 6.760674 7.930233 7.035199 8.807421 7.110749 33 H 5.676590 7.563489 7.156861 11.195664 8.010049 34 H 2.411573 4.130465 3.107317 7.020440 3.705660 35 H 2.121070 4.272563 4.332322 9.781019 5.694211 36 H 3.491382 1.081063 2.215569 6.611673 2.942314 37 H 4.824475 2.746860 2.727994 4.584370 2.163250 38 H 6.862318 5.077538 4.648187 2.673236 3.408985 39 H 6.175241 5.882385 4.631241 2.673441 3.409786 40 H 3.767088 4.026930 2.681443 4.593204 2.153046 41 H 4.889044 7.109844 6.235673 9.645635 6.838942 42 H 7.644928 10.048613 9.603722 13.823510 10.567167 43 H 6.510230 8.766094 8.639193 13.541786 9.826111 44 H 3.358544 5.079312 4.952748 9.799780 6.063230 45 H 2.559664 3.873059 3.486732 8.044829 4.416086 46 H 2.756277 4.797538 4.168463 8.517332 5.049759 47 H 2.702842 4.532557 4.420771 9.432610 5.596547 48 H 3.435154 5.726778 5.396694 10.188784 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967764 8.999358 8.948747 7.848945 6.649156 27 C 8.626422 9.519910 9.267743 8.056521 6.988388 28 C 10.012718 10.904184 10.626539 9.394499 8.353492 29 C 10.779943 11.772551 11.621584 10.443290 9.318876 30 C 10.267473 11.363474 11.376515 10.290886 9.073306 31 C 8.911975 10.034653 10.110560 9.076327 7.823782 32 H 7.870855 8.303492 8.027257 7.276847 6.788467 33 H 9.013818 9.972195 10.032667 9.142545 8.093450 34 H 5.029119 5.919990 5.767524 4.660861 3.470303 35 H 6.798029 8.064152 8.383624 7.524474 6.151316 36 H 2.940062 4.261568 5.278895 5.290532 4.290620 37 H 1.085424 2.135492 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173526 8.950676 8.566809 7.304541 6.340145 42 H 11.858492 12.838628 12.658135 11.460018 10.359172 43 H 11.003515 12.152399 12.248221 11.207615 9.956455 44 H 7.008780 8.164234 8.485007 7.726911 6.498085 45 H 5.334795 6.432251 6.740323 6.042840 4.862287 46 H 6.414289 7.393186 7.255121 6.088672 4.861375 47 H 6.810861 7.960167 8.092011 7.109740 5.797929 48 H 7.817832 8.910151 8.888499 7.764007 6.487892 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505333 5.409734 6.183920 6.968740 7.043677 33 H 3.030646 3.512048 3.879338 3.860330 3.416329 34 H 3.192536 3.612401 4.998989 5.878820 5.632029 35 H 2.762007 4.048219 5.009258 5.062523 4.102165 36 H 7.271777 8.289730 9.586772 10.019102 9.199822 37 H 8.272279 9.073004 10.446422 11.099596 10.462163 38 H 9.974980 10.538961 11.924238 12.763904 12.310537 39 H 8.074730 8.095887 9.377886 10.519129 10.509567 40 H 5.839946 6.066691 7.409608 8.421502 8.264739 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383432 2.165392 1.084902 44 H 2.740051 3.978427 4.908926 4.961396 4.031803 45 H 3.453183 4.464929 5.683821 6.108721 5.414063 46 H 3.329984 3.685394 4.785846 5.490952 5.257437 47 H 4.009111 4.748888 5.679449 6.002240 5.433257 48 H 2.665061 3.207683 3.966848 4.283284 3.885555 31 32 33 34 35 31 C 0.000000 32 H 6.361017 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989113 4.939214 0.000000 35 H 2.822374 7.099865 4.712161 3.477651 0.000000 36 H 7.829596 8.735608 8.487398 5.170400 5.219459 37 H 9.082736 8.330953 9.187329 5.557963 6.815588 38 H 10.966905 9.052503 10.808177 6.942233 8.936794 39 H 9.373910 7.330027 9.424394 4.961393 8.060585 40 H 7.073550 6.440738 7.518498 2.702729 5.604246 41 H 3.371261 5.056096 4.098322 3.176405 4.531533 42 H 3.392062 7.725398 4.622333 6.934255 6.071684 43 H 2.137792 7.847904 3.938395 6.552723 4.573019 44 H 2.798012 5.163448 2.683101 3.642087 2.564059 45 H 4.096690 4.614382 3.792531 2.553045 3.056111 46 H 4.259933 7.311400 6.160060 2.614721 3.063811 47 H 4.433113 8.530624 6.745526 3.861263 2.517166 48 H 3.079325 7.764589 5.621789 3.716572 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324838 0.000000 38 H 4.726918 2.462429 0.000000 39 H 6.304295 4.964000 4.308053 0.000000 40 H 4.757459 4.302352 4.962821 2.477659 0.000000 41 H 8.185044 8.731404 9.990736 7.242109 5.376609 42 H 11.087236 12.184117 13.834471 11.493604 9.442163 43 H 9.715362 11.115026 13.068775 11.478047 9.187936 44 H 5.965145 7.011310 8.965136 8.253645 6.074888 45 H 4.771752 5.428809 7.244253 6.627689 4.575760 46 H 5.813790 6.860501 8.424264 6.308077 3.967239 47 H 5.432607 7.011639 8.900186 7.514967 5.116669 48 H 6.732033 8.111479 9.907129 8.017539 5.634212 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958044 4.510626 0.000000 45 H 4.539425 7.164356 6.068053 1.773115 0.000000 46 H 3.523762 6.454820 6.092444 4.758599 4.400915 47 H 4.916916 6.925438 6.014077 4.910577 4.845282 48 H 3.563205 5.188121 4.585722 4.419879 4.745972 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432246802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888160648 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000017 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2028. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2028. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2768 367. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000214 -0.000003012 -0.000001866 2 9 -0.000000548 -0.000001583 -0.000001050 3 9 0.000002165 0.000002588 0.000001253 4 8 0.000000599 0.000000840 0.000000110 5 7 -0.000001927 0.000000818 0.000000522 6 7 -0.000002137 0.000001497 0.000001502 7 7 -0.000002948 0.000002053 0.000001567 8 7 0.000000317 -0.000000806 -0.000000594 9 7 0.000000124 0.000002062 0.000001256 10 6 -0.000002765 0.000002161 0.000002065 11 6 -0.000002553 0.000001339 0.000001333 12 6 -0.000001445 -0.000000541 -0.000000042 13 6 0.000000158 -0.000000110 -0.000000168 14 6 0.000000733 -0.000001368 -0.000000909 15 6 0.000002306 -0.000001098 -0.000001032 16 6 0.000000386 -0.000001770 -0.000001186 17 6 -0.000000390 -0.000002487 -0.000001615 18 6 0.000000069 -0.000001451 -0.000000824 19 6 0.000000176 0.000001446 0.000000926 20 6 0.000000042 -0.000000622 -0.000000364 21 6 -0.000000703 -0.000000999 -0.000000632 22 6 -0.000000499 -0.000000380 -0.000000127 23 6 -0.000000034 0.000000808 0.000000516 24 6 0.000000780 0.000001129 0.000000581 25 6 0.000000791 0.000000425 0.000000163 26 6 0.000000567 0.000000093 0.000000096 27 6 0.000001214 0.000001220 0.000000558 28 6 0.000001310 0.000001551 0.000000854 29 6 0.000001160 0.000000813 0.000000303 30 6 0.000000502 -0.000000275 -0.000000277 31 6 0.000000076 -0.000000568 -0.000000388 32 1 -0.000002974 0.000003093 0.000002448 33 1 -0.000002272 0.000000676 0.000000880 34 1 0.000000565 0.000000388 0.000000287 35 1 0.000000352 -0.000002028 -0.000001313 36 1 -0.000000644 -0.000003128 -0.000001836 37 1 -0.000001292 -0.000001821 -0.000000950 38 1 -0.000001210 -0.000000608 -0.000000196 39 1 0.000001386 0.000001959 0.000001030 40 1 0.000001324 0.000000718 0.000000233 41 1 0.000001458 0.000001808 0.000000931 42 1 0.000001341 0.000001079 0.000000489 43 1 0.000000126 -0.000000872 -0.000000576 44 1 -0.000001812 -0.000001038 -0.000000355 45 1 -0.000001696 -0.000000543 -0.000000067 46 1 0.000002716 -0.000000460 -0.000000750 47 1 0.000002721 -0.000001998 -0.000001717 48 1 0.000002600 -0.000001000 -0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003128 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 0.000000357 RMS 0.000000061 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= -2.14D-11 DEPred=-9.65D-12 R= 2.22D+00 Trust test= 2.22D+00 RLast= 6.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00230 0.00291 0.00339 0.00467 0.00678 Eigenvalues --- 0.00872 0.00964 0.01476 0.01567 0.01654 Eigenvalues --- 0.01809 0.01899 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02157 0.02170 0.02181 0.02191 Eigenvalues --- 0.02197 0.02206 0.02216 0.02224 0.02232 Eigenvalues --- 0.02236 0.02240 0.02258 0.02290 0.02440 Eigenvalues --- 0.02485 0.02546 0.03124 0.03513 0.04693 Eigenvalues --- 0.04761 0.04897 0.05256 0.05448 0.05552 Eigenvalues --- 0.05634 0.06043 0.06283 0.06734 0.07172 Eigenvalues --- 0.07275 0.08460 0.08498 0.09370 0.12731 Eigenvalues --- 0.14946 0.15700 0.15725 0.15909 0.15980 Eigenvalues --- 0.15998 0.16000 0.16003 0.16004 0.16011 Eigenvalues --- 0.16019 0.16106 0.16150 0.16897 0.18533 Eigenvalues --- 0.19233 0.20565 0.21055 0.22014 0.22157 Eigenvalues --- 0.22673 0.22943 0.23396 0.23653 0.23968 Eigenvalues --- 0.24217 0.24714 0.24962 0.24974 0.24994 Eigenvalues --- 0.25178 0.25422 0.25800 0.25944 0.26676 Eigenvalues --- 0.28120 0.29440 0.29647 0.30144 0.30507 Eigenvalues --- 0.31755 0.33481 0.34390 0.34469 0.34579 Eigenvalues --- 0.34601 0.34800 0.34890 0.34981 0.35289 Eigenvalues --- 0.35360 0.35392 0.35418 0.35432 0.35457 Eigenvalues --- 0.35656 0.35912 0.35967 0.36541 0.37141 Eigenvalues --- 0.40771 0.41388 0.42177 0.42303 0.42674 Eigenvalues --- 0.43054 0.43740 0.45373 0.46129 0.46442 Eigenvalues --- 0.46773 0.46950 0.47150 0.47344 0.47732 Eigenvalues --- 0.47909 0.48335 0.49554 0.51329 0.52293 Eigenvalues --- 0.52572 0.54196 0.54720 0.56126 0.59426 Eigenvalues --- 0.63904 0.67368 1.25806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-4.93989809D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30010890D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 -0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 -0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 -0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 -0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 -0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 -0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 -0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 -0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 -0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 -0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00001 0.00001 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06149 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55339 0.00000 0.00000 0.00001 0.00001 -1.55338 D15 2.59039 -0.00000 0.00000 0.00002 0.00002 2.59041 D16 0.54156 0.00000 0.00000 0.00002 0.00002 0.54158 D17 1.48098 0.00000 0.00000 0.00002 0.00002 1.48100 D18 -0.65842 0.00000 0.00000 0.00002 0.00002 -0.65840 D19 -2.70725 0.00000 0.00000 0.00002 0.00002 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 -0.00000 0.00000 0.00001 0.00001 0.94595 D31 3.06814 -0.00000 0.00000 0.00001 0.00001 3.06815 D32 -1.10195 0.00000 0.00000 0.00001 0.00001 -1.10194 D33 3.06660 -0.00000 0.00000 0.00001 0.00001 3.06661 D34 -1.09438 -0.00000 0.00000 0.00001 0.00001 -1.09437 D35 1.01871 0.00000 0.00000 0.00001 0.00001 1.01872 D36 -1.11842 -0.00000 0.00000 0.00001 0.00001 -1.11841 D37 1.00379 -0.00000 0.00000 0.00001 0.00001 1.00380 D38 3.11688 0.00000 0.00000 0.00001 0.00001 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 -0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00001 -0.00001 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 -0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32951 0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 0.00000 0.00000 -0.00001 -0.00001 -2.86784 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28468 D75 -0.29983 -0.00000 0.00000 -0.00002 -0.00002 -0.29985 D76 2.84391 -0.00000 0.00000 -0.00002 -0.00002 2.84389 D77 3.13309 0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 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 0.000021 0.000004 NO Predicted change in Energy=-1.097806D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995282 7.984996 6.707002 2 9 0 -2.013257 10.796952 2.824104 3 9 0 2.465012 9.474915 0.055345 4 8 0 1.049350 8.394185 4.508636 5 7 0 1.082625 11.161262 5.094712 6 7 0 2.109829 10.877154 5.921972 7 7 0 2.698280 12.493234 4.451686 8 7 0 -0.529509 7.361451 6.476906 9 7 0 3.814719 4.262526 11.911967 10 6 0 3.050877 11.702733 5.498298 11 6 0 1.451393 12.117215 4.223886 12 6 0 -0.144339 10.404383 5.144987 13 6 0 -0.083827 9.167761 4.205480 14 6 0 -1.387558 8.322382 4.373126 15 6 0 -1.376790 7.100103 3.447923 16 6 0 -1.519749 7.874606 5.800606 17 6 0 -2.201344 7.297040 8.062451 18 6 0 -0.888212 7.035640 7.764945 19 6 0 3.015735 4.734954 11.210631 20 6 0 0.111599 6.450095 8.664308 21 6 0 -0.089908 6.416699 10.052586 22 6 0 0.857144 5.851898 10.892021 23 6 0 2.034202 5.314797 10.349164 24 6 0 2.251413 5.349795 8.964340 25 6 0 1.294767 5.913912 8.134130 26 6 0 0.063576 9.644275 2.769434 27 6 0 1.204425 9.322829 2.034228 28 6 0 1.351663 9.799487 0.739536 29 6 0 0.395588 10.598721 0.128780 30 6 0 -0.747993 10.925730 0.851696 31 6 0 -0.893002 10.448033 2.145213 32 1 0 4.024824 11.739416 5.967457 33 1 0 0.788518 12.504033 3.463095 34 1 0 0.848974 7.941033 5.352920 35 1 0 -2.242248 8.957262 4.125855 36 1 0 -2.739488 7.104883 8.980152 37 1 0 -0.985579 6.851402 10.484967 38 1 0 0.697391 5.831420 11.965106 39 1 0 3.163160 4.933113 8.548624 40 1 0 1.454050 5.936095 7.061423 41 1 0 1.973109 8.705236 2.482060 42 1 0 0.544981 10.954416 -0.884947 43 1 0 -1.528241 11.547345 0.425289 44 1 0 -0.975348 11.056830 4.874955 45 1 0 -0.275452 10.079370 6.178280 46 1 0 -0.498774 6.482914 3.651684 47 1 0 -2.274100 6.495432 3.601926 48 1 0 -1.346554 7.413052 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893706 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621612 4.241521 4.796236 0.000000 5 N 5.414560 3.856535 5.490900 2.828658 0.000000 6 N 5.919713 5.157814 6.042329 3.047502 1.349156 7 N 7.604426 5.265451 5.337835 4.418643 2.190427 8 N 2.553779 5.229449 7.393939 2.726430 4.352930 9 N 9.344761 12.619559 13.021912 8.917801 10.076302 10 C 7.199900 5.798034 5.910342 3.991494 2.080886 11 C 6.558507 3.963115 5.038443 3.755485 1.344683 12 C 4.052308 3.005572 5.794574 2.422960 1.442510 13 C 4.016604 2.878395 4.880015 1.405139 2.474953 14 C 2.854046 2.985710 5.900327 2.441730 3.831675 15 C 3.744882 3.802753 5.648784 2.947188 5.025300 16 C 1.735204 4.200383 7.172680 2.922229 4.251205 17 C 1.714895 6.302780 9.520072 4.939670 5.875725 18 C 2.541705 6.310713 8.753976 4.025337 5.294818 19 C 8.183995 11.505321 12.133051 7.885010 9.079582 20 C 3.979910 7.584073 9.423499 4.682785 5.989992 21 C 4.700392 8.668151 10.762209 5.995310 6.961769 22 C 6.075005 9.888582 11.538849 6.873702 7.864412 23 C 6.759513 10.151969 11.111025 6.675652 7.918075 24 C 6.290284 9.249942 9.820002 5.528704 7.079070 25 C 4.972987 7.936212 8.906008 4.399567 6.067762 26 C 5.254927 2.375897 3.627928 2.357817 2.957470 27 C 6.423561 3.626350 2.351210 2.647474 3.572286 28 C 7.602563 4.082040 1.346480 4.033904 4.571036 29 C 7.848730 3.620304 2.356024 4.946769 5.044696 30 C 6.926964 2.346885 3.614200 4.797122 4.627075 31 C 5.594287 1.355584 4.073177 3.684670 3.620959 32 H 7.995278 6.872214 6.520280 4.708733 3.122896 33 H 6.727686 3.342510 4.857874 4.248769 2.133473 34 H 4.075999 4.769019 5.747058 0.978935 3.239003 35 H 2.859139 2.265271 6.244623 3.361279 4.105007 36 H 2.450968 7.214964 10.599814 6.001004 6.794071 37 H 4.426846 8.678267 11.294531 6.499050 7.204666 38 H 6.776532 10.749978 12.579426 7.892439 8.703904 39 H 7.115614 9.692782 9.656664 5.724396 7.419432 40 H 4.911228 7.321544 7.913938 3.566891 5.595380 41 H 6.561538 4.514796 2.592937 2.248798 3.694722 42 H 8.887553 4.508484 2.599922 5.991653 6.007342 43 H 7.369020 2.559813 4.514188 5.767159 5.363692 44 H 4.107638 2.313176 6.129207 3.365007 2.072306 45 H 3.473244 3.845176 6.735417 2.717106 2.046700 46 H 4.221821 4.646447 5.538028 2.604614 5.144910 47 H 3.518579 4.379055 6.626820 3.933537 5.938517 48 H 4.646180 3.474806 4.927622 3.338423 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431052 6.391818 0.000000 9 N 9.085152 11.164532 7.616793 0.000000 10 C 1.321610 1.358165 5.711704 9.852679 0.000000 11 C 2.203357 1.322123 5.622932 11.242243 2.086688 12 C 2.430738 3.595058 3.343920 9.959346 3.466979 13 C 3.268103 4.342754 2.936114 9.932267 4.233655 14 C 4.599728 5.839199 2.466886 10.018994 5.691440 15 C 5.704694 6.833710 3.156093 10.326841 6.707643 16 C 4.712097 6.398678 1.304333 8.879887 5.969637 17 C 5.998756 8.002772 2.305024 7.760158 7.319210 18 C 5.209801 7.322973 1.376178 6.856057 6.514281 19 C 8.155808 10.294417 6.471120 1.163372 9.010102 20 C 5.577830 7.807473 2.454856 5.389419 6.800969 21 C 6.465020 8.721717 3.724419 4.831549 7.651682 22 C 7.178009 9.432658 4.867731 3.509080 8.254513 23 C 7.109540 9.314032 5.075016 2.592271 8.085188 24 C 6.310923 8.461232 4.238823 3.509214 7.280963 25 C 5.494701 7.669270 2.858276 4.832110 6.598634 26 C 3.955457 4.229445 4.394130 11.252564 4.539594 27 C 4.283717 4.257602 5.156638 11.401317 4.590545 28 C 5.347320 4.780137 6.511547 12.710145 5.399582 29 C 6.047910 5.251580 7.185710 13.808741 6.091069 30 C 5.820413 5.224347 6.662943 13.694752 6.051947 31 C 4.844073 4.732861 5.331292 12.482492 5.326503 32 H 2.100660 2.150703 6.337828 9.554330 1.081679 33 H 3.230893 2.150493 6.104621 12.184571 3.146808 34 H 3.245671 4.995467 1.870688 8.083820 4.361181 35 H 5.084545 6.084249 3.317759 10.924785 6.118691 36 H 6.862825 8.894416 3.349041 7.722186 8.172628 37 H 6.827090 9.044422 4.066043 5.637505 8.043337 38 H 7.998368 10.238887 5.828089 3.490270 9.046039 39 H 6.583345 8.611413 4.881050 3.490887 7.425958 40 H 5.112969 7.166233 2.511534 5.648130 6.184442 41 H 4.070493 4.330615 4.901800 10.585478 4.386828 42 H 6.984902 5.956871 8.262009 14.806538 6.898210 43 H 6.625574 5.913549 7.425715 14.613678 6.835779 44 H 3.262950 3.967109 4.052265 10.891595 4.125074 45 H 2.528185 4.201303 2.746053 9.134569 3.763263 46 H 5.591812 6.854568 2.958826 9.579594 6.576969 47 H 6.618228 7.837109 3.472621 10.541175 7.685544 48 H 6.028578 6.809861 4.157301 11.270442 6.879822 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953196 2.505703 1.501892 2.481009 17 C 7.163181 4.732700 4.781182 3.914677 4.691752 18 C 6.620819 4.331969 4.226436 3.661897 4.345059 19 C 10.283946 8.883723 8.850379 8.888764 9.227559 20 C 7.323158 5.299766 5.225424 4.916013 5.463377 21 C 8.297303 6.323695 6.461968 6.129584 6.763481 22 C 9.169043 7.399763 7.522646 7.323796 7.871663 23 C 9.172327 7.598249 7.554881 7.514455 7.902487 24 C 8.301199 6.773179 6.532761 6.569447 6.830687 25 C 7.334541 5.583039 5.284159 5.209678 5.523115 26 C 3.186989 2.502848 1.520204 2.534762 3.001302 27 C 3.558678 3.558897 2.529421 3.631764 3.688050 28 C 4.185990 4.691687 3.804271 4.784156 4.697499 29 C 4.493378 5.048923 4.347065 5.135738 5.137934 30 C 4.198643 4.366756 3.844404 4.425713 4.665963 31 C 3.550104 3.092094 2.557061 3.118745 3.624878 32 H 3.131345 4.454289 5.157421 6.596355 7.553060 33 H 1.080664 2.847369 3.527440 4.801007 5.821619 34 H 4.367851 2.664208 1.921353 2.471336 3.047983 35 H 4.861882 2.744816 2.170122 1.093028 2.158158 36 H 8.081399 5.685946 5.839991 4.953252 5.697589 37 H 8.536320 6.468906 6.753565 6.299205 7.052296 38 H 10.000311 8.254364 8.482527 8.257728 8.857437 39 H 8.558319 7.242865 6.880267 7.044925 7.164087 40 H 6.801313 5.117927 4.578771 4.582144 4.735604 41 H 3.866231 3.802876 2.723066 3.875150 3.838120 42 H 5.317317 6.094079 5.431388 6.189478 6.109230 43 H 4.861307 5.049465 4.694528 5.099568 5.379333 44 H 2.727156 1.090495 2.193534 2.810508 4.225312 45 H 3.309752 1.091109 2.181672 2.753610 4.188535 46 H 5.989651 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233532 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716914 3.032128 2.500736 3.716767 1.403224 22 C 5.971891 4.410131 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451131 2.424764 25 C 4.148633 3.760448 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201494 6.704822 27 C 4.868683 7.214052 6.515479 10.418052 7.307861 28 C 6.128998 8.515350 7.874786 11.749999 8.692422 29 C 6.577153 8.977098 8.523773 12.808449 9.494577 30 C 5.864869 8.202111 7.933819 12.641159 9.044730 31 C 4.514115 6.830389 6.574635 11.406108 7.713063 32 H 6.760687 7.930250 7.035225 8.807475 7.110784 33 H 5.676588 7.563473 7.156861 11.195687 8.010057 34 H 2.411573 4.130463 3.107316 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824471 2.746864 2.727993 4.584371 2.163250 38 H 6.862316 5.077541 4.648186 2.673236 3.408985 39 H 6.175243 5.882382 4.631241 2.673440 3.409785 40 H 3.767090 4.026926 2.681442 4.593205 2.153046 41 H 4.889044 7.109841 6.235670 9.645629 6.838938 42 H 7.644930 10.048613 9.603721 13.823507 10.567166 43 H 6.510232 8.766094 8.639193 13.541787 9.826112 44 H 3.358535 5.079293 4.952737 9.799778 6.063222 45 H 2.559668 3.873051 3.486728 8.044828 4.416083 46 H 2.756278 4.797543 4.168463 8.517325 5.049756 47 H 2.702843 4.532566 4.420773 9.432605 5.596546 48 H 3.435154 5.726782 5.396695 10.188778 6.502492 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967754 8.999350 8.948746 7.848952 6.649165 27 C 8.626410 9.519898 9.267740 8.056527 6.988395 28 C 10.012707 10.904172 10.626535 9.394504 8.353499 29 C 10.779933 11.772541 11.621582 10.443296 9.318883 30 C 10.267465 11.363467 11.376515 10.290894 9.073315 31 C 8.911967 10.034646 10.110561 9.076336 7.823791 32 H 7.870871 8.303517 8.027307 7.276919 6.788532 33 H 9.013804 9.972189 10.032686 9.142586 8.093487 34 H 5.029111 5.919983 5.767524 4.660870 3.470313 35 H 6.798026 8.064150 8.383623 7.524476 6.151318 36 H 2.940065 4.261570 5.278893 5.290527 4.290615 37 H 1.085424 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150504 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173513 8.950663 8.566804 7.304546 6.340152 42 H 11.858482 12.838618 12.658133 11.460024 10.359179 43 H 11.003508 12.152393 12.248222 11.207623 9.956463 44 H 7.008758 8.164217 8.485004 7.726921 6.498096 45 H 5.334776 6.432236 6.740321 6.042852 4.862302 46 H 6.414290 7.393185 7.255116 6.088662 4.861366 47 H 6.810867 7.960171 8.092007 7.109729 5.797918 48 H 7.817832 8.910149 8.888494 7.764000 6.487885 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505312 5.409698 6.183873 6.968694 7.043642 33 H 3.030663 3.512078 3.879365 3.860345 3.416330 34 H 3.192536 3.612398 4.998986 5.878819 5.632029 35 H 2.762008 4.048222 5.009262 5.062527 4.102169 36 H 7.271774 8.289728 9.586770 10.019101 9.199822 37 H 8.272262 9.072985 10.446403 11.099579 10.462147 38 H 9.974967 10.538945 11.924222 12.763889 12.310525 39 H 8.074745 8.095900 9.377898 10.519142 10.509581 40 H 5.839965 6.066710 7.409625 8.421518 8.264755 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740054 3.978429 4.908930 4.961402 4.031810 45 H 3.453184 4.464925 5.683817 6.108721 5.414067 46 H 3.329986 3.685399 4.785852 5.490957 5.257439 47 H 4.009113 4.748893 5.679456 6.002247 5.433260 48 H 2.665062 3.207689 3.966856 4.283290 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360993 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989127 4.939237 0.000000 35 H 2.822376 7.099864 4.712153 3.477652 0.000000 36 H 7.829594 8.735624 8.487377 5.170398 5.219459 37 H 9.082721 8.330949 9.187293 5.557948 6.815583 38 H 10.966894 9.052514 10.808157 6.942222 8.936790 39 H 9.373925 7.330119 9.424455 4.961407 8.060589 40 H 7.073567 6.440821 7.518557 2.702753 5.604250 41 H 3.371261 5.056063 4.098358 3.176401 4.531536 42 H 3.392062 7.725346 4.622346 6.934253 6.071689 43 H 2.137792 7.847869 3.938386 6.552723 4.573022 44 H 2.798018 5.163449 2.683090 3.642086 2.564054 45 H 4.096695 4.614388 3.792526 2.553045 3.056118 46 H 4.259934 7.311400 6.160078 2.614717 3.063811 47 H 4.433114 8.530624 6.745531 3.861261 2.517165 48 H 3.079326 7.764578 5.621800 3.716568 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324848 0.000000 38 H 4.726922 2.462430 0.000000 39 H 6.304288 4.964000 4.308053 0.000000 40 H 4.757451 4.302352 4.962821 2.477660 0.000000 41 H 8.185041 8.731384 9.990717 7.242122 5.376628 42 H 11.087236 12.184100 13.834456 11.493616 9.442179 43 H 9.715363 11.115012 13.068765 11.478061 9.187952 44 H 5.965125 7.011274 8.965111 8.253666 6.074911 45 H 4.771743 5.428777 7.244230 6.627711 4.575789 46 H 5.813796 6.860505 8.424265 6.308064 3.967223 47 H 5.432617 7.011652 8.900194 7.514949 5.116647 48 H 6.732038 8.111481 9.907129 8.017530 5.634202 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958050 4.510634 0.000000 45 H 4.539418 7.164355 6.068058 1.773115 0.000000 46 H 3.523768 6.454825 6.092445 4.758595 4.400916 47 H 4.916922 6.925445 6.014080 4.910572 4.845287 48 H 3.563211 5.188128 4.585724 4.419877 4.745975 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431438597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887352322 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000016 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3103. Iteration 1 A*A^-1 deviation from orthogonality is 4.27D-15 for 1358 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1108. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2254 856. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000257 -0.000003023 -0.000001864 2 9 -0.000000443 -0.000001666 -0.000000887 3 9 0.000002134 0.000002569 0.000001264 4 8 0.000000663 0.000000664 0.000000506 5 7 -0.000002157 0.000000786 0.000000936 6 7 -0.000002263 0.000001430 0.000001139 7 7 -0.000002803 0.000002305 0.000001918 8 7 0.000000411 -0.000000880 -0.000000708 9 7 0.000000186 0.000002029 0.000001301 10 6 -0.000002737 0.000002279 0.000001963 11 6 -0.000002348 0.000000853 0.000000992 12 6 -0.000001416 -0.000000320 -0.000000000 13 6 0.000000079 -0.000000152 -0.000000172 14 6 0.000000781 -0.000001270 -0.000000982 15 6 0.000002303 -0.000001173 -0.000001149 16 6 0.000000485 -0.000001622 -0.000001014 17 6 -0.000000366 -0.000002543 -0.000001539 18 6 0.000000043 -0.000001335 -0.000000888 19 6 -0.000000105 0.000001605 0.000000727 20 6 0.000000030 -0.000000652 -0.000000470 21 6 -0.000000664 -0.000001044 -0.000000445 22 6 -0.000000567 -0.000000389 -0.000000149 23 6 0.000000218 0.000000692 0.000000504 24 6 0.000000804 0.000001149 0.000000752 25 6 0.000000823 0.000000431 0.000000157 26 6 0.000000432 0.000000182 -0.000000020 27 6 0.000001161 0.000001231 0.000000602 28 6 0.000001460 0.000001545 0.000000735 29 6 0.000001118 0.000000815 0.000000294 30 6 0.000000415 -0.000000267 -0.000000211 31 6 0.000000147 -0.000000588 -0.000000342 32 1 -0.000003011 0.000003092 0.000002457 33 1 -0.000002321 0.000000683 0.000000781 34 1 0.000000581 0.000000456 0.000000190 35 1 0.000000341 -0.000001987 -0.000001343 36 1 -0.000000722 -0.000003126 -0.000001861 37 1 -0.000001312 -0.000001860 -0.000000946 38 1 -0.000001247 -0.000000623 -0.000000212 39 1 0.000001376 0.000002011 0.000001003 40 1 0.000001354 0.000000748 0.000000226 41 1 0.000001447 0.000001833 0.000000889 42 1 0.000001355 0.000001084 0.000000447 43 1 0.000000143 -0.000000870 -0.000000578 44 1 -0.000001884 -0.000001018 -0.000000367 45 1 -0.000001722 -0.000000655 -0.000000139 46 1 0.000002716 -0.000000450 -0.000000737 47 1 0.000002735 -0.000001954 -0.000001691 48 1 0.000002601 -0.000001002 -0.000001067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003126 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 0.000000272 RMS 0.000000053 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 46 DE= 3.77D-11 DEPred=-1.10D-11 R=-3.44D+00 Trust test=-3.44D+00 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00203 0.00280 0.00323 0.00437 0.00771 Eigenvalues --- 0.00865 0.00960 0.01449 0.01582 0.01655 Eigenvalues --- 0.01809 0.01897 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02157 0.02170 0.02181 0.02192 Eigenvalues --- 0.02197 0.02206 0.02216 0.02225 0.02233 Eigenvalues --- 0.02235 0.02241 0.02256 0.02290 0.02442 Eigenvalues --- 0.02481 0.02525 0.03131 0.03540 0.04689 Eigenvalues --- 0.04757 0.04891 0.05264 0.05464 0.05557 Eigenvalues --- 0.05634 0.06054 0.06293 0.06753 0.07183 Eigenvalues --- 0.07346 0.08463 0.08508 0.09355 0.12762 Eigenvalues --- 0.15166 0.15692 0.15760 0.15909 0.15980 Eigenvalues --- 0.15998 0.16001 0.16003 0.16007 0.16012 Eigenvalues --- 0.16019 0.16101 0.16157 0.16956 0.18568 Eigenvalues --- 0.19374 0.20488 0.21124 0.22018 0.22122 Eigenvalues --- 0.22641 0.22944 0.23410 0.23647 0.23976 Eigenvalues --- 0.24210 0.24711 0.24957 0.24975 0.24998 Eigenvalues --- 0.25184 0.25428 0.25797 0.25923 0.26723 Eigenvalues --- 0.28104 0.29381 0.29700 0.30149 0.30555 Eigenvalues --- 0.31816 0.33477 0.34398 0.34468 0.34594 Eigenvalues --- 0.34618 0.34804 0.34904 0.34975 0.35291 Eigenvalues --- 0.35360 0.35393 0.35430 0.35432 0.35458 Eigenvalues --- 0.35656 0.35912 0.35975 0.36538 0.37172 Eigenvalues --- 0.40517 0.41376 0.42281 0.42332 0.42706 Eigenvalues --- 0.42995 0.43800 0.45374 0.46299 0.46493 Eigenvalues --- 0.46827 0.47037 0.47169 0.47391 0.47747 Eigenvalues --- 0.47921 0.48397 0.49566 0.51641 0.52380 Eigenvalues --- 0.52545 0.54218 0.54792 0.56174 0.59493 Eigenvalues --- 0.64120 0.67438 1.25767 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-4.87801581D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03328334D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 -0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 -0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 -0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 -0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 -0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 -0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 -0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11266 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 -0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 -0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 -0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 -0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00001 -0.00001 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09593 0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 -0.00003 -0.00003 -1.55340 D15 2.59041 0.00000 0.00000 -0.00003 -0.00003 2.59038 D16 0.54158 -0.00000 0.00000 -0.00003 -0.00003 0.54155 D17 1.48100 -0.00000 0.00000 -0.00002 -0.00002 1.48097 D18 -0.65840 -0.00000 0.00000 -0.00003 -0.00003 -0.65843 D19 -2.70723 -0.00000 0.00000 -0.00003 -0.00003 -2.70726 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00001 0.00001 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 0.00000 0.00000 -0.00002 -0.00002 0.94593 D31 3.06815 0.00000 0.00000 -0.00002 -0.00002 3.06814 D32 -1.10194 -0.00000 0.00000 -0.00002 -0.00002 -1.10196 D33 3.06661 0.00000 0.00000 -0.00001 -0.00001 3.06660 D34 -1.09437 0.00000 0.00000 -0.00001 -0.00001 -1.09438 D35 1.01872 -0.00000 0.00000 -0.00001 -0.00001 1.01871 D36 -1.11841 0.00000 0.00000 -0.00001 -0.00001 -1.11842 D37 1.00380 0.00000 0.00000 -0.00001 -0.00001 1.00378 D38 3.11689 -0.00000 0.00000 -0.00001 -0.00001 3.11688 D39 -1.04089 -0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00001 0.00001 -0.03433 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 0.00000 0.00000 0.00001 0.00001 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00001 0.00001 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 -0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00002 0.00002 2.33834 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00002 0.00002 -1.81009 D66 1.32950 -0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00002 0.00002 0.27575 D68 -2.86784 -0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 -0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00003 0.00003 2.85480 D74 -0.28468 0.00000 0.00000 0.00003 0.00003 -0.28465 D75 -0.29985 0.00000 0.00000 0.00003 0.00003 -0.29982 D76 2.84389 0.00000 0.00000 0.00003 0.00003 2.84392 D77 3.13309 -0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02811 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 0.00000 0.00000 -0.00000 -0.00000 0.03254 D103 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.903860D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995287 7.984983 6.706996 2 9 0 -2.013256 10.796968 2.824112 3 9 0 2.464981 9.474890 0.055321 4 8 0 1.049348 8.394190 4.508632 5 7 0 1.082640 11.161251 5.094718 6 7 0 2.109820 10.877146 5.922008 7 7 0 2.698327 12.493190 4.451705 8 7 0 -0.529508 7.361463 6.476907 9 7 0 3.814728 4.262555 11.911972 10 6 0 3.050889 11.702705 5.498340 11 6 0 1.451442 12.117181 4.223881 12 6 0 -0.144336 10.404391 5.144983 13 6 0 -0.083830 9.167767 4.205476 14 6 0 -1.387562 8.322391 4.373126 15 6 0 -1.376800 7.100113 3.447923 16 6 0 -1.519750 7.874613 5.800606 17 6 0 -2.201349 7.297025 8.062444 18 6 0 -0.888213 7.035641 7.764942 19 6 0 3.015744 4.734978 11.210634 20 6 0 0.111601 6.450100 8.664307 21 6 0 -0.089930 6.416660 10.052581 22 6 0 0.857124 5.851865 10.892017 23 6 0 2.034208 5.314815 10.349165 24 6 0 2.251443 5.349857 8.964347 25 6 0 1.294793 5.913967 8.134135 26 6 0 0.063568 9.644278 2.769429 27 6 0 1.204409 9.322821 2.034215 28 6 0 1.351641 9.799473 0.739519 29 6 0 0.395566 10.598713 0.128769 30 6 0 -0.748007 10.925733 0.851693 31 6 0 -0.893009 10.448040 2.145213 32 1 0 4.024825 11.739385 5.967523 33 1 0 0.788591 12.503991 3.463065 34 1 0 0.848972 7.941042 5.352918 35 1 0 -2.242251 8.957273 4.125859 36 1 0 -2.739497 7.104859 8.980141 37 1 0 -0.985622 6.851322 10.484959 38 1 0 0.697352 5.831351 11.965098 39 1 0 3.163209 4.933215 8.548635 40 1 0 1.454095 5.936183 7.061432 41 1 0 1.973092 8.705224 2.482043 42 1 0 0.544953 10.954403 -0.884960 43 1 0 -1.528253 11.547352 0.425290 44 1 0 -0.975335 11.056848 4.874947 45 1 0 -0.275459 10.079377 6.178274 46 1 0 -0.498785 6.482921 3.651679 47 1 0 -2.274111 6.495444 3.601929 48 1 0 -1.346568 7.413062 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893714 0.000000 3 F 8.733793 5.428508 0.000000 4 O 4.621616 4.241519 4.796239 0.000000 5 N 5.414574 3.856544 5.490921 2.828645 0.000000 6 N 5.919707 5.157824 6.042390 3.047508 1.349156 7 N 7.604440 5.265477 5.337863 4.418616 2.190427 8 N 2.553779 5.229447 7.393937 2.726429 4.352913 9 N 9.344761 12.619554 13.021921 8.917802 10.076272 10 C 7.199899 5.798053 5.910407 3.991486 2.080886 11 C 6.558530 3.963136 5.038438 3.755452 1.344684 12 C 4.052326 3.005566 5.794581 2.422959 1.442509 13 C 4.016611 2.878393 4.880016 1.405139 2.474951 14 C 2.854046 2.985710 5.900321 2.441730 3.831673 15 C 3.744871 3.802756 5.648770 2.947191 5.025299 16 C 1.735204 4.200384 7.172676 2.922229 4.251200 17 C 1.714895 6.302786 9.520072 4.939675 5.875732 18 C 2.541705 6.310714 8.753977 4.025340 5.294811 19 C 8.183996 11.505317 12.133059 7.885010 9.079554 20 C 3.979910 7.584072 9.423502 4.682787 5.989977 21 C 4.700391 8.668163 10.762228 5.995328 6.961786 22 C 6.075004 9.888590 11.538869 6.873716 7.864421 23 C 6.759514 10.151966 11.111032 6.675653 7.918050 24 C 6.290286 9.249928 9.819992 5.528689 7.079013 25 C 4.972990 7.936198 8.905995 4.399548 6.067706 26 C 5.254931 2.375896 3.627928 2.357818 2.957480 27 C 6.423562 3.626350 2.351210 2.647477 3.572301 28 C 7.602561 4.082040 1.346480 4.033907 4.571057 29 C 7.848729 3.620304 2.356024 4.946771 5.044717 30 C 6.926966 2.346886 3.614200 4.797123 4.627094 31 C 5.594291 1.355584 4.073177 3.684671 3.620972 32 H 7.995269 6.872235 6.520367 4.708732 3.122896 33 H 6.727723 3.342534 4.857825 4.248725 2.133473 34 H 4.076001 4.769016 5.747061 0.978935 3.238984 35 H 2.859140 2.265273 6.244617 3.361279 4.105010 36 H 2.450966 7.214970 10.599814 6.001009 6.794082 37 H 4.426844 8.678291 11.294562 6.499079 7.204713 38 H 6.776530 10.749994 12.579455 7.892461 8.703930 39 H 7.115617 9.692758 9.656641 5.724368 7.419350 40 H 4.911233 7.321519 7.913908 3.566849 5.595291 41 H 6.561538 4.514795 2.592937 2.248801 3.694733 42 H 8.887551 4.508484 2.599922 5.991655 6.007366 43 H 7.369022 2.559814 4.514188 5.767160 5.363711 44 H 4.107671 2.313168 6.129206 3.365007 2.072308 45 H 3.473255 3.845164 6.735427 2.717108 2.046699 46 H 4.221810 4.646449 5.538012 2.604617 5.144904 47 H 3.518560 4.379059 6.626804 3.933539 5.938515 48 H 4.646169 3.474810 4.927606 3.338427 5.215941 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431026 6.391790 0.000000 9 N 9.085109 11.164465 7.616794 0.000000 10 C 1.321610 1.358164 5.711673 9.852612 0.000000 11 C 2.203357 1.322123 5.622912 11.242198 2.086688 12 C 2.430737 3.595059 3.343918 9.959341 3.466979 13 C 3.268112 4.342748 2.936113 9.932267 4.233659 14 C 4.599727 5.839197 2.466887 10.018997 5.691439 15 C 5.704700 6.833705 3.156098 10.326850 6.707645 16 C 4.712083 6.398669 1.304333 8.879888 5.969623 17 C 5.998743 8.002774 2.305024 7.760159 7.319197 18 C 5.209777 7.322954 1.376178 6.856057 6.514254 19 C 8.155765 10.294354 6.471121 1.163372 9.010037 20 C 5.577798 7.807439 2.454857 5.389419 6.800928 21 C 6.465019 8.721720 3.724423 4.831548 7.651675 22 C 7.178000 9.432647 4.867734 3.509079 8.254495 23 C 7.109499 9.313977 5.075017 2.592270 8.085128 24 C 6.310849 8.461137 4.238821 3.509214 7.280865 25 C 5.494627 7.669183 2.858273 4.832110 6.598543 26 C 3.955485 4.229457 4.394130 11.252566 4.539621 27 C 4.283763 4.257615 5.156637 11.401322 4.590588 28 C 5.347373 4.780167 6.511546 12.710152 5.399640 29 C 6.047959 5.251622 7.185708 13.808745 6.091128 30 C 5.820449 5.224388 6.662942 13.694753 6.051994 31 C 4.844099 4.732889 5.331291 12.482492 5.326535 32 H 2.100660 2.150703 6.337792 9.554244 1.081679 33 H 3.230893 2.150493 6.104606 12.184531 3.146808 34 H 3.245660 4.995433 1.870687 8.083822 4.361158 35 H 5.084544 6.084258 3.317759 10.924785 6.118695 36 H 6.862813 8.894423 3.349042 7.722188 8.172618 37 H 6.827118 9.044463 4.066051 5.637503 8.043364 38 H 7.998378 10.238900 5.828093 3.490269 9.046043 39 H 6.583246 8.611282 4.881046 3.490888 7.425828 40 H 5.112865 7.166110 2.511528 5.648129 6.184318 41 H 4.070541 4.330614 4.901799 10.585485 4.386866 42 H 6.984954 5.956918 8.262007 14.806543 6.898275 43 H 6.625606 5.913595 7.425713 14.613678 6.835825 44 H 3.262945 3.967116 4.052271 10.891595 4.125073 45 H 2.528174 4.201302 2.746048 9.134568 3.763255 46 H 5.591818 6.854553 2.958833 9.579606 6.576966 47 H 6.618227 7.837105 3.472625 10.541184 7.685543 48 H 6.028592 6.809863 4.157305 11.270452 6.879835 11 12 13 14 15 11 C 0.000000 12 C 2.515668 0.000000 13 C 3.325123 1.554211 0.000000 14 C 4.741586 2.544817 1.562844 0.000000 15 C 5.811371 3.913724 2.553596 1.532998 0.000000 16 C 5.414187 2.953199 2.505704 1.501892 2.481009 17 C 7.163194 4.732716 4.781189 3.914677 4.691744 18 C 6.620812 4.331976 4.226440 3.661898 4.345058 19 C 10.283904 8.883719 8.850379 8.888766 9.227567 20 C 7.323139 5.299769 5.225426 4.916014 5.463379 21 C 8.297320 6.323723 6.461986 6.129590 6.763479 22 C 9.169048 7.399784 7.522661 7.323801 7.871663 23 C 9.172291 7.598246 7.554882 7.514458 7.902494 24 C 8.301126 6.773153 6.532747 6.569446 6.830701 25 C 7.334472 5.583012 5.284144 5.209676 5.523127 26 C 3.186985 2.502849 1.520204 2.534760 3.001299 27 C 3.558667 3.558902 2.529422 3.631759 3.688040 28 C 4.185989 4.691693 3.804272 4.784151 4.697487 29 C 4.493391 5.048927 4.347065 5.135733 5.137924 30 C 4.198663 4.366756 3.844404 4.425710 4.665958 31 C 3.550118 3.092093 2.557060 3.118744 3.624876 32 H 3.131345 4.454288 5.157429 6.596353 7.553065 33 H 1.080664 2.847371 3.527419 4.801003 5.821602 34 H 4.367817 2.664204 1.921352 2.471336 3.047987 35 H 4.861891 2.744815 2.170121 1.093028 2.158159 36 H 8.081420 5.685966 5.839998 4.953252 5.697579 37 H 8.536372 6.468957 6.753595 6.299214 7.052290 38 H 10.000337 8.254398 8.482549 8.257735 8.857434 39 H 8.558213 7.242822 6.880242 7.044921 7.164105 40 H 6.801209 5.117874 4.578737 4.582138 4.735625 41 H 3.866209 3.802883 2.723068 3.875145 3.838110 42 H 5.317333 6.094083 5.431388 6.189472 6.109220 43 H 4.861335 5.049464 4.694528 5.099566 5.379329 44 H 2.727167 1.090495 2.193536 2.810517 4.225320 45 H 3.309756 1.091108 2.181671 2.753604 4.188531 46 H 5.989631 4.211118 2.772594 2.166578 1.092407 47 H 6.772776 4.711351 3.507551 2.172200 1.092936 48 H 5.768921 4.233533 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716917 3.032124 2.500737 3.716766 1.403224 22 C 5.971893 4.410128 3.771753 2.451243 2.424125 23 C 6.314474 5.205593 4.263801 1.428898 2.797149 24 C 5.532228 4.942899 3.760037 2.451130 2.424765 25 C 4.148632 3.760452 2.481929 3.717060 1.403020 26 C 3.850539 6.217352 5.715421 10.201496 6.704824 27 C 4.868681 7.214055 6.515481 10.418057 7.307864 28 C 6.128995 8.515352 7.874788 11.750004 8.692425 29 C 6.577149 8.977099 8.523774 12.808452 9.494579 30 C 5.864867 8.202113 7.933820 12.641160 9.044731 31 C 4.514115 6.830394 6.574637 11.406108 7.713064 32 H 6.760668 7.930227 7.035188 8.807393 7.110731 33 H 5.676590 7.563500 7.156862 11.195651 8.010046 34 H 2.411572 4.130466 3.107318 7.020441 3.705661 35 H 2.121070 4.272564 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215570 6.611674 2.942315 37 H 4.824477 2.746857 2.727994 4.584369 2.163250 38 H 6.862319 5.077536 4.648187 2.673236 3.408985 39 H 6.175241 5.882387 4.631241 2.673441 3.409786 40 H 3.767088 4.026933 2.681444 4.593204 2.153046 41 H 4.889042 7.109843 6.235672 9.645635 6.838942 42 H 7.644927 10.048614 9.603722 13.823511 10.567168 43 H 6.510231 8.766097 8.639195 13.541787 9.826113 44 H 3.358549 5.079322 4.952753 9.799779 6.063233 45 H 2.559664 3.873065 3.486734 8.044828 4.416087 46 H 2.756278 4.797535 4.168463 8.517336 5.049761 47 H 2.702841 4.532551 4.420770 9.432613 5.596547 48 H 3.435154 5.726776 5.396695 10.188787 6.502495 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967772 8.999365 8.948747 7.848940 6.649151 27 C 8.626429 9.519916 9.267744 8.056516 6.988381 28 C 10.012725 10.904190 10.626540 9.394494 8.353486 29 C 10.779950 11.772557 11.621585 10.443285 9.318870 30 C 10.267480 11.363481 11.376516 10.290882 9.073301 31 C 8.911983 10.034659 10.110561 9.076323 7.823777 32 H 7.870851 8.303484 8.027231 7.276806 6.788429 33 H 9.013829 9.972202 10.032657 9.142520 8.093426 34 H 5.029126 5.919996 5.767525 4.660857 3.470297 35 H 6.798032 8.064154 8.383624 7.524473 6.151314 36 H 2.940059 4.261566 5.278896 5.290535 4.290623 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395853 2.144907 1.084694 41 H 8.173532 8.950682 8.566810 7.304535 6.340138 42 H 11.858499 12.838634 12.658136 11.460013 10.359166 43 H 11.003522 12.152406 12.248222 11.207610 9.956450 44 H 7.008793 8.164244 8.485008 7.726903 6.498077 45 H 5.334807 6.432260 6.740323 6.042830 4.862275 46 H 6.414288 7.393187 7.255125 6.088680 4.861382 47 H 6.810856 7.960164 8.092014 7.109749 5.797938 48 H 7.817832 8.910152 8.888502 7.764013 6.487897 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391877 0.000000 31 C 1.396682 2.382772 2.726732 2.397743 1.386510 32 H 5.505346 5.409754 6.183947 6.968767 7.043698 33 H 3.030635 3.512031 3.879323 3.860322 3.416328 34 H 3.192536 3.612400 4.998988 5.878820 5.632028 35 H 2.762007 4.048217 5.009257 5.062522 4.102166 36 H 7.271779 8.289731 9.586772 10.019103 9.199825 37 H 8.272292 9.073016 10.446434 11.099608 10.462175 38 H 9.974990 10.538971 11.924248 12.763914 12.310547 39 H 8.074721 8.095876 9.377875 10.519119 10.509558 40 H 5.839934 6.066677 7.409594 8.421490 8.264728 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383432 2.165392 1.084902 44 H 2.740051 3.978428 4.908928 4.961398 4.031804 45 H 3.453184 4.464931 5.683824 6.108723 5.414064 46 H 3.329983 3.685389 4.785840 5.490947 5.257434 47 H 4.009110 4.748883 5.679444 6.002236 5.433255 48 H 2.665060 3.207679 3.966842 4.283279 3.885552 31 32 33 34 35 31 C 0.000000 32 H 6.361031 0.000000 33 H 2.965037 4.162949 0.000000 34 H 4.428194 4.989107 4.939200 0.000000 35 H 2.822375 7.099867 4.712166 3.477651 0.000000 36 H 7.829599 8.735602 8.487411 5.170402 5.219458 37 H 9.082749 8.330964 9.187355 5.557974 6.815592 38 H 10.966914 9.052504 10.808192 6.942241 8.936796 39 H 9.373901 7.329970 9.424356 4.961384 8.060583 40 H 7.073540 6.440686 7.518460 2.702713 5.604244 41 H 3.371261 5.056116 4.098302 3.176404 4.531532 42 H 3.392062 7.725428 4.622327 6.934255 6.071684 43 H 2.137792 7.847923 3.938400 6.552723 4.573020 44 H 2.798013 5.163446 2.683108 3.642086 2.564063 45 H 4.096690 4.614377 3.792534 2.553044 3.056108 46 H 4.259932 7.311401 6.160048 2.614723 3.063811 47 H 4.433113 8.530624 6.745522 3.861264 2.517165 48 H 3.079325 7.764596 5.621781 3.716574 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324830 0.000000 38 H 4.726915 2.462429 0.000000 39 H 6.304298 4.963999 4.308053 0.000000 40 H 4.757464 4.302352 4.962821 2.477658 0.000000 41 H 8.185044 8.731415 9.990745 7.242097 5.376593 42 H 11.087237 12.184129 13.834481 11.493593 9.442151 43 H 9.715365 11.115038 13.068785 11.478038 9.187927 44 H 5.965157 7.011332 8.965151 8.253630 6.074871 45 H 4.771760 5.428831 7.244268 6.627672 4.575738 46 H 5.813786 6.860499 8.424264 6.308087 3.967250 47 H 5.432599 7.011630 8.900180 7.514979 5.116684 48 H 6.732029 8.111478 9.907129 8.017545 5.634219 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466470 5.958045 4.510628 0.000000 45 H 4.539428 7.164358 6.068053 1.773115 0.000000 46 H 3.523756 6.454815 6.092442 4.758602 4.400915 47 H 4.916911 6.925433 6.014077 4.910580 4.845281 48 H 3.563200 5.188116 4.585720 4.419882 4.745971 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326837 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431023877 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7886937927 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000028 -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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1113. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2792 389. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3618 723. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000176 -0.000003045 -0.000001839 2 9 -0.000000430 -0.000001635 -0.000001052 3 9 0.000002263 0.000002574 0.000001188 4 8 0.000000668 0.000000806 0.000000021 5 7 -0.000002199 0.000000933 0.000000535 6 7 -0.000001898 0.000001468 0.000001442 7 7 -0.000002863 0.000002015 0.000001663 8 7 0.000000218 -0.000000773 -0.000000659 9 7 0.000000042 0.000002109 0.000001172 10 6 -0.000002742 0.000002222 0.000002072 11 6 -0.000002510 0.000001256 0.000001381 12 6 -0.000001522 -0.000000718 -0.000000142 13 6 0.000000216 -0.000000010 -0.000000225 14 6 0.000000733 -0.000001385 -0.000000850 15 6 0.000002315 -0.000001004 -0.000000941 16 6 0.000000400 -0.000001824 -0.000001227 17 6 -0.000000492 -0.000002428 -0.000001701 18 6 0.000000117 -0.000001494 -0.000000708 19 6 0.000000437 0.000001304 0.000001158 20 6 0.000000054 -0.000000628 -0.000000279 21 6 -0.000000760 -0.000000951 -0.000000771 22 6 -0.000000486 -0.000000377 -0.000000136 23 6 -0.000000171 0.000000863 0.000000530 24 6 0.000000765 0.000001141 0.000000447 25 6 0.000000762 0.000000431 0.000000148 26 6 0.000000482 0.000000121 0.000000110 27 6 0.000001347 0.000001215 0.000000460 28 6 0.000001124 0.000001568 0.000001042 29 6 0.000001211 0.000000827 0.000000237 30 6 0.000000584 -0.000000301 -0.000000302 31 6 -0.000000115 -0.000000527 -0.000000281 32 1 -0.000003008 0.000003110 0.000002412 33 1 -0.000002306 0.000000707 0.000000863 34 1 0.000000607 0.000000288 0.000000439 35 1 0.000000327 -0.000001979 -0.000001338 36 1 -0.000000587 -0.000003134 -0.000001825 37 1 -0.000001273 -0.000001811 -0.000000950 38 1 -0.000001200 -0.000000602 -0.000000168 39 1 0.000001400 0.000001935 0.000001039 40 1 0.000001313 0.000000714 0.000000223 41 1 0.000001440 0.000001820 0.000000923 42 1 0.000001329 0.000001081 0.000000505 43 1 0.000000110 -0.000000875 -0.000000571 44 1 -0.000001859 -0.000001004 -0.000000450 45 1 -0.000001700 -0.000000507 -0.000000020 46 1 0.000002717 -0.000000466 -0.000000756 47 1 0.000002711 -0.000002027 -0.000001731 48 1 0.000002602 -0.000001003 -0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003134 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 0.000000376 RMS 0.000000080 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= -3.46D-11 DEPred=-1.90D-11 R= 1.82D+00 Trust test= 1.82D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00230 0.00292 0.00337 0.00465 0.00679 Eigenvalues --- 0.00874 0.00966 0.01479 0.01575 0.01654 Eigenvalues --- 0.01809 0.01900 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02158 0.02170 0.02180 0.02192 Eigenvalues --- 0.02197 0.02206 0.02216 0.02225 0.02233 Eigenvalues --- 0.02238 0.02241 0.02265 0.02290 0.02439 Eigenvalues --- 0.02486 0.02553 0.03130 0.03537 0.04694 Eigenvalues --- 0.04763 0.04901 0.05259 0.05446 0.05549 Eigenvalues --- 0.05634 0.06046 0.06313 0.06718 0.07180 Eigenvalues --- 0.07274 0.08449 0.08507 0.09362 0.12727 Eigenvalues --- 0.14791 0.15709 0.15734 0.15905 0.15980 Eigenvalues --- 0.15998 0.16000 0.16003 0.16005 0.16012 Eigenvalues --- 0.16019 0.16103 0.16146 0.16888 0.18538 Eigenvalues --- 0.19265 0.20542 0.21062 0.22014 0.22157 Eigenvalues --- 0.22677 0.22954 0.23396 0.23647 0.23966 Eigenvalues --- 0.24235 0.24712 0.24961 0.24973 0.24999 Eigenvalues --- 0.25178 0.25428 0.25801 0.25942 0.26702 Eigenvalues --- 0.28094 0.29483 0.29750 0.30148 0.30531 Eigenvalues --- 0.31775 0.33500 0.34391 0.34469 0.34585 Eigenvalues --- 0.34607 0.34806 0.34889 0.34978 0.35289 Eigenvalues --- 0.35360 0.35392 0.35417 0.35431 0.35457 Eigenvalues --- 0.35656 0.35913 0.35971 0.36553 0.37139 Eigenvalues --- 0.40709 0.41397 0.42163 0.42306 0.42627 Eigenvalues --- 0.43012 0.43717 0.45374 0.46189 0.46431 Eigenvalues --- 0.46791 0.46945 0.47154 0.47336 0.47731 Eigenvalues --- 0.47917 0.48295 0.49551 0.51439 0.52256 Eigenvalues --- 0.52602 0.54200 0.54765 0.56138 0.59429 Eigenvalues --- 0.63882 0.67391 1.25765 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-9.85612389D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30052907D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11266 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89004 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 -0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 -0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 -0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 -0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 -0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00001 0.00001 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06149 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09593 D14 -1.55340 0.00000 0.00000 0.00003 0.00003 -1.55337 D15 2.59038 0.00000 0.00000 0.00003 0.00003 2.59041 D16 0.54155 0.00000 0.00000 0.00003 0.00003 0.54158 D17 1.48097 0.00000 0.00000 0.00003 0.00003 1.48100 D18 -0.65843 0.00000 0.00000 0.00003 0.00003 -0.65840 D19 -2.70726 0.00000 0.00000 0.00003 0.00003 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00001 -0.00001 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94593 -0.00000 0.00000 0.00002 0.00002 0.94595 D31 3.06814 0.00000 0.00000 0.00002 0.00002 3.06815 D32 -1.10196 0.00000 0.00000 0.00002 0.00002 -1.10194 D33 3.06660 -0.00000 0.00000 0.00001 0.00001 3.06661 D34 -1.09438 0.00000 0.00000 0.00001 0.00001 -1.09437 D35 1.01871 0.00000 0.00000 0.00001 0.00001 1.01872 D36 -1.11842 -0.00000 0.00000 0.00001 0.00001 -1.11841 D37 1.00378 0.00000 0.00000 0.00001 0.00001 1.00380 D38 3.11688 0.00000 0.00000 0.00001 0.00001 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 -0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03433 -0.00000 0.00000 -0.00001 -0.00001 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00001 -0.00001 2.04067 D51 -1.06194 0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00001 -0.00001 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 -0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 -0.00000 0.00000 0.00000 0.00000 3.07742 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33834 -0.00000 0.00000 -0.00002 -0.00002 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81009 -0.00000 0.00000 -0.00002 -0.00002 -1.81011 D66 1.32951 0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27575 -0.00000 0.00000 -0.00002 -0.00002 0.27573 D68 -2.86784 0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85480 -0.00000 0.00000 -0.00004 -0.00004 2.85477 D74 -0.28465 -0.00000 0.00000 -0.00004 -0.00004 -0.28468 D75 -0.29982 -0.00000 0.00000 -0.00004 -0.00004 -0.29985 D76 2.84392 -0.00000 0.00000 -0.00004 -0.00004 2.84388 D77 3.13310 0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02811 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.099578D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995281 7.984996 6.707001 2 9 0 -2.013257 10.796951 2.824105 3 9 0 2.465013 9.474918 0.055345 4 8 0 1.049351 8.394184 4.508636 5 7 0 1.082624 11.161261 5.094712 6 7 0 2.109828 10.877152 5.921971 7 7 0 2.698278 12.493235 4.451689 8 7 0 -0.529509 7.361450 6.476905 9 7 0 3.814718 4.262527 11.911967 10 6 0 3.050876 11.702733 5.498298 11 6 0 1.451391 12.117216 4.223888 12 6 0 -0.144340 10.404382 5.144987 13 6 0 -0.083827 9.167760 4.205480 14 6 0 -1.387558 8.322381 4.373125 15 6 0 -1.376789 7.100102 3.447923 16 6 0 -1.519749 7.874605 5.800605 17 6 0 -2.201344 7.297040 8.062451 18 6 0 -0.888212 7.035641 7.764944 19 6 0 3.015735 4.734954 11.210631 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089906 6.416705 10.052587 22 6 0 0.857146 5.851904 10.892022 23 6 0 2.034201 5.314797 10.349164 24 6 0 2.251410 5.349790 8.964339 25 6 0 1.294764 5.913907 8.134129 26 6 0 0.063576 9.644275 2.769434 27 6 0 1.204425 9.322830 2.034228 28 6 0 1.351664 9.799489 0.739536 29 6 0 0.395588 10.598723 0.128781 30 6 0 -0.747993 10.925731 0.851696 31 6 0 -0.893002 10.448033 2.145214 32 1 0 4.024823 11.739416 5.967458 33 1 0 0.788516 12.504034 3.463097 34 1 0 0.848974 7.941032 5.352920 35 1 0 -2.242248 8.957260 4.125854 36 1 0 -2.739487 7.104884 8.980152 37 1 0 -0.985574 6.851412 10.484968 38 1 0 0.697395 5.831430 11.965107 39 1 0 3.163155 4.933104 8.548623 40 1 0 1.454045 5.936086 7.061422 41 1 0 1.973110 8.705237 2.482060 42 1 0 0.544981 10.954419 -0.884945 43 1 0 -1.528241 11.547346 0.425290 44 1 0 -0.975349 11.056829 4.874954 45 1 0 -0.275454 10.079369 6.178280 46 1 0 -0.498773 6.482912 3.651684 47 1 0 -2.274100 6.495431 3.601924 48 1 0 -1.346552 7.413051 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893705 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621611 4.241520 4.796237 0.000000 5 N 5.414559 3.856534 5.490899 2.828658 0.000000 6 N 5.919712 5.157813 6.042327 3.047501 1.349156 7 N 7.604425 5.265450 5.337835 4.418645 2.190427 8 N 2.553779 5.229448 7.393939 2.726430 4.352930 9 N 9.344760 12.619557 13.021913 8.917800 10.076301 10 C 7.199899 5.798033 5.910341 3.991495 2.080886 11 C 6.558505 3.963115 5.038444 3.755487 1.344683 12 C 4.052306 3.005570 5.794573 2.422960 1.442510 13 C 4.016604 2.878395 4.880015 1.405139 2.474953 14 C 2.854046 2.985709 5.900328 2.441730 3.831675 15 C 3.744883 3.802753 5.648786 2.947188 5.025300 16 C 1.735204 4.200382 7.172681 2.922229 4.251205 17 C 1.714895 6.302778 9.520072 4.939670 5.875723 18 C 2.541705 6.310711 8.753977 4.025336 5.294816 19 C 8.183995 11.505319 12.133052 7.885009 9.079581 20 C 3.979910 7.584072 9.423500 4.682784 5.989991 21 C 4.700392 8.668147 10.762208 5.995308 6.961764 22 C 6.075005 9.888578 11.538849 6.873699 7.864408 23 C 6.759512 10.151967 11.111026 6.675651 7.918074 24 C 6.290283 9.249942 9.820005 5.528705 7.079073 25 C 4.972987 7.936213 8.906011 4.399568 6.067766 26 C 5.254926 2.375896 3.627928 2.357817 2.957469 27 C 6.423562 3.626350 2.351210 2.647475 3.572286 28 C 7.602562 4.082040 1.346480 4.033905 4.571035 29 C 7.848729 3.620304 2.356024 4.946770 5.044695 30 C 6.926963 2.346885 3.614200 4.797122 4.627074 31 C 5.594286 1.355584 4.073177 3.684670 3.620958 32 H 7.995277 6.872213 6.520279 4.708734 3.122896 33 H 6.727685 3.342510 4.857876 4.248771 2.133473 34 H 4.075999 4.769019 5.747059 0.978935 3.239003 35 H 2.859139 2.265270 6.244623 3.361279 4.105007 36 H 2.450968 7.214963 10.599814 6.001003 6.794069 37 H 4.426846 8.678262 11.294528 6.499046 7.204658 38 H 6.776532 10.749974 12.579424 7.892435 8.703897 39 H 7.115614 9.692783 9.656669 5.724399 7.419438 40 H 4.911227 7.321546 7.913943 3.566895 5.595387 41 H 6.561539 4.514795 2.592937 2.248799 3.694722 42 H 8.887552 4.508484 2.599922 5.991654 6.007341 43 H 7.369018 2.559813 4.514188 5.767159 5.363691 44 H 4.107637 2.313173 6.129205 3.365007 2.072306 45 H 3.473242 3.845175 6.735417 2.717106 2.046701 46 H 4.221821 4.646448 5.538031 2.604614 5.144910 47 H 3.518581 4.379054 6.626821 3.933537 5.938517 48 H 4.646180 3.474807 4.927623 3.338422 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431052 6.391818 0.000000 9 N 9.085151 11.164531 7.616793 0.000000 10 C 1.321610 1.358165 5.711704 9.852678 0.000000 11 C 2.203357 1.322123 5.622932 11.242242 2.086688 12 C 2.430739 3.595059 3.343920 9.959345 3.466979 13 C 3.268102 4.342754 2.936113 9.932266 4.233655 14 C 4.599728 5.839200 2.466886 10.018994 5.691440 15 C 5.704693 6.833711 3.156092 10.326840 6.707643 16 C 4.712097 6.398678 1.304333 8.879887 5.969637 17 C 5.998755 8.002771 2.305024 7.760158 7.319209 18 C 5.209799 7.322972 1.376178 6.856056 6.514280 19 C 8.155807 10.294416 6.471120 1.163372 9.010101 20 C 5.577828 7.807472 2.454856 5.389418 6.800968 21 C 6.465014 8.721712 3.724418 4.831549 7.651676 22 C 7.178004 9.432653 4.867730 3.509080 8.254508 23 C 7.109539 9.314032 5.075016 2.592271 8.085187 24 C 6.310926 8.461237 4.238823 3.509214 7.280967 25 C 5.494704 7.669275 2.858276 4.832110 6.598639 26 C 3.955455 4.229446 4.394130 11.252564 4.539594 27 C 4.283715 4.257603 5.156638 11.401317 4.590545 28 C 5.347318 4.780138 6.511547 12.710145 5.399581 29 C 6.047909 5.251580 7.185710 13.808741 6.091068 30 C 5.820411 5.224347 6.662943 13.694751 6.051946 31 C 4.844072 4.732861 5.331292 12.482491 5.326502 32 H 2.100660 2.150703 6.337828 9.554329 1.081679 33 H 3.230893 2.150493 6.104621 12.184570 3.146808 34 H 3.245671 4.995468 1.870687 8.083819 4.361182 35 H 5.084544 6.084249 3.317759 10.924784 6.118691 36 H 6.862823 8.894414 3.349041 7.722185 8.172626 37 H 6.827082 9.044412 4.066042 5.637505 8.043327 38 H 7.998361 10.238879 5.828088 3.490270 9.046032 39 H 6.583351 8.611421 4.881050 3.490886 7.425966 40 H 5.112977 7.166242 2.511535 5.648129 6.184451 41 H 4.070491 4.330616 4.901801 10.585478 4.386827 42 H 6.984900 5.956871 8.262009 14.806538 6.898209 43 H 6.625572 5.913548 7.425714 14.613677 6.835778 44 H 3.262950 3.967108 4.052264 10.891595 4.125074 45 H 2.528186 4.201303 2.746053 9.134568 3.763263 46 H 5.591812 6.854570 2.958826 9.579593 6.576969 47 H 6.618227 7.837110 3.472621 10.541175 7.685544 48 H 6.028577 6.809861 4.157300 11.270440 6.879821 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811382 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953195 2.505703 1.501892 2.481009 17 C 7.163179 4.732698 4.781181 3.914677 4.691753 18 C 6.620818 4.331968 4.226436 3.661897 4.345059 19 C 10.283945 8.883722 8.850378 8.888763 9.227558 20 C 7.323157 5.299766 5.225423 4.916013 5.463377 21 C 8.297298 6.323691 6.461966 6.129583 6.763481 22 C 9.169039 7.399760 7.522644 7.323795 7.871663 23 C 9.172326 7.598248 7.554880 7.514455 7.902486 24 C 8.301203 6.773181 6.532762 6.569447 6.830686 25 C 7.334545 5.583042 5.284161 5.209678 5.523113 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558679 3.558896 2.529422 3.631765 3.688051 28 C 4.185990 4.691686 3.804271 4.784156 4.697500 29 C 4.493378 5.048922 4.347064 5.135738 5.137935 30 C 4.198643 4.366755 3.844404 4.425713 4.665964 31 C 3.550104 3.092093 2.557061 3.118745 3.624878 32 H 3.131345 4.454289 5.157421 6.596355 7.553059 33 H 1.080664 2.847369 3.527441 4.801008 5.821620 34 H 4.367853 2.664208 1.921353 2.471336 3.047982 35 H 4.861883 2.744816 2.170122 1.093028 2.158158 36 H 8.081397 5.685945 5.839990 4.953252 5.697590 37 H 8.536311 6.468900 6.753561 6.299203 7.052297 38 H 10.000304 8.254359 8.482524 8.257727 8.857437 39 H 8.558326 7.242869 6.880269 7.044926 7.164085 40 H 6.801321 5.117932 4.578774 4.582145 4.735602 41 H 3.866232 3.802876 2.723067 3.875151 3.838121 42 H 5.317316 6.094078 5.431388 6.189478 6.109231 43 H 4.861307 5.049464 4.694528 5.099568 5.379333 44 H 2.727155 1.090495 2.193534 2.810508 4.225312 45 H 3.309752 1.091109 2.181672 2.753610 4.188535 46 H 5.989653 4.211117 2.772594 2.166578 1.092407 47 H 6.772783 4.711350 3.507551 2.172200 1.092936 48 H 5.768929 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032128 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451130 2.424764 25 C 4.148633 3.760448 2.481928 3.717060 1.403020 26 C 3.850539 6.217346 5.715417 10.201494 6.704821 27 C 4.868684 7.214053 6.515480 10.418052 7.307861 28 C 6.128998 8.515350 7.874787 11.749999 8.692423 29 C 6.577152 8.977098 8.523773 12.808449 9.494577 30 C 5.864868 8.202110 7.933818 12.641159 9.044729 31 C 4.514115 6.830388 6.574634 11.406107 7.713062 32 H 6.760687 7.930249 7.035224 8.807474 7.110783 33 H 5.676588 7.563471 7.156859 11.195686 8.010056 34 H 2.411573 4.130462 3.107315 7.020439 3.705658 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611670 2.942312 37 H 4.824471 2.746865 2.727993 4.584371 2.163249 38 H 6.862315 5.077541 4.648186 2.673236 3.408985 39 H 6.175243 5.882381 4.631241 2.673440 3.409785 40 H 3.767090 4.026925 2.681442 4.593205 2.153046 41 H 4.889045 7.109841 6.235670 9.645629 6.838939 42 H 7.644930 10.048613 9.603721 13.823507 10.567166 43 H 6.510231 8.766093 8.639192 13.541786 9.826111 44 H 3.358534 5.079292 4.952736 9.799778 6.063222 45 H 2.559667 3.873049 3.486727 8.044828 4.416082 46 H 2.756277 4.797543 4.168463 8.517324 5.049756 47 H 2.702844 4.532567 4.420774 9.432605 5.596547 48 H 3.435154 5.726783 5.396694 10.188777 6.502492 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967752 8.999348 8.948745 7.848954 6.649167 27 C 8.626409 9.519897 9.267740 8.056529 6.988398 28 C 10.012705 10.904171 10.626536 9.394507 8.353501 29 C 10.779931 11.772540 11.621581 10.443298 9.318885 30 C 10.267462 11.363465 11.376514 10.290895 9.073316 31 C 8.911965 10.034644 10.110560 9.076337 7.823792 32 H 7.870865 8.303511 8.027306 7.276923 6.788537 33 H 9.013799 9.972185 10.032685 9.142589 8.093491 34 H 5.029108 5.919980 5.767523 4.660870 3.470315 35 H 6.798026 8.064150 8.383623 7.524477 6.151318 36 H 2.940066 4.261570 5.278892 5.290526 4.290614 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173511 8.950662 8.566804 7.304548 6.340155 42 H 11.858480 12.838616 12.658133 11.460025 10.359181 43 H 11.003505 12.152391 12.248221 11.207624 9.956464 44 H 7.008755 8.164214 8.485004 7.726923 6.498098 45 H 5.334772 6.432232 6.740321 6.042855 4.862305 46 H 6.414290 7.393185 7.255115 6.088660 4.861364 47 H 6.810869 7.960173 8.092008 7.109728 5.797917 48 H 7.817832 8.910149 8.888493 7.763999 6.487884 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505311 5.409697 6.183871 6.968693 7.043641 33 H 3.030665 3.512080 3.879367 3.860346 3.416331 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048222 5.009262 5.062527 4.102168 36 H 7.271773 8.289728 9.586770 10.019101 9.199821 37 H 8.272258 9.072982 10.446400 11.099575 10.462143 38 H 9.974964 10.538942 11.924219 12.763886 12.310522 39 H 8.074748 8.095904 9.377902 10.519145 10.509584 40 H 5.839968 6.066714 7.409629 8.421522 8.264758 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740052 3.978428 4.908928 4.961400 4.031808 45 H 3.453183 4.464925 5.683817 6.108720 5.414066 46 H 3.329987 3.685401 4.785855 5.490959 5.257441 47 H 4.009113 4.748894 5.679457 6.002247 5.433260 48 H 2.665062 3.207689 3.966856 4.283291 3.885559 31 32 33 34 35 31 C 0.000000 32 H 6.360993 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989128 4.939239 0.000000 35 H 2.822376 7.099864 4.712153 3.477652 0.000000 36 H 7.829593 8.735623 8.487374 5.170397 5.219459 37 H 9.082717 8.330940 9.187285 5.557945 6.815581 38 H 10.966890 9.052506 10.808151 6.942219 8.936789 39 H 9.373927 7.330127 9.424461 4.961410 8.060590 40 H 7.073570 6.440830 7.518564 2.702757 5.604251 41 H 3.371261 5.056062 4.098360 3.176402 4.531536 42 H 3.392062 7.725345 4.622347 6.934254 6.071688 43 H 2.137792 7.847868 3.938386 6.552724 4.573021 44 H 2.798016 5.163449 2.683088 3.642087 2.564054 45 H 4.096694 4.614388 3.792525 2.553046 3.056118 46 H 4.259936 7.311400 6.160081 2.614716 3.063811 47 H 4.433114 8.530624 6.745532 3.861261 2.517165 48 H 3.079327 7.764577 5.621802 3.716567 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726923 2.462430 0.000000 39 H 6.304287 4.964000 4.308053 0.000000 40 H 4.757449 4.302351 4.962821 2.477660 0.000000 41 H 8.185041 8.731381 9.990716 7.242126 5.376633 42 H 11.087236 12.184096 13.834453 11.493620 9.442183 43 H 9.715361 11.115007 13.068761 11.478063 9.187954 44 H 5.965124 7.011269 8.965107 8.253670 6.074916 45 H 4.771741 5.428770 7.244225 6.627715 4.575795 46 H 5.813796 6.860505 8.424265 6.308062 3.967220 47 H 5.432619 7.011655 8.900196 7.514947 5.116645 48 H 6.732039 8.111481 9.907129 8.017528 5.634200 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958047 4.510632 0.000000 45 H 4.539418 7.164354 6.068057 1.773115 0.000000 46 H 3.523770 6.454828 6.092447 4.758595 4.400916 47 H 4.916923 6.925445 6.014080 4.910571 4.845287 48 H 3.563211 5.188129 4.585725 4.419877 4.745975 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432491329 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888405005 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 47. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3143 1672. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 803. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2835 2428. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000248 -0.000003022 -0.000001827 2 9 -0.000000492 -0.000001646 -0.000000921 3 9 0.000002135 0.000002569 0.000001272 4 8 0.000000711 0.000000685 0.000000429 5 7 -0.000002212 0.000000644 0.000000984 6 7 -0.000002287 0.000001435 0.000001243 7 7 -0.000002699 0.000002162 0.000002045 8 7 0.000000434 -0.000000871 -0.000000752 9 7 0.000000139 0.000002042 0.000001270 10 6 -0.000002732 0.000002446 0.000001747 11 6 -0.000002349 0.000000971 0.000000980 12 6 -0.000001380 -0.000000258 0.000000003 13 6 -0.000000008 -0.000000201 -0.000000114 14 6 0.000000844 -0.000001228 -0.000001001 15 6 0.000002244 -0.000001204 -0.000001161 16 6 0.000000431 -0.000001676 -0.000001012 17 6 -0.000000364 -0.000002537 -0.000001548 18 6 0.000000009 -0.000001360 -0.000000809 19 6 0.000000054 0.000001540 0.000000853 20 6 0.000000033 -0.000000639 -0.000000506 21 6 -0.000000680 -0.000001052 -0.000000445 22 6 -0.000000698 -0.000000325 -0.000000126 23 6 0.000000218 0.000000682 0.000000453 24 6 0.000000807 0.000001152 0.000000677 25 6 0.000000803 0.000000467 0.000000138 26 6 0.000000503 0.000000145 -0.000000030 27 6 0.000001159 0.000001201 0.000000629 28 6 0.000001436 0.000001574 0.000000697 29 6 0.000001131 0.000000803 0.000000315 30 6 0.000000412 -0.000000281 -0.000000175 31 6 0.000000145 -0.000000545 -0.000000435 32 1 -0.000003046 0.000003063 0.000002461 33 1 -0.000002351 0.000000708 0.000000753 34 1 0.000000571 0.000000479 0.000000175 35 1 0.000000348 -0.000001991 -0.000001334 36 1 -0.000000732 -0.000003110 -0.000001877 37 1 -0.000001287 -0.000001867 -0.000000937 38 1 -0.000001234 -0.000000623 -0.000000184 39 1 0.000001394 0.000001992 0.000001002 40 1 0.000001364 0.000000728 0.000000240 41 1 0.000001453 0.000001826 0.000000911 42 1 0.000001356 0.000001082 0.000000451 43 1 0.000000142 -0.000000874 -0.000000573 44 1 -0.000001860 -0.000001028 -0.000000325 45 1 -0.000001708 -0.000000660 -0.000000141 46 1 0.000002736 -0.000000447 -0.000000729 47 1 0.000002751 -0.000001946 -0.000001692 48 1 0.000002604 -0.000001004 -0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003110 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 0.000000172 RMS 0.000000039 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= 9.09D-12 DEPred=-3.10D-11 R=-2.93D-01 Trust test=-2.93D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00213 0.00282 0.00329 0.00445 0.00752 Eigenvalues --- 0.00865 0.00961 0.01462 0.01581 0.01655 Eigenvalues --- 0.01809 0.01899 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02157 0.02170 0.02181 0.02192 Eigenvalues --- 0.02197 0.02206 0.02216 0.02225 0.02233 Eigenvalues --- 0.02236 0.02241 0.02261 0.02290 0.02441 Eigenvalues --- 0.02483 0.02534 0.03138 0.03542 0.04689 Eigenvalues --- 0.04758 0.04892 0.05264 0.05465 0.05557 Eigenvalues --- 0.05634 0.06052 0.06297 0.06752 0.07186 Eigenvalues --- 0.07329 0.08459 0.08505 0.09360 0.12768 Eigenvalues --- 0.15179 0.15702 0.15725 0.15906 0.15979 Eigenvalues --- 0.15998 0.16000 0.16003 0.16005 0.16012 Eigenvalues --- 0.16020 0.16099 0.16156 0.16987 0.18569 Eigenvalues --- 0.19331 0.20543 0.21106 0.22015 0.22110 Eigenvalues --- 0.22634 0.22950 0.23420 0.23641 0.23975 Eigenvalues --- 0.24230 0.24720 0.24955 0.24973 0.25003 Eigenvalues --- 0.25193 0.25407 0.25797 0.25929 0.26780 Eigenvalues --- 0.28118 0.29443 0.29756 0.30149 0.30561 Eigenvalues --- 0.31803 0.33485 0.34391 0.34469 0.34593 Eigenvalues --- 0.34604 0.34808 0.34905 0.34978 0.35290 Eigenvalues --- 0.35361 0.35392 0.35421 0.35431 0.35458 Eigenvalues --- 0.35656 0.35913 0.35984 0.36549 0.37152 Eigenvalues --- 0.40613 0.41377 0.42280 0.42326 0.42680 Eigenvalues --- 0.43032 0.43798 0.45374 0.46203 0.46502 Eigenvalues --- 0.46821 0.46931 0.47186 0.47347 0.47744 Eigenvalues --- 0.47917 0.48365 0.49523 0.51630 0.52349 Eigenvalues --- 0.52577 0.54193 0.54726 0.56147 0.59390 Eigenvalues --- 0.64064 0.67493 1.25782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-3.06467885D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13188752D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 -0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 -0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 -0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 -0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 -0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89004 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 -0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00001 -0.00001 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09593 D14 -1.55337 -0.00000 0.00000 -0.00002 -0.00002 -1.55339 D15 2.59041 -0.00000 0.00000 -0.00002 -0.00002 2.59039 D16 0.54158 -0.00000 0.00000 -0.00002 -0.00002 0.54156 D17 1.48100 -0.00000 0.00000 -0.00002 -0.00002 1.48098 D18 -0.65840 -0.00000 0.00000 -0.00002 -0.00002 -0.65842 D19 -2.70723 -0.00000 0.00000 -0.00002 -0.00002 -2.70725 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00001 0.00001 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00001 -0.00001 0.94594 D31 3.06815 0.00000 0.00000 -0.00001 -0.00001 3.06814 D32 -1.10194 -0.00000 0.00000 -0.00001 -0.00001 -1.10195 D33 3.06661 -0.00000 0.00000 -0.00001 -0.00001 3.06660 D34 -1.09437 0.00000 0.00000 -0.00001 -0.00001 -1.09438 D35 1.01872 -0.00000 0.00000 -0.00001 -0.00001 1.01871 D36 -1.11841 -0.00000 0.00000 -0.00001 -0.00001 -1.11842 D37 1.00380 0.00000 0.00000 -0.00001 -0.00001 1.00379 D38 3.11689 -0.00000 0.00000 -0.00001 -0.00001 3.11688 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00001 0.00001 -0.03433 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00001 0.00001 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98310 D59 3.07742 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81009 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27575 D68 -2.86785 -0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 -0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00003 0.00003 2.85479 D74 -0.28468 0.00000 0.00000 0.00003 0.00003 -0.28466 D75 -0.29985 0.00000 0.00000 0.00003 0.00003 -0.29983 D76 2.84388 0.00000 0.00000 0.00003 0.00003 2.84391 D77 3.13309 -0.00000 0.00000 0.00000 0.00000 3.13309 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02811 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03254 D103 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.330934D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995286 7.984987 6.706998 2 9 0 -2.013256 10.796963 2.824109 3 9 0 2.464991 9.474898 0.055329 4 8 0 1.049348 8.394188 4.508633 5 7 0 1.082635 11.161254 5.094716 6 7 0 2.109822 10.877148 5.921997 7 7 0 2.698314 12.493201 4.451699 8 7 0 -0.529509 7.361460 6.476906 9 7 0 3.814727 4.262548 11.911970 10 6 0 3.050886 11.702712 5.498327 11 6 0 1.451428 12.117190 4.223882 12 6 0 -0.144337 10.404388 5.144984 13 6 0 -0.083830 9.167765 4.205477 14 6 0 -1.387561 8.322389 4.373126 15 6 0 -1.376798 7.100110 3.447923 16 6 0 -1.519751 7.874611 5.800606 17 6 0 -2.201348 7.297029 8.062446 18 6 0 -0.888213 7.035641 7.764943 19 6 0 3.015742 4.734972 11.210633 20 6 0 0.111600 6.450098 8.664307 21 6 0 -0.089924 6.416670 10.052582 22 6 0 0.857130 5.851874 10.892018 23 6 0 2.034207 5.314810 10.349165 24 6 0 2.251435 5.349840 8.964345 25 6 0 1.294786 5.913953 8.134133 26 6 0 0.063570 9.644277 2.769430 27 6 0 1.204414 9.322823 2.034220 28 6 0 1.351648 9.799477 0.739525 29 6 0 0.395573 10.598716 0.128773 30 6 0 -0.748002 10.925732 0.851694 31 6 0 -0.893007 10.448038 2.145213 32 1 0 4.024825 11.739391 5.967503 33 1 0 0.788570 12.504003 3.463074 34 1 0 0.848972 7.941039 5.352918 35 1 0 -2.242251 8.957270 4.125858 36 1 0 -2.739494 7.104866 8.980144 37 1 0 -0.985610 6.851344 10.484962 38 1 0 0.697363 5.831370 11.965100 39 1 0 3.163196 4.933188 8.548631 40 1 0 1.454082 5.936159 7.061429 41 1 0 1.973097 8.705228 2.482049 42 1 0 0.544963 10.954407 -0.884955 43 1 0 -1.528249 11.547350 0.425290 44 1 0 -0.975339 11.056843 4.874949 45 1 0 -0.275457 10.079375 6.178276 46 1 0 -0.498783 6.482919 3.651680 47 1 0 -2.274109 6.495441 3.601928 48 1 0 -1.346565 7.413060 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893712 0.000000 3 F 8.733795 5.428508 0.000000 4 O 4.621614 4.241520 4.796238 0.000000 5 N 5.414570 3.856542 5.490913 2.828649 0.000000 6 N 5.919709 5.157821 6.042371 3.047506 1.349156 7 N 7.604436 5.265470 5.337852 4.418624 2.190427 8 N 2.553779 5.229448 7.393937 2.726429 4.352918 9 N 9.344761 12.619556 13.021917 8.917801 10.076279 10 C 7.199900 5.798048 5.910385 3.991488 2.080886 11 C 6.558524 3.963130 5.038438 3.755462 1.344684 12 C 4.052321 3.005568 5.794578 2.422959 1.442509 13 C 4.016609 2.878394 4.880016 1.405139 2.474952 14 C 2.854046 2.985710 5.900323 2.441730 3.831673 15 C 3.744874 3.802755 5.648775 2.947190 5.025299 16 C 1.735204 4.200384 7.172677 2.922229 4.251202 17 C 1.714895 6.302785 9.520072 4.939673 5.875730 18 C 2.541705 6.310714 8.753977 4.025339 5.294813 19 C 8.183996 11.505318 12.133055 7.885009 9.079561 20 C 3.979910 7.584073 9.423501 4.682786 5.989981 21 C 4.700392 8.668160 10.762222 5.995323 6.961782 22 C 6.075004 9.888588 11.538863 6.873712 7.864418 23 C 6.759513 10.151967 11.111029 6.675652 7.918057 24 C 6.290286 9.249931 9.819993 5.528692 7.079028 25 C 4.972989 7.936202 8.905997 4.399552 6.067721 26 C 5.254930 2.375896 3.627928 2.357818 2.957476 27 C 6.423562 3.626350 2.351210 2.647476 3.572296 28 C 7.602562 4.082040 1.346480 4.033906 4.571050 29 C 7.848730 3.620304 2.356024 4.946770 5.044710 30 C 6.926966 2.346885 3.614200 4.797123 4.627088 31 C 5.594290 1.355584 4.073177 3.684670 3.620968 32 H 7.995272 6.872229 6.520339 4.708731 3.122896 33 H 6.727713 3.342528 4.857838 4.248738 2.133473 34 H 4.076001 4.769018 5.747060 0.978935 3.238989 35 H 2.859140 2.265273 6.244620 3.361279 4.105009 36 H 2.450966 7.214969 10.599814 6.001008 6.794079 37 H 4.426845 8.678285 11.294553 6.499071 7.204701 38 H 6.776530 10.749990 12.579446 7.892454 8.703923 39 H 7.115616 9.692764 9.656646 5.724375 7.419371 40 H 4.911232 7.321525 7.913915 3.566859 5.595315 41 H 6.561538 4.514795 2.592937 2.248800 3.694729 42 H 8.887552 4.508484 2.599922 5.991654 6.007358 43 H 7.369022 2.559814 4.514188 5.767159 5.363705 44 H 4.107662 2.313171 6.129206 3.365007 2.072307 45 H 3.473252 3.845168 6.735424 2.717107 2.046700 46 H 4.221813 4.646448 5.538017 2.604616 5.144906 47 H 3.518565 4.379057 6.626810 3.933538 5.938515 48 H 4.646172 3.474808 4.927612 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431033 6.391797 0.000000 9 N 9.085120 11.164482 7.616794 0.000000 10 C 1.321610 1.358164 5.711682 9.852629 0.000000 11 C 2.203357 1.322123 5.622917 11.242209 2.086688 12 C 2.430737 3.595059 3.343918 9.959341 3.466979 13 C 3.268109 4.342750 2.936113 9.932267 4.233658 14 C 4.599727 5.839198 2.466887 10.018996 5.691439 15 C 5.704698 6.833706 3.156096 10.326848 6.707644 16 C 4.712087 6.398671 1.304333 8.879888 5.969627 17 C 5.998747 8.002774 2.305024 7.760159 7.319201 18 C 5.209784 7.322959 1.376178 6.856057 6.514261 19 C 8.155776 10.294370 6.471121 1.163372 9.010054 20 C 5.577806 7.807448 2.454857 5.389419 6.800939 21 C 6.465020 8.721719 3.724422 4.831549 7.651677 22 C 7.178003 9.432650 4.867733 3.509079 8.254500 23 C 7.109510 9.313991 5.075017 2.592271 8.085144 24 C 6.310868 8.461162 4.238821 3.509214 7.280891 25 C 5.494646 7.669206 2.858274 4.832110 6.598567 26 C 3.955476 4.229453 4.394130 11.252565 4.539613 27 C 4.283749 4.257610 5.156637 11.401319 4.590574 28 C 5.347356 4.780156 6.511546 12.710148 5.399621 29 C 6.047944 5.251608 7.185709 13.808743 6.091109 30 C 5.820438 5.224375 6.662942 13.694752 6.051979 31 C 4.844091 4.732881 5.331291 12.482491 5.326525 32 H 2.100660 2.150703 6.337802 9.554267 1.081679 33 H 3.230893 2.150493 6.104611 12.184541 3.146808 34 H 3.245663 4.995442 1.870687 8.083821 4.361164 35 H 5.084544 6.084255 3.317759 10.924785 6.118694 36 H 6.862816 8.894421 3.349041 7.722188 8.172621 37 H 6.827111 9.044452 4.066049 5.637504 8.043357 38 H 7.998375 10.238896 5.828092 3.490269 9.046042 39 H 6.583271 8.611316 4.881047 3.490888 7.425862 40 H 5.112892 7.166143 2.511529 5.648129 6.184351 41 H 4.070525 4.330612 4.901799 10.585481 4.386852 42 H 6.984938 5.956903 8.262008 14.806540 6.898254 43 H 6.625596 5.913581 7.425714 14.613677 6.835811 44 H 3.262947 3.967114 4.052269 10.891594 4.125074 45 H 2.528177 4.201302 2.746049 9.134568 3.763258 46 H 5.591816 6.854557 2.958831 9.579603 6.576966 47 H 6.618227 7.837106 3.472624 10.541182 7.685543 48 H 6.028588 6.809861 4.157304 11.270449 6.879830 11 12 13 14 15 11 C 0.000000 12 C 2.515668 0.000000 13 C 3.325126 1.554211 0.000000 14 C 4.741587 2.544817 1.562845 0.000000 15 C 5.811374 3.913724 2.553596 1.532998 0.000000 16 C 5.414189 2.953198 2.505704 1.501892 2.481009 17 C 7.163190 4.732712 4.781187 3.914677 4.691747 18 C 6.620814 4.331974 4.226439 3.661897 4.345059 19 C 10.283915 8.883719 8.850379 8.888765 9.227565 20 C 7.323144 5.299768 5.225425 4.916014 5.463379 21 C 8.297315 6.323715 6.461981 6.129588 6.763480 22 C 9.169046 7.399778 7.522657 7.323799 7.871663 23 C 9.172300 7.598247 7.554881 7.514457 7.902493 24 C 8.301145 6.773159 6.532750 6.569446 6.830697 25 C 7.334491 5.583019 5.284147 5.209676 5.523124 26 C 3.186986 2.502849 1.520204 2.534761 3.001300 27 C 3.558669 3.558900 2.529422 3.631761 3.688044 28 C 4.185988 4.691691 3.804272 4.784153 4.697491 29 C 4.493386 5.048925 4.347065 5.135735 5.137928 30 C 4.198657 4.366756 3.844404 4.425711 4.665959 31 C 3.550114 3.092094 2.557060 3.118745 3.624877 32 H 3.131345 4.454288 5.157426 6.596353 7.553062 33 H 1.080664 2.847371 3.527425 4.801004 5.821607 34 H 4.367827 2.664205 1.921353 2.471336 3.047986 35 H 4.861889 2.744815 2.170122 1.093028 2.158158 36 H 8.081414 5.685960 5.839996 4.953252 5.697582 37 H 8.536358 6.468943 6.753587 6.299212 7.052292 38 H 10.000330 8.254389 8.482543 8.257733 8.857435 39 H 8.558241 7.242833 6.880248 7.044922 7.164100 40 H 6.801237 5.117888 4.578745 4.582140 4.735620 41 H 3.866214 3.802881 2.723067 3.875147 3.838113 42 H 5.317327 6.094082 5.431388 6.189474 6.109223 43 H 4.861326 5.049464 4.694528 5.099567 5.379330 44 H 2.727164 1.090495 2.193535 2.810515 4.225317 45 H 3.309755 1.091108 2.181671 2.753606 4.188532 46 H 5.989637 4.211118 2.772594 2.166578 1.092407 47 H 6.772778 4.711351 3.507551 2.172200 1.092936 48 H 5.768923 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716916 3.032126 2.500736 3.716766 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760037 2.451130 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217350 5.715420 10.201495 6.704823 27 C 4.868682 7.214054 6.515481 10.418054 7.307862 28 C 6.128996 8.515351 7.874787 11.750001 8.692424 29 C 6.577151 8.977099 8.523773 12.808450 9.494578 30 C 5.864868 8.202113 7.933820 12.641159 9.044730 31 C 4.514115 6.830393 6.574637 11.406107 7.713064 32 H 6.760673 7.930233 7.035198 8.807414 7.110746 33 H 5.676590 7.563492 7.156862 11.195660 8.010049 34 H 2.411572 4.130465 3.107317 7.020440 3.705660 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215570 6.611673 2.942314 37 H 4.824476 2.746859 2.727994 4.584370 2.163250 38 H 6.862318 5.077538 4.648187 2.673236 3.408985 39 H 6.175241 5.882385 4.631241 2.673441 3.409786 40 H 3.767088 4.026931 2.681443 4.593204 2.153046 41 H 4.889042 7.109842 6.235671 9.645632 6.838940 42 H 7.644928 10.048614 9.603722 13.823508 10.567167 43 H 6.510232 8.766097 8.639195 13.541786 9.826113 44 H 3.358545 5.079314 4.952749 9.799778 6.063230 45 H 2.559665 3.873061 3.486732 8.044828 4.416086 46 H 2.756277 4.797537 4.168464 8.517333 5.049760 47 H 2.702842 4.532556 4.420771 9.432612 5.596548 48 H 3.435154 5.726778 5.396695 10.188785 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967767 8.999360 8.948746 7.848942 6.649154 27 C 8.626423 9.519910 9.267742 8.056518 6.988384 28 C 10.012720 10.904184 10.626538 9.394495 8.353488 29 C 10.779945 11.772552 11.621583 10.443287 9.318873 30 C 10.267476 11.363477 11.376515 10.290884 9.073304 31 C 8.911979 10.034655 10.110561 9.076326 7.823780 32 H 7.870857 8.303493 8.027251 7.276835 6.788456 33 H 9.013822 9.972198 10.032664 9.142538 8.093443 34 H 5.029122 5.919992 5.767524 4.660860 3.470301 35 H 6.798030 8.064153 8.383624 7.524474 6.151315 36 H 2.940061 4.261568 5.278896 5.290533 4.290621 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173526 8.950676 8.566807 7.304537 6.340140 42 H 11.858494 12.838629 12.658134 11.460014 10.359169 43 H 11.003518 12.152402 12.248222 11.207613 9.956453 44 H 7.008783 8.164236 8.485006 7.726907 6.498082 45 H 5.334799 6.432253 6.740322 6.042835 4.862282 46 H 6.414289 7.393187 7.255123 6.088675 4.861378 47 H 6.810860 7.960166 8.092013 7.109744 5.797933 48 H 7.817832 8.910151 8.888500 7.764009 6.487894 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505335 5.409736 6.183923 6.968743 7.043680 33 H 3.030643 3.512044 3.879334 3.860328 3.416328 34 H 3.192536 3.612399 4.998988 5.878819 5.632029 35 H 2.762007 4.048219 5.009259 5.062524 4.102167 36 H 7.271777 8.289730 9.586772 10.019103 9.199825 37 H 8.272284 9.073007 10.446426 11.099600 10.462168 38 H 9.974983 10.538963 11.924240 12.763907 12.310541 39 H 8.074726 8.095881 9.377880 10.519124 10.509563 40 H 5.839941 6.066685 7.409602 8.421496 8.264734 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383432 2.165392 1.084902 44 H 2.740052 3.978428 4.908928 4.961399 4.031806 45 H 3.453184 4.464929 5.683822 6.108722 5.414065 46 H 3.329984 3.685392 4.785844 5.490950 5.257436 47 H 4.009111 4.748887 5.679448 6.002240 5.433257 48 H 2.665060 3.207682 3.966847 4.283283 3.885554 31 32 33 34 35 31 C 0.000000 32 H 6.361020 0.000000 33 H 2.965038 4.162949 0.000000 34 H 4.428195 4.989112 4.939210 0.000000 35 H 2.822376 7.099866 4.712162 3.477651 0.000000 36 H 7.829598 8.735608 8.487402 5.170401 5.219458 37 H 9.082742 8.330961 9.187338 5.557967 6.815590 38 H 10.966909 9.052507 10.808182 6.942236 8.936794 39 H 9.373907 7.330009 9.424383 4.961390 8.060584 40 H 7.073547 6.440722 7.518486 2.702723 5.604245 41 H 3.371261 5.056098 4.098318 3.176403 4.531533 42 H 3.392062 7.725402 4.622331 6.934254 6.071686 43 H 2.137792 7.847907 3.938396 6.552723 4.573021 44 H 2.798014 5.163447 2.683103 3.642087 2.564061 45 H 4.096691 4.614381 3.792532 2.553045 3.056111 46 H 4.259933 7.311400 6.160057 2.614721 3.063811 47 H 4.433113 8.530623 6.745525 3.861263 2.517165 48 H 3.079325 7.764590 5.621787 3.716572 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324835 0.000000 38 H 4.726917 2.462429 0.000000 39 H 6.304296 4.963999 4.308053 0.000000 40 H 4.757460 4.302352 4.962821 2.477659 0.000000 41 H 8.185043 8.731406 9.990737 7.242102 5.376601 42 H 11.087237 12.184121 13.834474 11.493598 9.442158 43 H 9.715365 11.115032 13.068780 11.478043 9.187933 44 H 5.965148 7.011317 8.965140 8.253639 6.074881 45 H 4.771755 5.428816 7.244257 6.627682 4.575752 46 H 5.813789 6.860501 8.424264 6.308081 3.967243 47 H 5.432605 7.011636 8.900184 7.514971 5.116674 48 H 6.732032 8.111479 9.907129 8.017541 5.634214 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958046 4.510630 0.000000 45 H 4.539425 7.164357 6.068055 1.773115 0.000000 46 H 3.523760 6.454818 6.092443 4.758600 4.400916 47 H 4.916915 6.925437 6.014078 4.910578 4.845283 48 H 3.563204 5.188120 4.585721 4.419880 4.745972 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326837 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431787435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887701349 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2750. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2793 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2750. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2198 1152. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000235 -0.000003014 -0.000001878 2 9 -0.000000426 -0.000001649 -0.000000995 3 9 0.000002221 0.000002575 0.000001211 4 8 0.000000641 0.000000783 0.000000182 5 7 -0.000001949 0.000001016 0.000000587 6 7 -0.000002076 0.000001402 0.000001359 7 7 -0.000002992 0.000002163 0.000001561 8 7 0.000000237 -0.000000827 -0.000000586 9 7 0.000000103 0.000002070 0.000001227 10 6 -0.000002764 0.000002121 0.000002190 11 6 -0.000002596 0.000001133 0.000001266 12 6 -0.000001469 -0.000000567 -0.000000091 13 6 0.000000188 -0.000000079 -0.000000222 14 6 0.000000759 -0.000001333 -0.000000902 15 6 0.000002304 -0.000001069 -0.000001021 16 6 0.000000419 -0.000001766 -0.000001139 17 6 -0.000000375 -0.000002484 -0.000001643 18 6 0.000000138 -0.000001449 -0.000000815 19 6 0.000000282 0.000001394 0.000001037 20 6 0.000000034 -0.000000622 -0.000000359 21 6 -0.000000701 -0.000000985 -0.000000691 22 6 -0.000000537 -0.000000356 -0.000000117 23 6 -0.000000091 0.000000832 0.000000498 24 6 0.000000761 0.000001143 0.000000488 25 6 0.000000760 0.000000428 0.000000174 26 6 0.000000476 0.000000147 0.000000047 27 6 0.000001255 0.000001230 0.000000526 28 6 0.000001244 0.000001551 0.000000944 29 6 0.000001190 0.000000828 0.000000240 30 6 0.000000516 -0.000000283 -0.000000266 31 6 -0.000000010 -0.000000582 -0.000000278 32 1 -0.000002946 0.000003111 0.000002452 33 1 -0.000002240 0.000000680 0.000000903 34 1 0.000000594 0.000000348 0.000000353 35 1 0.000000334 -0.000001989 -0.000001340 36 1 -0.000000642 -0.000003134 -0.000001821 37 1 -0.000001289 -0.000001818 -0.000000942 38 1 -0.000001206 -0.000000607 -0.000000186 39 1 0.000001397 0.000001948 0.000001032 40 1 0.000001329 0.000000713 0.000000239 41 1 0.000001435 0.000001831 0.000000906 42 1 0.000001338 0.000001083 0.000000484 43 1 0.000000115 -0.000000869 -0.000000578 44 1 -0.000001859 -0.000001027 -0.000000417 45 1 -0.000001711 -0.000000549 -0.000000070 46 1 0.000002716 -0.000000458 -0.000000751 47 1 0.000002721 -0.000002005 -0.000001720 48 1 0.000002602 -0.000001007 -0.000001078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003134 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 0.000000242 RMS 0.000000057 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= 1.82D-11 DEPred=-1.33D-11 R=-1.37D+00 Trust test=-1.37D+00 RLast= 8.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00230 0.00292 0.00340 0.00474 0.00681 Eigenvalues --- 0.00873 0.00964 0.01478 0.01578 0.01655 Eigenvalues --- 0.01809 0.01900 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02158 0.02170 0.02181 0.02192 Eigenvalues --- 0.02197 0.02206 0.02216 0.02225 0.02233 Eigenvalues --- 0.02238 0.02241 0.02267 0.02290 0.02440 Eigenvalues --- 0.02486 0.02555 0.03137 0.03538 0.04692 Eigenvalues --- 0.04759 0.04898 0.05261 0.05446 0.05551 Eigenvalues --- 0.05634 0.06046 0.06321 0.06729 0.07183 Eigenvalues --- 0.07277 0.08458 0.08500 0.09358 0.12744 Eigenvalues --- 0.14931 0.15716 0.15724 0.15905 0.15980 Eigenvalues --- 0.15998 0.16000 0.16003 0.16005 0.16012 Eigenvalues --- 0.16020 0.16102 0.16148 0.16924 0.18542 Eigenvalues --- 0.19264 0.20557 0.21086 0.22013 0.22162 Eigenvalues --- 0.22684 0.22953 0.23396 0.23662 0.23966 Eigenvalues --- 0.24245 0.24713 0.24960 0.24975 0.25001 Eigenvalues --- 0.25175 0.25421 0.25802 0.25929 0.26730 Eigenvalues --- 0.28068 0.29474 0.29776 0.30149 0.30542 Eigenvalues --- 0.31789 0.33498 0.34391 0.34470 0.34587 Eigenvalues --- 0.34609 0.34808 0.34888 0.34981 0.35290 Eigenvalues --- 0.35360 0.35392 0.35414 0.35431 0.35458 Eigenvalues --- 0.35656 0.35913 0.35976 0.36551 0.37145 Eigenvalues --- 0.40702 0.41402 0.42214 0.42304 0.42657 Eigenvalues --- 0.43027 0.43727 0.45375 0.46197 0.46449 Eigenvalues --- 0.46807 0.46970 0.47142 0.47341 0.47727 Eigenvalues --- 0.47917 0.48305 0.49530 0.51528 0.52290 Eigenvalues --- 0.52613 0.54198 0.54785 0.56138 0.59450 Eigenvalues --- 0.63891 0.67400 1.25762 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-4.70813237D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30143509D-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 3.27906 0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 -0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 -0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 -0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 -0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 -0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00001 0.00001 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06149 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55339 0.00000 0.00000 0.00002 0.00002 -1.55337 D15 2.59039 0.00000 0.00000 0.00002 0.00002 2.59041 D16 0.54156 0.00000 0.00000 0.00002 0.00002 0.54158 D17 1.48098 0.00000 0.00000 0.00002 0.00002 1.48100 D18 -0.65842 0.00000 0.00000 0.00002 0.00002 -0.65840 D19 -2.70725 0.00000 0.00000 0.00002 0.00002 -2.70723 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00001 -0.00001 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 -0.00000 0.00000 0.00001 0.00001 0.94595 D31 3.06814 0.00000 0.00000 0.00001 0.00001 3.06815 D32 -1.10195 0.00000 0.00000 0.00001 0.00001 -1.10194 D33 3.06660 -0.00000 0.00000 0.00001 0.00001 3.06661 D34 -1.09438 0.00000 0.00000 0.00001 0.00001 -1.09437 D35 1.01871 0.00000 0.00000 0.00001 0.00001 1.01872 D36 -1.11842 -0.00000 0.00000 0.00001 0.00001 -1.11841 D37 1.00379 0.00000 0.00000 0.00001 0.00001 1.00380 D38 3.11688 0.00000 0.00000 0.00001 0.00001 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03433 -0.00000 0.00000 -0.00001 -0.00001 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00001 -0.00001 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 -0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81009 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32951 0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27575 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28468 D75 -0.29983 -0.00000 0.00000 -0.00003 -0.00003 -0.29985 D76 2.84391 -0.00000 0.00000 -0.00003 -0.00003 2.84389 D77 3.13309 0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02811 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.518001D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995281 7.984997 6.707001 2 9 0 -2.013256 10.796951 2.824106 3 9 0 2.465012 9.474917 0.055344 4 8 0 1.049351 8.394184 4.508636 5 7 0 1.082625 11.161261 5.094712 6 7 0 2.109828 10.877153 5.921971 7 7 0 2.698279 12.493235 4.451688 8 7 0 -0.529509 7.361450 6.476905 9 7 0 3.814718 4.262526 11.911967 10 6 0 3.050876 11.702733 5.498299 11 6 0 1.451393 12.117215 4.223887 12 6 0 -0.144339 10.404383 5.144987 13 6 0 -0.083827 9.167760 4.205479 14 6 0 -1.387558 8.322381 4.373125 15 6 0 -1.376789 7.100102 3.447923 16 6 0 -1.519749 7.874606 5.800606 17 6 0 -2.201344 7.297041 8.062451 18 6 0 -0.888212 7.035641 7.764945 19 6 0 3.015735 4.734954 11.210631 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089907 6.416702 10.052587 22 6 0 0.857145 5.851901 10.892022 23 6 0 2.034201 5.314797 10.349164 24 6 0 2.251411 5.349792 8.964340 25 6 0 1.294766 5.913910 8.134130 26 6 0 0.063576 9.644275 2.769434 27 6 0 1.204425 9.322829 2.034227 28 6 0 1.351663 9.799488 0.739535 29 6 0 0.395587 10.598722 0.128780 30 6 0 -0.747994 10.925731 0.851696 31 6 0 -0.893002 10.448032 2.145214 32 1 0 4.024823 11.739416 5.967459 33 1 0 0.788518 12.504033 3.463096 34 1 0 0.848974 7.941032 5.352920 35 1 0 -2.242247 8.957261 4.125854 36 1 0 -2.739487 7.104885 8.980152 37 1 0 -0.985577 6.851407 10.484968 38 1 0 0.697392 5.831425 11.965107 39 1 0 3.163157 4.933108 8.548624 40 1 0 1.454047 5.936091 7.061423 41 1 0 1.973110 8.705237 2.482059 42 1 0 0.544979 10.954418 -0.884946 43 1 0 -1.528242 11.547346 0.425291 44 1 0 -0.975348 11.056829 4.874953 45 1 0 -0.275453 10.079370 6.178279 46 1 0 -0.498773 6.482912 3.651684 47 1 0 -2.274099 6.495431 3.601925 48 1 0 -1.346552 7.413051 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893704 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621612 4.241520 4.796237 0.000000 5 N 5.414559 3.856534 5.490900 2.828658 0.000000 6 N 5.919711 5.157813 6.042329 3.047501 1.349156 7 N 7.604425 5.265451 5.337837 4.418645 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352930 9 N 9.344760 12.619557 13.021914 8.917801 10.076302 10 C 7.199899 5.798033 5.910344 3.991495 2.080886 11 C 6.558505 3.963115 5.038444 3.755486 1.344683 12 C 4.052306 3.005570 5.794574 2.422960 1.442510 13 C 4.016604 2.878395 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900328 2.441730 3.831675 15 C 3.744883 3.802753 5.648785 2.947188 5.025300 16 C 1.735204 4.200381 7.172681 2.922229 4.251205 17 C 1.714895 6.302778 9.520073 4.939670 5.875724 18 C 2.541705 6.310711 8.753978 4.025337 5.294817 19 C 8.183995 11.505319 12.133054 7.885009 9.079582 20 C 3.979910 7.584071 9.423501 4.682785 5.989992 21 C 4.700392 8.668148 10.762210 5.995309 6.961767 22 C 6.075005 9.888579 11.538851 6.873701 7.864410 23 C 6.759512 10.151967 11.111028 6.675652 7.918075 24 C 6.290284 9.249941 9.820005 5.528704 7.079072 25 C 4.972987 7.936211 8.906011 4.399567 6.067764 26 C 5.254926 2.375896 3.627928 2.357817 2.957470 27 C 6.423562 3.626350 2.351210 2.647476 3.572287 28 C 7.602562 4.082040 1.346480 4.033906 4.571036 29 C 7.848729 3.620304 2.356024 4.946770 5.044695 30 C 6.926963 2.346885 3.614200 4.797123 4.627075 31 C 5.594285 1.355584 4.073177 3.684670 3.620958 32 H 7.995277 6.872213 6.520282 4.708734 3.122896 33 H 6.727685 3.342511 4.857875 4.248770 2.133473 34 H 4.075999 4.769018 5.747060 0.978935 3.239003 35 H 2.859139 2.265270 6.244623 3.361279 4.105007 36 H 2.450968 7.214962 10.599814 6.001004 6.794069 37 H 4.426846 8.678263 11.294531 6.499048 7.204662 38 H 6.776532 10.749975 12.579426 7.892437 8.703901 39 H 7.115614 9.692782 9.656669 5.724398 7.419435 40 H 4.911227 7.321544 7.913943 3.566893 5.595383 41 H 6.561539 4.514795 2.592937 2.248800 3.694723 42 H 8.887551 4.508484 2.599922 5.991654 6.007342 43 H 7.369018 2.559813 4.514188 5.767159 5.363691 44 H 4.107637 2.313173 6.129205 3.365007 2.072306 45 H 3.473242 3.845174 6.735418 2.717106 2.046701 46 H 4.221821 4.646447 5.538030 2.604615 5.144910 47 H 3.518580 4.379054 6.626821 3.933537 5.938517 48 H 4.646180 3.474807 4.927622 3.338423 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431052 6.391818 0.000000 9 N 9.085152 11.164532 7.616793 0.000000 10 C 1.321610 1.358165 5.711704 9.852679 0.000000 11 C 2.203357 1.322123 5.622932 11.242243 2.086688 12 C 2.430739 3.595058 3.343920 9.959346 3.466979 13 C 3.268102 4.342754 2.936114 9.932267 4.233655 14 C 4.599728 5.839200 2.466886 10.018994 5.691440 15 C 5.704694 6.833711 3.156092 10.326840 6.707643 16 C 4.712097 6.398678 1.304333 8.879887 5.969637 17 C 5.998755 8.002771 2.305024 7.760158 7.319209 18 C 5.209800 7.322972 1.376178 6.856056 6.514281 19 C 8.155808 10.294417 6.471120 1.163372 9.010102 20 C 5.577829 7.807472 2.454856 5.389419 6.800969 21 C 6.465017 8.721714 3.724419 4.831549 7.651679 22 C 7.178006 9.432655 4.867730 3.509080 8.254511 23 C 7.109540 9.314032 5.075016 2.592271 8.085188 24 C 6.310925 8.461235 4.238823 3.509214 7.280965 25 C 5.494703 7.669273 2.858276 4.832110 6.598637 26 C 3.955456 4.229446 4.394130 11.252564 4.539594 27 C 4.283717 4.257603 5.156639 11.401318 4.590546 28 C 5.347319 4.780139 6.511548 12.710147 5.399583 29 C 6.047910 5.251581 7.185710 13.808742 6.091070 30 C 5.820412 5.224348 6.662943 13.694752 6.051947 31 C 4.844072 4.732862 5.331292 12.482492 5.326503 32 H 2.100660 2.150703 6.337828 9.554330 1.081679 33 H 3.230893 2.150493 6.104621 12.184571 3.146808 34 H 3.245671 4.995468 1.870688 8.083820 4.361181 35 H 5.084544 6.084249 3.317759 10.924785 6.118691 36 H 6.862823 8.894414 3.349041 7.722185 8.172627 37 H 6.827086 9.044417 4.066043 5.637505 8.043332 38 H 7.998365 10.238883 5.828089 3.490270 9.046035 39 H 6.583349 8.611418 4.881050 3.490887 7.425963 40 H 5.112973 7.166238 2.511534 5.648129 6.184447 41 H 4.070493 4.330616 4.901802 10.585480 4.386829 42 H 6.984902 5.956872 8.262009 14.806539 6.898211 43 H 6.625573 5.913549 7.425714 14.613677 6.835779 44 H 3.262950 3.967109 4.052265 10.891596 4.125074 45 H 2.528185 4.201303 2.746054 9.134569 3.763263 46 H 5.591812 6.854570 2.958826 9.579593 6.576969 47 H 6.618227 7.837110 3.472621 10.541174 7.685544 48 H 6.028577 6.809861 4.157300 11.270440 6.879822 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953195 2.505703 1.501892 2.481009 17 C 7.163179 4.732699 4.781182 3.914677 4.691752 18 C 6.620819 4.331968 4.226436 3.661897 4.345059 19 C 10.283946 8.883723 8.850379 8.888763 9.227558 20 C 7.323158 5.299766 5.225423 4.916013 5.463376 21 C 8.297301 6.323693 6.461967 6.129583 6.763481 22 C 9.169041 7.399762 7.522646 7.323795 7.871662 23 C 9.172327 7.598249 7.554881 7.514455 7.902486 24 C 8.301202 6.773180 6.532761 6.569447 6.830686 25 C 7.334544 5.583041 5.284160 5.209678 5.523114 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558679 3.558897 2.529422 3.631765 3.688051 28 C 4.185990 4.691687 3.804271 4.784156 4.697499 29 C 4.493378 5.048922 4.347064 5.135737 5.137935 30 C 4.198643 4.366754 3.844404 4.425713 4.665963 31 C 3.550104 3.092093 2.557060 3.118744 3.624878 32 H 3.131345 4.454289 5.157421 6.596355 7.553060 33 H 1.080664 2.847369 3.527441 4.801007 5.821620 34 H 4.367852 2.664208 1.921353 2.471336 3.047983 35 H 4.861882 2.744815 2.170122 1.093028 2.158158 36 H 8.081398 5.685945 5.839990 4.953252 5.697589 37 H 8.536316 6.468904 6.753563 6.299204 7.052297 38 H 10.000308 8.254362 8.482526 8.257727 8.857436 39 H 8.558323 7.242868 6.880268 7.044925 7.164086 40 H 6.801317 5.117930 4.578772 4.582144 4.735603 41 H 3.866232 3.802877 2.723067 3.875151 3.838121 42 H 5.317317 6.094078 5.431388 6.189477 6.109231 43 H 4.861307 5.049463 4.694528 5.099567 5.379333 44 H 2.727155 1.090495 2.193534 2.810508 4.225312 45 H 3.309752 1.091109 2.181672 2.753610 4.188534 46 H 5.989652 4.211117 2.772594 2.166578 1.092407 47 H 6.772783 4.711350 3.507551 2.172200 1.092936 48 H 5.768929 4.233532 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032128 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451130 2.424764 25 C 4.148633 3.760448 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201494 6.704822 27 C 4.868684 7.214053 6.515480 10.418053 7.307862 28 C 6.128998 8.515350 7.874787 11.750000 8.692423 29 C 6.577152 8.977098 8.523773 12.808450 9.494577 30 C 5.864868 8.202109 7.933818 12.641159 9.044729 31 C 4.514114 6.830388 6.574634 11.406108 7.713062 32 H 6.760687 7.930249 7.035224 8.807475 7.110783 33 H 5.676588 7.563472 7.156860 11.195687 8.010056 34 H 2.411573 4.130462 3.107316 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942312 37 H 4.824471 2.746865 2.727993 4.584371 2.163249 38 H 6.862315 5.077541 4.648186 2.673236 3.408985 39 H 6.175243 5.882382 4.631241 2.673440 3.409785 40 H 3.767090 4.026925 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645631 6.838940 42 H 7.644930 10.048612 9.603721 13.823508 10.567166 43 H 6.510231 8.766092 8.639192 13.541786 9.826111 44 H 3.358534 5.079293 4.952737 9.799779 6.063223 45 H 2.559667 3.873050 3.486728 8.044829 4.416083 46 H 2.756278 4.797543 4.168463 8.517324 5.049756 47 H 2.702843 4.532566 4.420774 9.432605 5.596547 48 H 3.435154 5.726783 5.396694 10.188777 6.502492 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967754 8.999349 8.948746 7.848953 6.649166 27 C 8.626410 9.519899 9.267741 8.056530 6.988398 28 C 10.012707 10.904172 10.626537 9.394507 8.353501 29 C 10.779932 11.772541 11.621582 10.443298 9.318885 30 C 10.267463 11.363466 11.376514 10.290895 9.073315 31 C 8.911966 10.034644 10.110560 9.076336 7.823791 32 H 7.870868 8.303514 8.027307 7.276922 6.788535 33 H 9.013802 9.972187 10.032686 9.142588 8.093490 34 H 5.029110 5.919982 5.767523 4.660870 3.470314 35 H 6.798026 8.064150 8.383623 7.524476 6.151318 36 H 2.940065 4.261570 5.278893 5.290526 4.290614 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173513 8.950664 8.566806 7.304549 6.340155 42 H 11.858481 12.838618 12.658133 11.460026 10.359181 43 H 11.003506 12.152392 12.248221 11.207623 9.956464 44 H 7.008757 8.164216 8.485005 7.726923 6.498097 45 H 5.334775 6.432235 6.740322 6.042854 4.862304 46 H 6.414289 7.393185 7.255115 6.088661 4.861364 47 H 6.810868 7.960171 8.092007 7.109728 5.797917 48 H 7.817832 8.910149 8.888494 7.763999 6.487884 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505312 5.409699 6.183874 6.968695 7.043642 33 H 3.030664 3.512079 3.879366 3.860345 3.416330 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102168 36 H 7.271773 8.289728 9.586770 10.019101 9.199821 37 H 8.272260 9.072984 10.446402 11.099577 10.462145 38 H 9.974966 10.538944 11.924221 12.763888 12.310523 39 H 8.074747 8.095903 9.377902 10.519145 10.509583 40 H 5.839967 6.066713 7.409628 8.421521 8.264756 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740052 3.978428 4.908928 4.961400 4.031808 45 H 3.453183 4.464925 5.683817 6.108720 5.414066 46 H 3.329987 3.685401 4.785854 5.490958 5.257440 47 H 4.009113 4.748894 5.679456 6.002247 5.433260 48 H 2.665062 3.207689 3.966856 4.283291 3.885559 31 32 33 34 35 31 C 0.000000 32 H 6.360993 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989128 4.939238 0.000000 35 H 2.822375 7.099864 4.712153 3.477652 0.000000 36 H 7.829593 8.735623 8.487375 5.170397 5.219459 37 H 9.082719 8.330944 9.187289 5.557947 6.815582 38 H 10.966892 9.052510 10.808154 6.942221 8.936790 39 H 9.373926 7.330124 9.424459 4.961409 8.060589 40 H 7.073569 6.440826 7.518561 2.702755 5.604251 41 H 3.371261 5.056064 4.098359 3.176403 4.531536 42 H 3.392062 7.725347 4.622346 6.934255 6.071688 43 H 2.137792 7.847869 3.938386 6.552724 4.573020 44 H 2.798016 5.163449 2.683089 3.642087 2.564054 45 H 4.096693 4.614388 3.792525 2.553046 3.056118 46 H 4.259935 7.311400 6.160079 2.614716 3.063811 47 H 4.433114 8.530625 6.745532 3.861261 2.517165 48 H 3.079327 7.764578 5.621801 3.716568 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726922 2.462430 0.000000 39 H 6.304288 4.964000 4.308053 0.000000 40 H 4.757450 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731384 9.990718 7.242126 5.376632 42 H 11.087236 12.184098 13.834455 11.493619 9.442182 43 H 9.715361 11.115009 13.068762 11.478062 9.187953 44 H 5.965125 7.011272 8.965109 8.253669 6.074914 45 H 4.771742 5.428774 7.244228 6.627714 4.575793 46 H 5.813796 6.860505 8.424265 6.308062 3.967221 47 H 5.432618 7.011653 8.900195 7.514948 5.116646 48 H 6.732039 8.111481 9.907128 8.017528 5.634201 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958047 4.510632 0.000000 45 H 4.539419 7.164354 6.068056 1.773115 0.000000 46 H 3.523770 6.454827 6.092447 4.758595 4.400916 47 H 4.916923 6.925445 6.014080 4.910571 4.845287 48 H 3.563211 5.188129 4.585725 4.419877 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432108030 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888021721 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000019 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 42. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3071 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 42. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2390 71. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000245 -0.000003019 -0.000001840 2 9 -0.000000519 -0.000001625 -0.000000946 3 9 0.000002125 0.000002573 0.000001278 4 8 0.000000678 0.000000709 0.000000404 5 7 -0.000002197 0.000000597 0.000000944 6 7 -0.000002316 0.000001500 0.000001212 7 7 -0.000002662 0.000002196 0.000001994 8 7 0.000000429 -0.000000859 -0.000000734 9 7 0.000000138 0.000002053 0.000001264 10 6 -0.000002719 0.000002387 0.000001800 11 6 -0.000002373 0.000000975 0.000001066 12 6 -0.000001379 -0.000000280 0.000000013 13 6 0.000000016 -0.000000171 -0.000000124 14 6 0.000000795 -0.000001267 -0.000000989 15 6 0.000002274 -0.000001190 -0.000001147 16 6 0.000000454 -0.000001671 -0.000001043 17 6 -0.000000377 -0.000002539 -0.000001528 18 6 0.000000017 -0.000001356 -0.000000847 19 6 0.000000081 0.000001506 0.000000880 20 6 0.000000036 -0.000000650 -0.000000472 21 6 -0.000000686 -0.000001035 -0.000000472 22 6 -0.000000690 -0.000000329 -0.000000112 23 6 0.000000192 0.000000703 0.000000454 24 6 0.000000819 0.000001147 0.000000652 25 6 0.000000785 0.000000462 0.000000138 26 6 0.000000521 0.000000130 0.000000004 27 6 0.000001148 0.000001210 0.000000630 28 6 0.000001448 0.000001564 0.000000702 29 6 0.000001119 0.000000802 0.000000325 30 6 0.000000413 -0.000000274 -0.000000196 31 6 0.000000166 -0.000000550 -0.000000431 32 1 -0.000003049 0.000003072 0.000002444 33 1 -0.000002354 0.000000707 0.000000750 34 1 0.000000570 0.000000469 0.000000167 35 1 0.000000349 -0.000002010 -0.000001325 36 1 -0.000000721 -0.000003114 -0.000001877 37 1 -0.000001287 -0.000001862 -0.000000943 38 1 -0.000001229 -0.000000623 -0.000000182 39 1 0.000001395 0.000001989 0.000001008 40 1 0.000001358 0.000000734 0.000000236 41 1 0.000001462 0.000001818 0.000000912 42 1 0.000001356 0.000001082 0.000000455 43 1 0.000000146 -0.000000874 -0.000000575 44 1 -0.000001849 -0.000001029 -0.000000323 45 1 -0.000001710 -0.000000651 -0.000000135 46 1 0.000002728 -0.000000450 -0.000000734 47 1 0.000002742 -0.000001951 -0.000001693 48 1 0.000002602 -0.000001001 -0.000001069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003114 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 0.000000151 RMS 0.000000033 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= -7.73D-12 DEPred=-1.52D-11 R= 5.09D-01 Trust test= 5.09D-01 RLast= 8.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00216 0.00284 0.00329 0.00447 0.00744 Eigenvalues --- 0.00866 0.00961 0.01468 0.01582 0.01655 Eigenvalues --- 0.01809 0.01899 0.02046 0.02064 0.02125 Eigenvalues --- 0.02137 0.02157 0.02170 0.02181 0.02192 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02233 Eigenvalues --- 0.02237 0.02241 0.02264 0.02290 0.02441 Eigenvalues --- 0.02484 0.02540 0.03143 0.03539 0.04689 Eigenvalues --- 0.04759 0.04892 0.05265 0.05466 0.05557 Eigenvalues --- 0.05634 0.06052 0.06294 0.06751 0.07188 Eigenvalues --- 0.07322 0.08457 0.08502 0.09362 0.12768 Eigenvalues --- 0.15185 0.15703 0.15739 0.15907 0.15980 Eigenvalues --- 0.15998 0.16000 0.16003 0.16006 0.16012 Eigenvalues --- 0.16020 0.16098 0.16155 0.16982 0.18562 Eigenvalues --- 0.19313 0.20563 0.21106 0.22015 0.22122 Eigenvalues --- 0.22638 0.22949 0.23425 0.23649 0.23977 Eigenvalues --- 0.24240 0.24719 0.24952 0.24974 0.25004 Eigenvalues --- 0.25191 0.25403 0.25798 0.25930 0.26814 Eigenvalues --- 0.28139 0.29474 0.29776 0.30149 0.30558 Eigenvalues --- 0.31820 0.33492 0.34389 0.34468 0.34591 Eigenvalues --- 0.34601 0.34812 0.34902 0.34981 0.35290 Eigenvalues --- 0.35361 0.35392 0.35418 0.35431 0.35459 Eigenvalues --- 0.35656 0.35913 0.35990 0.36551 0.37146 Eigenvalues --- 0.40653 0.41388 0.42271 0.42321 0.42689 Eigenvalues --- 0.43056 0.43802 0.45374 0.46203 0.46492 Eigenvalues --- 0.46815 0.46957 0.47155 0.47371 0.47748 Eigenvalues --- 0.47919 0.48360 0.49518 0.51669 0.52341 Eigenvalues --- 0.52577 0.54188 0.54701 0.56137 0.59401 Eigenvalues --- 0.64073 0.67510 1.25779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.09293604D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15617991D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 -0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 -0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 -0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 -0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 -0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 0.00000 0.00000 -0.00000 -0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09593 D14 -1.55337 -0.00000 0.00000 -0.00002 -0.00002 -1.55339 D15 2.59041 -0.00000 0.00000 -0.00002 -0.00002 2.59039 D16 0.54158 -0.00000 0.00000 -0.00002 -0.00002 0.54156 D17 1.48100 -0.00000 0.00000 -0.00002 -0.00002 1.48098 D18 -0.65840 -0.00000 0.00000 -0.00002 -0.00002 -0.65842 D19 -2.70723 -0.00000 0.00000 -0.00002 -0.00002 -2.70725 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00001 -0.00001 0.94594 D31 3.06815 -0.00000 0.00000 -0.00001 -0.00001 3.06814 D32 -1.10194 -0.00000 0.00000 -0.00001 -0.00001 -1.10195 D33 3.06661 -0.00000 0.00000 -0.00001 -0.00001 3.06660 D34 -1.09437 -0.00000 0.00000 -0.00001 -0.00001 -1.09438 D35 1.01872 -0.00000 0.00000 -0.00001 -0.00001 1.01871 D36 -1.11841 -0.00000 0.00000 -0.00001 -0.00001 -1.11842 D37 1.00380 0.00000 0.00000 -0.00001 -0.00001 1.00379 D38 3.11689 -0.00000 0.00000 -0.00001 -0.00001 3.11688 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98310 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 -0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 -0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00002 0.00002 2.85479 D74 -0.28468 0.00000 0.00000 0.00002 0.00002 -0.28466 D75 -0.29985 0.00000 0.00000 0.00002 0.00002 -0.29983 D76 2.84389 0.00000 0.00000 0.00002 0.00002 2.84391 D77 3.13309 -0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03254 D103 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.145053D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995286 7.984988 6.706999 2 9 0 -2.013257 10.796961 2.824108 3 9 0 2.464995 9.474900 0.055332 4 8 0 1.049348 8.394188 4.508633 5 7 0 1.082634 11.161255 5.094716 6 7 0 2.109823 10.877148 5.921993 7 7 0 2.698310 12.493205 4.451697 8 7 0 -0.529509 7.361458 6.476906 9 7 0 3.814726 4.262547 11.911970 10 6 0 3.050885 11.702713 5.498323 11 6 0 1.451423 12.117193 4.223883 12 6 0 -0.144337 10.404388 5.144985 13 6 0 -0.083830 9.167764 4.205478 14 6 0 -1.387561 8.322388 4.373126 15 6 0 -1.376798 7.100109 3.447923 16 6 0 -1.519751 7.874610 5.800606 17 6 0 -2.201348 7.297030 8.062447 18 6 0 -0.888213 7.035640 7.764943 19 6 0 3.015742 4.734971 11.210633 20 6 0 0.111600 6.450098 8.664307 21 6 0 -0.089922 6.416674 10.052583 22 6 0 0.857132 5.851877 10.892018 23 6 0 2.034206 5.314809 10.349164 24 6 0 2.251432 5.349835 8.964344 25 6 0 1.294784 5.913948 8.134133 26 6 0 0.063571 9.644277 2.769431 27 6 0 1.204415 9.322824 2.034221 28 6 0 1.351651 9.799479 0.739527 29 6 0 0.395576 10.598716 0.128774 30 6 0 -0.748001 10.925732 0.851694 31 6 0 -0.893006 10.448037 2.145213 32 1 0 4.024826 11.739393 5.967496 33 1 0 0.788563 12.504007 3.463077 34 1 0 0.848972 7.941038 5.352919 35 1 0 -2.242251 8.957269 4.125858 36 1 0 -2.739494 7.104868 8.980146 37 1 0 -0.985606 6.851351 10.484962 38 1 0 0.697367 5.831377 11.965101 39 1 0 3.163192 4.933179 8.548630 40 1 0 1.454078 5.936151 7.061429 41 1 0 1.973099 8.705229 2.482051 42 1 0 0.544966 10.954409 -0.884954 43 1 0 -1.528247 11.547350 0.425289 44 1 0 -0.975340 11.056841 4.874950 45 1 0 -0.275457 10.079374 6.178277 46 1 0 -0.498782 6.482918 3.651680 47 1 0 -2.274109 6.495440 3.601928 48 1 0 -1.346564 7.413059 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893712 0.000000 3 F 8.733795 5.428508 0.000000 4 O 4.621614 4.241520 4.796237 0.000000 5 N 5.414569 3.856541 5.490911 2.828650 0.000000 6 N 5.919710 5.157821 6.042364 3.047505 1.349156 7 N 7.604435 5.265467 5.337848 4.418626 2.190427 8 N 2.553779 5.229448 7.393937 2.726429 4.352919 9 N 9.344761 12.619556 13.021915 8.917801 10.076282 10 C 7.199900 5.798046 5.910378 3.991488 2.080886 11 C 6.558522 3.963129 5.038438 3.755465 1.344684 12 C 4.052319 3.005569 5.794577 2.422959 1.442509 13 C 4.016608 2.878394 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900324 2.441730 3.831674 15 C 3.744875 3.802754 5.648776 2.947190 5.025299 16 C 1.735204 4.200384 7.172678 2.922229 4.251202 17 C 1.714895 6.302785 9.520072 4.939673 5.875729 18 C 2.541705 6.310714 8.753976 4.025338 5.294813 19 C 8.183996 11.505319 12.133054 7.885009 9.079563 20 C 3.979910 7.584073 9.423500 4.682786 5.989982 21 C 4.700392 8.668159 10.762220 5.995321 6.961780 22 C 6.075004 9.888588 11.538860 6.873710 7.864417 23 C 6.759513 10.151967 11.111027 6.675652 7.918058 24 C 6.290285 9.249933 9.819993 5.528693 7.079033 25 C 4.972989 7.936203 8.905998 4.399554 6.067726 26 C 5.254929 2.375896 3.627928 2.357817 2.957476 27 C 6.423562 3.626350 2.351210 2.647476 3.572294 28 C 7.602562 4.082040 1.346480 4.033905 4.571048 29 C 7.848730 3.620304 2.356024 4.946770 5.044708 30 C 6.926966 2.346885 3.614200 4.797123 4.627087 31 C 5.594290 1.355584 4.073177 3.684670 3.620967 32 H 7.995273 6.872227 6.520329 4.708731 3.122896 33 H 6.727709 3.342526 4.857843 4.248743 2.133473 34 H 4.076001 4.769018 5.747059 0.978935 3.238991 35 H 2.859139 2.265273 6.244621 3.361279 4.105009 36 H 2.450967 7.214969 10.599814 6.001007 6.794078 37 H 4.426845 8.678283 11.294550 6.499069 7.204696 38 H 6.776531 10.749989 12.579442 7.892452 8.703920 39 H 7.115616 9.692767 9.656647 5.724377 7.419378 40 H 4.911231 7.321528 7.913917 3.566863 5.595323 41 H 6.561538 4.514795 2.592937 2.248799 3.694727 42 H 8.887552 4.508484 2.599922 5.991654 6.007356 43 H 7.369023 2.559814 4.514188 5.767159 5.363703 44 H 4.107659 2.313172 6.129206 3.365007 2.072307 45 H 3.473251 3.845169 6.735422 2.717107 2.046700 46 H 4.221814 4.646448 5.538019 2.604616 5.144906 47 H 3.518567 4.379057 6.626811 3.933538 5.938516 48 H 4.646173 3.474807 4.927614 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431036 6.391800 0.000000 9 N 9.085123 11.164488 7.616794 0.000000 10 C 1.321610 1.358164 5.711685 9.852634 0.000000 11 C 2.203357 1.322124 5.622919 11.242213 2.086688 12 C 2.430738 3.595059 3.343918 9.959341 3.466979 13 C 3.268108 4.342750 2.936113 9.932266 4.233657 14 C 4.599727 5.839198 2.466887 10.018996 5.691439 15 C 5.704697 6.833706 3.156096 10.326847 6.707643 16 C 4.712088 6.398672 1.304333 8.879888 5.969628 17 C 5.998748 8.002774 2.305024 7.760159 7.319202 18 C 5.209786 7.322961 1.376178 6.856057 6.514264 19 C 8.155779 10.294375 6.471121 1.163372 9.010059 20 C 5.577809 7.807451 2.454857 5.389419 6.800943 21 C 6.465019 8.721719 3.724422 4.831549 7.651677 22 C 7.178003 9.432651 4.867733 3.509079 8.254501 23 C 7.109513 9.313996 5.075017 2.592271 8.085148 24 C 6.310874 8.461171 4.238821 3.509214 7.280899 25 C 5.494652 7.669214 2.858274 4.832110 6.598575 26 C 3.955473 4.229451 4.394130 11.252564 4.539610 27 C 4.283743 4.257608 5.156637 11.401318 4.590569 28 C 5.347350 4.780153 6.511546 12.710147 5.399615 29 C 6.047939 5.251603 7.185709 13.808742 6.091103 30 C 5.820434 5.224371 6.662943 13.694752 6.051974 31 C 4.844088 4.732878 5.331292 12.482491 5.326522 32 H 2.100660 2.150703 6.337805 9.554273 1.081679 33 H 3.230893 2.150493 6.104612 12.184545 3.146808 34 H 3.245664 4.995445 1.870687 8.083820 4.361166 35 H 5.084544 6.084254 3.317759 10.924785 6.118693 36 H 6.862817 8.894421 3.349041 7.722188 8.172622 37 H 6.827109 9.044448 4.066048 5.637504 8.043355 38 H 7.998374 10.238894 5.828092 3.490269 9.046041 39 H 6.583280 8.611328 4.881047 3.490888 7.425873 40 H 5.112901 7.166154 2.511530 5.648129 6.184362 41 H 4.070519 4.330612 4.901799 10.585480 4.386848 42 H 6.984932 5.956898 8.262008 14.806539 6.898247 43 H 6.625593 5.913576 7.425714 14.613677 6.835807 44 H 3.262947 3.967113 4.052269 10.891594 4.125074 45 H 2.528178 4.201302 2.746050 9.134567 3.763259 46 H 5.591815 6.854558 2.958830 9.579602 6.576966 47 H 6.618227 7.837107 3.472624 10.541182 7.685543 48 H 6.028586 6.809861 4.157304 11.270448 6.879829 11 12 13 14 15 11 C 0.000000 12 C 2.515668 0.000000 13 C 3.325127 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811375 3.913724 2.553596 1.532998 0.000000 16 C 5.414189 2.953198 2.505704 1.501892 2.481009 17 C 7.163189 4.732710 4.781186 3.914677 4.691747 18 C 6.620814 4.331973 4.226438 3.661897 4.345059 19 C 10.283918 8.883719 8.850378 8.888765 9.227565 20 C 7.323146 5.299768 5.225425 4.916014 5.463379 21 C 8.297313 6.323712 6.461979 6.129588 6.763480 22 C 9.169045 7.399776 7.522655 7.323799 7.871663 23 C 9.172303 7.598246 7.554881 7.514457 7.902492 24 C 8.301152 6.773162 6.532751 6.569446 6.830696 25 C 7.334497 5.583021 5.284149 5.209677 5.523123 26 C 3.186986 2.502848 1.520204 2.534761 3.001300 27 C 3.558670 3.558899 2.529422 3.631762 3.688045 28 C 4.185988 4.691690 3.804272 4.784153 4.697492 29 C 4.493385 5.048925 4.347064 5.135735 5.137929 30 C 4.198655 4.366756 3.844404 4.425712 4.665960 31 C 3.550113 3.092094 2.557060 3.118745 3.624877 32 H 3.131345 4.454288 5.157425 6.596353 7.553061 33 H 1.080664 2.847371 3.527427 4.801005 5.821609 34 H 4.367830 2.664205 1.921353 2.471336 3.047986 35 H 4.861888 2.744815 2.170122 1.093028 2.158158 36 H 8.081412 5.685958 5.839995 4.953252 5.697583 37 H 8.536353 6.468938 6.753584 6.299211 7.052293 38 H 10.000327 8.254385 8.482541 8.257732 8.857435 39 H 8.558251 7.242836 6.880250 7.044922 7.164099 40 H 6.801246 5.117892 4.578748 4.582140 4.735618 41 H 3.866216 3.802880 2.723067 3.875148 3.838115 42 H 5.317325 6.094081 5.431388 6.189475 6.109224 43 H 4.861324 5.049465 4.694528 5.099567 5.379330 44 H 2.727163 1.090495 2.193535 2.810514 4.225317 45 H 3.309754 1.091108 2.181671 2.753606 4.188532 46 H 5.989638 4.211117 2.772594 2.166578 1.092407 47 H 6.772778 4.711351 3.507551 2.172200 1.092936 48 H 5.768924 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760037 2.451130 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217350 5.715419 10.201494 6.704823 27 C 4.868682 7.214054 6.515480 10.418053 7.307862 28 C 6.128996 8.515351 7.874787 11.750000 8.692423 29 C 6.577151 8.977099 8.523773 12.808450 9.494578 30 C 5.864868 8.202113 7.933820 12.641159 9.044730 31 C 4.514116 6.830393 6.574637 11.406107 7.713063 32 H 6.760675 7.930236 7.035201 8.807421 7.110750 33 H 5.676590 7.563490 7.156861 11.195663 8.010049 34 H 2.411573 4.130465 3.107317 7.020440 3.705660 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611673 2.942314 37 H 4.824475 2.746860 2.727994 4.584370 2.163250 38 H 6.862318 5.077538 4.648187 2.673236 3.408985 39 H 6.175241 5.882385 4.631241 2.673440 3.409786 40 H 3.767088 4.026930 2.681443 4.593204 2.153046 41 H 4.889042 7.109842 6.235670 9.645631 6.838939 42 H 7.644928 10.048614 9.603722 13.823508 10.567167 43 H 6.510232 8.766097 8.639195 13.541786 9.826112 44 H 3.358544 5.079311 4.952747 9.799778 6.063229 45 H 2.559666 3.873060 3.486732 8.044827 4.416085 46 H 2.756277 4.797538 4.168464 8.517333 5.049759 47 H 2.702842 4.532557 4.420771 9.432611 5.596548 48 H 3.435154 5.726778 5.396695 10.188784 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967765 8.999359 8.948746 7.848943 6.649155 27 C 8.626421 9.519908 9.267741 8.056518 6.988385 28 C 10.012718 10.904182 10.626537 9.394496 8.353489 29 C 10.779943 11.772551 11.621582 10.443288 9.318874 30 C 10.267475 11.363475 11.376515 10.290885 9.073305 31 C 8.911977 10.034654 10.110561 9.076327 7.823782 32 H 7.870859 8.303496 8.027258 7.276845 6.788465 33 H 9.013820 9.972196 10.032667 9.142544 8.093448 34 H 5.029120 5.919990 5.767524 4.660861 3.470302 35 H 6.798030 8.064152 8.383623 7.524474 6.151315 36 H 2.940062 4.261568 5.278896 5.290532 4.290620 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173524 8.950673 8.566806 7.304537 6.340141 42 H 11.858492 12.838627 12.658133 11.460015 10.359170 43 H 11.003517 12.152401 12.248222 11.207614 9.956454 44 H 7.008780 8.164233 8.485006 7.726909 6.498083 45 H 5.334796 6.432251 6.740322 6.042837 4.862284 46 H 6.414289 7.393187 7.255123 6.088674 4.861377 47 H 6.810861 7.960167 8.092013 7.109742 5.797931 48 H 7.817832 8.910151 8.888500 7.764008 6.487893 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505331 5.409729 6.183914 6.968736 7.043674 33 H 3.030646 3.512049 3.879339 3.860330 3.416329 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048220 5.009260 5.062525 4.102168 36 H 7.271777 8.289729 9.586771 10.019103 9.199825 37 H 8.272281 9.073004 10.446422 11.099597 10.462165 38 H 9.974981 10.538960 11.924237 12.763904 12.310539 39 H 8.074728 8.095883 9.377881 10.519125 10.509565 40 H 5.839944 6.066688 7.409604 8.421499 8.264737 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084902 44 H 2.740052 3.978428 4.908928 4.961399 4.031807 45 H 3.453184 4.464929 5.683821 6.108722 5.414065 46 H 3.329984 3.685393 4.785845 5.490951 5.257436 47 H 4.009111 4.748888 5.679449 6.002241 5.433257 48 H 2.665061 3.207684 3.966849 4.283284 3.885554 31 32 33 34 35 31 C 0.000000 32 H 6.361016 0.000000 33 H 2.965038 4.162949 0.000000 34 H 4.428195 4.989114 4.939214 0.000000 35 H 2.822376 7.099865 4.712161 3.477651 0.000000 36 H 7.829598 8.735610 8.487398 5.170400 5.219458 37 H 9.082739 8.330959 9.187332 5.557964 6.815589 38 H 10.966907 9.052508 10.808179 6.942234 8.936794 39 H 9.373909 7.330022 9.424392 4.961391 8.060585 40 H 7.073549 6.440733 7.518495 2.702726 5.604246 41 H 3.371261 5.056092 4.098324 3.176402 4.531534 42 H 3.392062 7.725393 4.622334 6.934254 6.071687 43 H 2.137792 7.847901 3.938395 6.552723 4.573022 44 H 2.798015 5.163448 2.683101 3.642087 2.564060 45 H 4.096692 4.614382 3.792531 2.553045 3.056112 46 H 4.259933 7.311399 6.160060 2.614721 3.063811 47 H 4.433113 8.530623 6.745526 3.861263 2.517166 48 H 3.079325 7.764588 5.621789 3.716572 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324837 0.000000 38 H 4.726918 2.462429 0.000000 39 H 6.304295 4.963999 4.308053 0.000000 40 H 4.757459 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731403 9.990733 7.242104 5.376604 42 H 11.087237 12.184118 13.834471 11.493600 9.442160 43 H 9.715365 11.115030 13.068778 11.478045 9.187935 44 H 5.965145 7.011311 8.965136 8.253642 6.074884 45 H 4.771754 5.428811 7.244253 6.627685 4.575756 46 H 5.813790 6.860502 8.424265 6.308079 3.967241 47 H 5.432606 7.011638 8.900186 7.514969 5.116671 48 H 6.732032 8.111479 9.907129 8.017540 5.634213 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958047 4.510630 0.000000 45 H 4.539423 7.164357 6.068055 1.773115 0.000000 46 H 3.523761 6.454819 6.092443 4.758599 4.400916 47 H 4.916916 6.925438 6.014078 4.910577 4.845283 48 H 3.563206 5.188121 4.585721 4.419880 4.745972 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326837 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432073392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887987270 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2614 485. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3234 486. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000215 -0.000003018 -0.000001880 2 9 -0.000000430 -0.000001655 -0.000000963 3 9 0.000002187 0.000002580 0.000001234 4 8 0.000000636 0.000000758 0.000000254 5 7 -0.000001974 0.000000961 0.000000616 6 7 -0.000002071 0.000001373 0.000001383 7 7 -0.000003017 0.000002131 0.000001638 8 7 0.000000314 -0.000000854 -0.000000583 9 7 0.000000115 0.000002065 0.000001239 10 6 -0.000002764 0.000002187 0.000002116 11 6 -0.000002497 0.000001184 0.000001191 12 6 -0.000001490 -0.000000539 -0.000000069 13 6 0.000000203 -0.000000120 -0.000000195 14 6 0.000000759 -0.000001336 -0.000000913 15 6 0.000002309 -0.000001093 -0.000001050 16 6 0.000000374 -0.000001702 -0.000001140 17 6 -0.000000371 -0.000002493 -0.000001623 18 6 0.000000094 -0.000001431 -0.000000819 19 6 0.000000253 0.000001405 0.000001013 20 6 0.000000037 -0.000000627 -0.000000363 21 6 -0.000000697 -0.000000990 -0.000000652 22 6 -0.000000568 -0.000000348 -0.000000111 23 6 -0.000000060 0.000000822 0.000000482 24 6 0.000000778 0.000001140 0.000000504 25 6 0.000000770 0.000000424 0.000000168 26 6 0.000000458 0.000000165 0.000000027 27 6 0.000001257 0.000001232 0.000000514 28 6 0.000001304 0.000001544 0.000000891 29 6 0.000001167 0.000000826 0.000000264 30 6 0.000000506 -0.000000280 -0.000000269 31 6 0.000000005 -0.000000578 -0.000000300 32 1 -0.000002970 0.000003098 0.000002454 33 1 -0.000002258 0.000000669 0.000000887 34 1 0.000000578 0.000000378 0.000000316 35 1 0.000000337 -0.000001983 -0.000001345 36 1 -0.000000648 -0.000003134 -0.000001834 37 1 -0.000001289 -0.000001822 -0.000000947 38 1 -0.000001207 -0.000000610 -0.000000186 39 1 0.000001396 0.000001952 0.000001030 40 1 0.000001331 0.000000716 0.000000235 41 1 0.000001435 0.000001833 0.000000904 42 1 0.000001343 0.000001083 0.000000477 43 1 0.000000122 -0.000000870 -0.000000576 44 1 -0.000001866 -0.000001024 -0.000000413 45 1 -0.000001715 -0.000000567 -0.000000068 46 1 0.000002716 -0.000000457 -0.000000749 47 1 0.000002724 -0.000001992 -0.000001714 48 1 0.000002601 -0.000001004 -0.000001076 ------------------------------------------------------------------- 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 0.000000198 RMS 0.000000046 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= -3.46D-11 DEPred=-9.15D-12 R= 3.78D+00 Trust test= 3.78D+00 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00230 0.00292 0.00339 0.00473 0.00684 Eigenvalues --- 0.00874 0.00964 0.01479 0.01580 0.01655 Eigenvalues --- 0.01809 0.01900 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02157 0.02171 0.02181 0.02192 Eigenvalues --- 0.02197 0.02206 0.02216 0.02225 0.02233 Eigenvalues --- 0.02238 0.02241 0.02269 0.02290 0.02440 Eigenvalues --- 0.02487 0.02556 0.03142 0.03537 0.04692 Eigenvalues --- 0.04759 0.04896 0.05262 0.05450 0.05553 Eigenvalues --- 0.05634 0.06047 0.06326 0.06732 0.07186 Eigenvalues --- 0.07285 0.08462 0.08499 0.09358 0.12751 Eigenvalues --- 0.14993 0.15716 0.15726 0.15905 0.15980 Eigenvalues --- 0.15998 0.16000 0.16003 0.16005 0.16012 Eigenvalues --- 0.16020 0.16101 0.16148 0.16934 0.18541 Eigenvalues --- 0.19269 0.20556 0.21111 0.22014 0.22165 Eigenvalues --- 0.22686 0.22952 0.23404 0.23670 0.23965 Eigenvalues --- 0.24253 0.24713 0.24957 0.24974 0.25005 Eigenvalues --- 0.25178 0.25417 0.25802 0.25924 0.26762 Eigenvalues --- 0.28069 0.29472 0.29778 0.30151 0.30549 Eigenvalues --- 0.31804 0.33505 0.34392 0.34469 0.34588 Eigenvalues --- 0.34613 0.34812 0.34887 0.34981 0.35289 Eigenvalues --- 0.35361 0.35392 0.35414 0.35430 0.35458 Eigenvalues --- 0.35656 0.35913 0.35984 0.36555 0.37142 Eigenvalues --- 0.40737 0.41407 0.42225 0.42305 0.42672 Eigenvalues --- 0.43044 0.43741 0.45375 0.46190 0.46452 Eigenvalues --- 0.46812 0.46964 0.47139 0.47353 0.47733 Eigenvalues --- 0.47917 0.48316 0.49528 0.51581 0.52304 Eigenvalues --- 0.52619 0.54199 0.54796 0.56140 0.59450 Eigenvalues --- 0.63898 0.67412 1.25770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-3.11564821D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30047065D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 -0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 -0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 -0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 -0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 -0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 -0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 -0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06149 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55339 0.00000 0.00000 0.00002 0.00002 -1.55337 D15 2.59039 0.00000 0.00000 0.00002 0.00002 2.59041 D16 0.54156 0.00000 0.00000 0.00002 0.00002 0.54158 D17 1.48098 0.00000 0.00000 0.00002 0.00002 1.48100 D18 -0.65842 0.00000 0.00000 0.00002 0.00002 -0.65840 D19 -2.70725 0.00000 0.00000 0.00002 0.00002 -2.70723 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00001 0.00001 0.94595 D31 3.06814 0.00000 0.00000 0.00001 0.00001 3.06815 D32 -1.10195 0.00000 0.00000 0.00001 0.00001 -1.10194 D33 3.06660 0.00000 0.00000 0.00001 0.00001 3.06661 D34 -1.09438 0.00000 0.00000 0.00001 0.00001 -1.09437 D35 1.01871 0.00000 0.00000 0.00001 0.00001 1.01872 D36 -1.11842 -0.00000 0.00000 0.00001 0.00001 -1.11841 D37 1.00379 0.00000 0.00000 0.00001 0.00001 1.00380 D38 3.11688 -0.00000 0.00000 0.00001 0.00001 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 -0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28468 D75 -0.29983 -0.00000 0.00000 -0.00002 -0.00002 -0.29985 D76 2.84391 -0.00000 0.00000 -0.00002 -0.00002 2.84389 D77 3.13310 0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.032130D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995281 7.984997 6.707001 2 9 0 -2.013256 10.796951 2.824106 3 9 0 2.465011 9.474916 0.055343 4 8 0 1.049351 8.394185 4.508636 5 7 0 1.082625 11.161262 5.094712 6 7 0 2.109828 10.877154 5.921972 7 7 0 2.698280 12.493234 4.451688 8 7 0 -0.529509 7.361451 6.476906 9 7 0 3.814717 4.262525 11.911968 10 6 0 3.050876 11.702733 5.498299 11 6 0 1.451393 12.117215 4.223886 12 6 0 -0.144339 10.404383 5.144986 13 6 0 -0.083826 9.167760 4.205479 14 6 0 -1.387557 8.322381 4.373125 15 6 0 -1.376789 7.100102 3.447924 16 6 0 -1.519749 7.874606 5.800606 17 6 0 -2.201344 7.297041 8.062451 18 6 0 -0.888212 7.035641 7.764945 19 6 0 3.015734 4.734954 11.210632 20 6 0 0.111599 6.450095 8.664308 21 6 0 -0.089908 6.416700 10.052587 22 6 0 0.857144 5.851899 10.892022 23 6 0 2.034201 5.314797 10.349164 24 6 0 2.251412 5.349794 8.964340 25 6 0 1.294766 5.913911 8.134130 26 6 0 0.063576 9.644275 2.769434 27 6 0 1.204425 9.322829 2.034227 28 6 0 1.351662 9.799487 0.739534 29 6 0 0.395586 10.598722 0.128780 30 6 0 -0.747995 10.925731 0.851696 31 6 0 -0.893003 10.448032 2.145214 32 1 0 4.024823 11.739416 5.967460 33 1 0 0.788519 12.504032 3.463094 34 1 0 0.848974 7.941033 5.352921 35 1 0 -2.242247 8.957261 4.125855 36 1 0 -2.739487 7.104885 8.980152 37 1 0 -0.985579 6.851404 10.484968 38 1 0 0.697391 5.831421 11.965106 39 1 0 3.163159 4.933111 8.548625 40 1 0 1.454049 5.936094 7.061423 41 1 0 1.973110 8.705237 2.482058 42 1 0 0.544978 10.954417 -0.884947 43 1 0 -1.528242 11.547345 0.425291 44 1 0 -0.975348 11.056830 4.874953 45 1 0 -0.275453 10.079370 6.178279 46 1 0 -0.498773 6.482913 3.651684 47 1 0 -2.274099 6.495431 3.601926 48 1 0 -1.346553 7.413051 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893703 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621612 4.241520 4.796238 0.000000 5 N 5.414559 3.856534 5.490900 2.828658 0.000000 6 N 5.919711 5.157813 6.042331 3.047501 1.349156 7 N 7.604425 5.265451 5.337837 4.418644 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352930 9 N 9.344760 12.619557 13.021915 8.917801 10.076302 10 C 7.199899 5.798033 5.910345 3.991495 2.080886 11 C 6.558506 3.963115 5.038444 3.755486 1.344683 12 C 4.052307 3.005569 5.794574 2.422960 1.442510 13 C 4.016604 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900327 2.441730 3.831675 15 C 3.744882 3.802753 5.648785 2.947188 5.025300 16 C 1.735204 4.200381 7.172681 2.922229 4.251205 17 C 1.714895 6.302778 9.520073 4.939670 5.875724 18 C 2.541705 6.310710 8.753978 4.025337 5.294817 19 C 8.183995 11.505319 12.133055 7.885010 9.079583 20 C 3.979910 7.584071 9.423501 4.682785 5.989992 21 C 4.700392 8.668148 10.762211 5.995310 6.961768 22 C 6.075005 9.888579 11.538852 6.873701 7.864412 23 C 6.759513 10.151967 11.111028 6.675652 7.918075 24 C 6.290284 9.249940 9.820005 5.528704 7.079071 25 C 4.972987 7.936211 8.906011 4.399567 6.067763 26 C 5.254926 2.375896 3.627928 2.357818 2.957470 27 C 6.423562 3.626350 2.351210 2.647476 3.572287 28 C 7.602562 4.082040 1.346480 4.033906 4.571037 29 C 7.848728 3.620304 2.356024 4.946770 5.044696 30 C 6.926962 2.346885 3.614200 4.797123 4.627075 31 C 5.594285 1.355584 4.073177 3.684670 3.620958 32 H 7.995277 6.872213 6.520284 4.708734 3.122896 33 H 6.727686 3.342511 4.857874 4.248769 2.133473 34 H 4.075999 4.769018 5.747060 0.978935 3.239003 35 H 2.859139 2.265269 6.244622 3.361279 4.105007 36 H 2.450968 7.214961 10.599815 6.001004 6.794070 37 H 4.426846 8.678264 11.294532 6.499050 7.204665 38 H 6.776532 10.749976 12.579428 7.892438 8.703903 39 H 7.115614 9.692781 9.656668 5.724397 7.419433 40 H 4.911228 7.321543 7.913942 3.566891 5.595381 41 H 6.561539 4.514795 2.592937 2.248800 3.694723 42 H 8.887551 4.508484 2.599922 5.991654 6.007343 43 H 7.369017 2.559813 4.514188 5.767159 5.363691 44 H 4.107638 2.313172 6.129205 3.365007 2.072306 45 H 3.473242 3.845173 6.735418 2.717106 2.046701 46 H 4.221821 4.646447 5.538030 2.604615 5.144910 47 H 3.518580 4.379054 6.626820 3.933537 5.938517 48 H 4.646180 3.474807 4.927622 3.338423 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431052 6.391817 0.000000 9 N 9.085153 11.164532 7.616793 0.000000 10 C 1.321610 1.358165 5.711704 9.852679 0.000000 11 C 2.203357 1.322123 5.622932 11.242243 2.086688 12 C 2.430739 3.595058 3.343920 9.959346 3.466979 13 C 3.268102 4.342754 2.936114 9.932267 4.233655 14 C 4.599728 5.839200 2.466886 10.018994 5.691440 15 C 5.704694 6.833711 3.156092 10.326840 6.707643 16 C 4.712096 6.398677 1.304333 8.879887 5.969637 17 C 5.998755 8.002771 2.305024 7.760158 7.319209 18 C 5.209800 7.322972 1.376178 6.856056 6.514280 19 C 8.155808 10.294417 6.471120 1.163372 9.010102 20 C 5.577829 7.807472 2.454856 5.389419 6.800969 21 C 6.465018 8.721716 3.724419 4.831549 7.651680 22 C 7.178008 9.432657 4.867731 3.509080 8.254512 23 C 7.109540 9.314032 5.075016 2.592271 8.085187 24 C 6.310924 8.461233 4.238823 3.509214 7.280963 25 C 5.494701 7.669271 2.858276 4.832110 6.598635 26 C 3.955457 4.229446 4.394131 11.252565 4.539595 27 C 4.283718 4.257604 5.156639 11.401318 4.590547 28 C 5.347321 4.780140 6.511548 12.710148 5.399585 29 C 6.047911 5.251582 7.185710 13.808742 6.091071 30 C 5.820413 5.224348 6.662943 13.694752 6.051948 31 C 4.844073 4.732862 5.331291 12.482492 5.326503 32 H 2.100660 2.150703 6.337828 9.554330 1.081679 33 H 3.230893 2.150493 6.104621 12.184571 3.146808 34 H 3.245670 4.995467 1.870688 8.083820 4.361181 35 H 5.084544 6.084249 3.317759 10.924785 6.118691 36 H 6.862823 8.894415 3.349041 7.722185 8.172626 37 H 6.827088 9.044420 4.066043 5.637505 8.043334 38 H 7.998367 10.238885 5.828089 3.490270 9.046038 39 H 6.583346 8.611415 4.881050 3.490887 7.425960 40 H 5.112971 7.166235 2.511534 5.648129 6.184444 41 H 4.070494 4.330617 4.901802 10.585480 4.386830 42 H 6.984903 5.956873 8.262010 14.806540 6.898212 43 H 6.625573 5.913550 7.425714 14.613677 6.835780 44 H 3.262950 3.967109 4.052265 10.891596 4.125074 45 H 2.528185 4.201303 2.746054 9.134570 3.763263 46 H 5.591812 6.854569 2.958826 9.579593 6.576969 47 H 6.618227 7.837110 3.472621 10.541174 7.685544 48 H 6.028578 6.809861 4.157300 11.270441 6.879822 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953195 2.505703 1.501892 2.481009 17 C 7.163180 4.732699 4.781182 3.914677 4.691752 18 C 6.620819 4.331969 4.226436 3.661897 4.345059 19 C 10.283946 8.883724 8.850379 8.888763 9.227558 20 C 7.323158 5.299767 5.225424 4.916013 5.463376 21 C 8.297302 6.323695 6.461968 6.129584 6.763481 22 C 9.169043 7.399763 7.522646 7.323795 7.871662 23 C 9.172327 7.598249 7.554881 7.514455 7.902486 24 C 8.301200 6.773180 6.532761 6.569447 6.830687 25 C 7.334542 5.583040 5.284160 5.209678 5.523114 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558678 3.558897 2.529422 3.631764 3.688051 28 C 4.185990 4.691687 3.804271 4.784156 4.697499 29 C 4.493378 5.048922 4.347064 5.135737 5.137934 30 C 4.198644 4.366754 3.844404 4.425712 4.665963 31 C 3.550105 3.092093 2.557060 3.118744 3.624878 32 H 3.131345 4.454289 5.157421 6.596355 7.553060 33 H 1.080664 2.847369 3.527440 4.801007 5.821619 34 H 4.367851 2.664208 1.921353 2.471336 3.047983 35 H 4.861882 2.744815 2.170122 1.093028 2.158158 36 H 8.081398 5.685946 5.839990 4.953252 5.697589 37 H 8.536318 6.468906 6.753564 6.299204 7.052296 38 H 10.000310 8.254364 8.482527 8.257728 8.857436 39 H 8.558320 7.242866 6.880267 7.044925 7.164086 40 H 6.801315 5.117928 4.578771 4.582144 4.735603 41 H 3.866232 3.802877 2.723067 3.875151 3.838121 42 H 5.317317 6.094078 5.431388 6.189477 6.109231 43 H 4.861307 5.049463 4.694528 5.099567 5.379333 44 H 2.727155 1.090495 2.193534 2.810508 4.225312 45 H 3.309752 1.091109 2.181672 2.753610 4.188534 46 H 5.989651 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233532 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032128 2.500736 3.716767 1.403224 22 C 5.971891 4.410131 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451130 2.424764 25 C 4.148633 3.760448 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201495 6.704822 27 C 4.868684 7.214053 6.515480 10.418054 7.307862 28 C 6.128998 8.515351 7.874787 11.750001 8.692424 29 C 6.577152 8.977098 8.523773 12.808450 9.494578 30 C 5.864868 8.202109 7.933818 12.641160 9.044729 31 C 4.514114 6.830388 6.574634 11.406108 7.713062 32 H 6.760686 7.930249 7.035223 8.807475 7.110783 33 H 5.676588 7.563473 7.156860 11.195687 8.010057 34 H 2.411573 4.130463 3.107316 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824471 2.746864 2.727993 4.584371 2.163250 38 H 6.862316 5.077541 4.648186 2.673236 3.408985 39 H 6.175243 5.882382 4.631241 2.673440 3.409785 40 H 3.767089 4.026925 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235672 9.645631 6.838940 42 H 7.644930 10.048612 9.603721 13.823508 10.567167 43 H 6.510230 8.766092 8.639192 13.541787 9.826111 44 H 3.358535 5.079293 4.952737 9.799780 6.063223 45 H 2.559667 3.873050 3.486728 8.044830 4.416084 46 H 2.756278 4.797543 4.168463 8.517324 5.049756 47 H 2.702843 4.532566 4.420773 9.432604 5.596546 48 H 3.435154 5.726782 5.396694 10.188777 6.502491 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967754 8.999350 8.948746 7.848953 6.649166 27 C 8.626411 9.519900 9.267742 8.056529 6.988397 28 C 10.012708 10.904173 10.626537 9.394507 8.353501 29 C 10.779933 11.772542 11.621583 10.443298 9.318884 30 C 10.267464 11.363466 11.376515 10.290895 9.073315 31 C 8.911966 10.034645 10.110560 9.076336 7.823791 32 H 7.870869 8.303515 8.027307 7.276920 6.788533 33 H 9.013804 9.972189 10.032686 9.142587 8.093488 34 H 5.029110 5.919982 5.767524 4.660870 3.470314 35 H 6.798027 8.064150 8.383623 7.524476 6.151318 36 H 2.940065 4.261570 5.278893 5.290527 4.290615 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173515 8.950665 8.566806 7.304549 6.340155 42 H 11.858482 12.838619 12.658134 11.460025 10.359181 43 H 11.003506 12.152392 12.248222 11.207623 9.956463 44 H 7.008759 8.164217 8.485005 7.726923 6.498097 45 H 5.334777 6.432236 6.740323 6.042854 4.862303 46 H 6.414289 7.393184 7.255115 6.088661 4.861365 47 H 6.810867 7.960171 8.092007 7.109728 5.797917 48 H 7.817832 8.910149 8.888494 7.763999 6.487885 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505313 5.409701 6.183875 6.968696 7.043643 33 H 3.030664 3.512078 3.879365 3.860345 3.416330 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102167 36 H 7.271773 8.289728 9.586770 10.019101 9.199821 37 H 8.272262 9.072986 10.446404 11.099578 10.462146 38 H 9.974967 10.538946 11.924223 12.763889 12.310524 39 H 8.074746 8.095903 9.377901 10.519144 10.509582 40 H 5.839965 6.066712 7.409627 8.421520 8.264755 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740052 3.978428 4.908928 4.961399 4.031807 45 H 3.453183 4.464926 5.683817 6.108720 5.414065 46 H 3.329987 3.685400 4.785854 5.490958 5.257440 47 H 4.009113 4.748893 5.679456 6.002246 5.433260 48 H 2.665062 3.207689 3.966856 4.283291 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360994 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989127 4.939237 0.000000 35 H 2.822375 7.099864 4.712153 3.477652 0.000000 36 H 7.829593 8.735622 8.487376 5.170398 5.219459 37 H 9.082720 8.330946 9.187292 5.557948 6.815583 38 H 10.966893 9.052512 10.808157 6.942222 8.936790 39 H 9.373925 7.330121 9.424457 4.961408 8.060589 40 H 7.073568 6.440822 7.518558 2.702754 5.604250 41 H 3.371261 5.056066 4.098358 3.176403 4.531536 42 H 3.392062 7.725349 4.622346 6.934255 6.071687 43 H 2.137792 7.847870 3.938386 6.552724 4.573020 44 H 2.798016 5.163449 2.683089 3.642087 2.564054 45 H 4.096693 4.614388 3.792525 2.553046 3.056117 46 H 4.259935 7.311400 6.160079 2.614717 3.063811 47 H 4.433113 8.530625 6.745531 3.861261 2.517165 48 H 3.079326 7.764578 5.621801 3.716568 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324848 0.000000 38 H 4.726922 2.462430 0.000000 39 H 6.304288 4.964000 4.308053 0.000000 40 H 4.757451 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731385 9.990719 7.242125 5.376631 42 H 11.087235 12.184099 13.834456 11.493619 9.442181 43 H 9.715360 11.115010 13.068763 11.478061 9.187952 44 H 5.965125 7.011275 8.965111 8.253668 6.074912 45 H 4.771742 5.428776 7.244230 6.627713 4.575791 46 H 5.813796 6.860505 8.424265 6.308063 3.967221 47 H 5.432618 7.011652 8.900194 7.514948 5.116647 48 H 6.732038 8.111480 9.907128 8.017528 5.634201 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958047 4.510631 0.000000 45 H 4.539419 7.164354 6.068056 1.773115 0.000000 46 H 3.523770 6.454827 6.092446 4.758595 4.400916 47 H 4.916923 6.925444 6.014079 4.910571 4.845287 48 H 3.563211 5.188128 4.585724 4.419877 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431946468 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887860165 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000015 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 4. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2919 2756. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 4. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1393 610. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000287 -0.000003010 -0.000001861 2 9 -0.000000523 -0.000001618 -0.000000964 3 9 0.000002124 0.000002572 0.000001275 4 8 0.000000651 0.000000738 0.000000383 5 7 -0.000002100 0.000000636 0.000000895 6 7 -0.000002356 0.000001535 0.000001196 7 7 -0.000002712 0.000002258 0.000001864 8 7 0.000000384 -0.000000861 -0.000000659 9 7 0.000000098 0.000002078 0.000001230 10 6 -0.000002738 0.000002267 0.000001923 11 6 -0.000002430 0.000000950 0.000001113 12 6 -0.000001361 -0.000000281 0.000000024 13 6 0.000000029 -0.000000149 -0.000000136 14 6 0.000000779 -0.000001275 -0.000000993 15 6 0.000002287 -0.000001192 -0.000001145 16 6 0.000000502 -0.000001689 -0.000001022 17 6 -0.000000330 -0.000002558 -0.000001518 18 6 0.000000066 -0.000001351 -0.000000924 19 6 0.000000325 0.000001357 0.000001091 20 6 0.000000027 -0.000000650 -0.000000465 21 6 -0.000000688 -0.000001028 -0.000000542 22 6 -0.000000822 -0.000000268 -0.000000055 23 6 0.000000082 0.000000769 0.000000378 24 6 0.000000827 0.000001164 0.000000472 25 6 0.000000729 0.000000486 0.000000150 26 6 0.000000529 0.000000126 0.000000016 27 6 0.000001122 0.000001214 0.000000652 28 6 0.000001463 0.000001554 0.000000703 29 6 0.000001109 0.000000807 0.000000321 30 6 0.000000404 -0.000000269 -0.000000194 31 6 0.000000190 -0.000000564 -0.000000416 32 1 -0.000003011 0.000003087 0.000002452 33 1 -0.000002329 0.000000695 0.000000766 34 1 0.000000569 0.000000464 0.000000167 35 1 0.000000350 -0.000002019 -0.000001321 36 1 -0.000000726 -0.000003118 -0.000001870 37 1 -0.000001285 -0.000001875 -0.000000940 38 1 -0.000001216 -0.000000644 -0.000000160 39 1 0.000001428 0.000001985 0.000001024 40 1 0.000001365 0.000000739 0.000000258 41 1 0.000001465 0.000001814 0.000000911 42 1 0.000001356 0.000001081 0.000000453 43 1 0.000000147 -0.000000873 -0.000000577 44 1 -0.000001839 -0.000001036 -0.000000316 45 1 -0.000001709 -0.000000642 -0.000000144 46 1 0.000002720 -0.000000449 -0.000000736 47 1 0.000002736 -0.000001957 -0.000001693 48 1 0.000002600 -0.000001001 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003118 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 0.000000219 RMS 0.000000043 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= 5.37D-11 DEPred=-1.03D-11 R=-5.20D+00 Trust test=-5.20D+00 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00204 0.00280 0.00324 0.00435 0.00783 Eigenvalues --- 0.00865 0.00961 0.01462 0.01589 0.01655 Eigenvalues --- 0.01810 0.01899 0.02046 0.02064 0.02125 Eigenvalues --- 0.02137 0.02157 0.02170 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02233 Eigenvalues --- 0.02237 0.02242 0.02268 0.02290 0.02443 Eigenvalues --- 0.02484 0.02538 0.03148 0.03537 0.04688 Eigenvalues --- 0.04764 0.04892 0.05267 0.05479 0.05558 Eigenvalues --- 0.05634 0.06059 0.06289 0.06755 0.07198 Eigenvalues --- 0.07349 0.08462 0.08506 0.09366 0.12773 Eigenvalues --- 0.15204 0.15711 0.15749 0.15920 0.15982 Eigenvalues --- 0.15998 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16021 0.16105 0.16151 0.16983 0.18563 Eigenvalues --- 0.19352 0.20524 0.21154 0.22017 0.22112 Eigenvalues --- 0.22626 0.22944 0.23431 0.23663 0.23982 Eigenvalues --- 0.24247 0.24718 0.24950 0.24977 0.25006 Eigenvalues --- 0.25183 0.25405 0.25800 0.25940 0.26856 Eigenvalues --- 0.28183 0.29488 0.29794 0.30155 0.30567 Eigenvalues --- 0.31857 0.33506 0.34395 0.34468 0.34592 Eigenvalues --- 0.34610 0.34817 0.34897 0.34985 0.35289 Eigenvalues --- 0.35361 0.35392 0.35410 0.35431 0.35459 Eigenvalues --- 0.35657 0.35913 0.35990 0.36556 0.37149 Eigenvalues --- 0.41039 0.41410 0.42187 0.42317 0.42670 Eigenvalues --- 0.43185 0.43807 0.45374 0.46137 0.46462 Eigenvalues --- 0.46816 0.46965 0.47133 0.47386 0.47739 Eigenvalues --- 0.47926 0.48382 0.49508 0.51699 0.52365 Eigenvalues --- 0.52600 0.54210 0.54724 0.56144 0.59472 Eigenvalues --- 0.64121 0.67490 1.25848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-4.09590867D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03792700D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 -0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 -0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 -0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 -0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11266 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 -0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 -0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 -0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00001 -0.00001 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09593 0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55337 -0.00000 0.00000 -0.00003 -0.00003 -1.55340 D15 2.59041 -0.00000 0.00000 -0.00003 -0.00003 2.59038 D16 0.54158 -0.00000 0.00000 -0.00003 -0.00003 0.54155 D17 1.48100 -0.00000 0.00000 -0.00003 -0.00003 1.48097 D18 -0.65840 -0.00000 0.00000 -0.00003 -0.00003 -0.65843 D19 -2.70723 -0.00000 0.00000 -0.00003 -0.00003 -2.70726 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00001 0.00001 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00002 -0.00002 0.94593 D31 3.06815 -0.00000 0.00000 -0.00002 -0.00002 3.06814 D32 -1.10194 -0.00000 0.00000 -0.00002 -0.00002 -1.10196 D33 3.06661 -0.00000 0.00000 -0.00001 -0.00001 3.06660 D34 -1.09437 -0.00000 0.00000 -0.00001 -0.00001 -1.09438 D35 1.01872 -0.00000 0.00000 -0.00001 -0.00001 1.01871 D36 -1.11841 -0.00000 0.00000 -0.00001 -0.00001 -1.11842 D37 1.00380 0.00000 0.00000 -0.00001 -0.00001 1.00378 D38 3.11689 0.00000 0.00000 -0.00001 -0.00001 3.11688 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00001 0.00001 -0.03433 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00001 0.00001 2.04067 D51 -1.06194 -0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00001 0.00001 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00002 0.00002 2.33834 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00002 0.00002 -1.81009 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00002 0.00002 0.27575 D68 -2.86785 -0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 -0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00003 0.00003 2.85480 D74 -0.28468 0.00000 0.00000 0.00003 0.00003 -0.28465 D75 -0.29985 0.00000 0.00000 0.00003 0.00003 -0.29982 D76 2.84389 0.00000 0.00000 0.00003 0.00003 2.84392 D77 3.13309 -0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02811 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03254 D103 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.962465D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995288 7.984982 6.706996 2 9 0 -2.013256 10.796969 2.824110 3 9 0 2.464982 9.474889 0.055322 4 8 0 1.049346 8.394190 4.508631 5 7 0 1.082640 11.161251 5.094719 6 7 0 2.109821 10.877145 5.922008 7 7 0 2.698328 12.493187 4.451704 8 7 0 -0.529508 7.361463 6.476907 9 7 0 3.814730 4.262558 11.911973 10 6 0 3.050890 11.702703 5.498339 11 6 0 1.451442 12.117180 4.223881 12 6 0 -0.144335 10.404390 5.144984 13 6 0 -0.083831 9.167767 4.205476 14 6 0 -1.387563 8.322392 4.373126 15 6 0 -1.376802 7.100113 3.447922 16 6 0 -1.519751 7.874613 5.800606 17 6 0 -2.201350 7.297024 8.062444 18 6 0 -0.888214 7.035640 7.764942 19 6 0 3.015745 4.734980 11.210635 20 6 0 0.111600 6.450100 8.664306 21 6 0 -0.089931 6.416658 10.052580 22 6 0 0.857124 5.851864 10.892017 23 6 0 2.034209 5.314816 10.349165 24 6 0 2.251444 5.349860 8.964347 25 6 0 1.294794 5.913969 8.134135 26 6 0 0.063568 9.644278 2.769429 27 6 0 1.204409 9.322821 2.034216 28 6 0 1.351641 9.799473 0.739520 29 6 0 0.395567 10.598713 0.128769 30 6 0 -0.748006 10.925734 0.851692 31 6 0 -0.893009 10.448041 2.145212 32 1 0 4.024827 11.739381 5.967521 33 1 0 0.788591 12.503991 3.463066 34 1 0 0.848971 7.941042 5.352917 35 1 0 -2.242252 8.957274 4.125860 36 1 0 -2.739497 7.104857 8.980141 37 1 0 -0.985624 6.851319 10.484958 38 1 0 0.697351 5.831350 11.965098 39 1 0 3.163212 4.933219 8.548635 40 1 0 1.454096 5.936186 7.061432 41 1 0 1.973091 8.705223 2.482044 42 1 0 0.544955 10.954403 -0.884960 43 1 0 -1.528252 11.547353 0.425289 44 1 0 -0.975335 11.056848 4.874950 45 1 0 -0.275457 10.079376 6.178275 46 1 0 -0.498786 6.482922 3.651678 47 1 0 -2.274113 6.495445 3.601929 48 1 0 -1.346570 7.413063 2.401009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893717 0.000000 3 F 8.733793 5.428508 0.000000 4 O 4.621616 4.241520 4.796237 0.000000 5 N 5.414575 3.856545 5.490919 2.828645 0.000000 6 N 5.919709 5.157825 6.042388 3.047508 1.349156 7 N 7.604442 5.265477 5.337859 4.418615 2.190427 8 N 2.553779 5.229448 7.393936 2.726429 4.352913 9 N 9.344762 12.619556 13.021919 8.917803 10.076271 10 C 7.199901 5.798054 5.910403 3.991485 2.080886 11 C 6.558531 3.963137 5.038437 3.755452 1.344684 12 C 4.052327 3.005568 5.794581 2.422958 1.442509 13 C 4.016611 2.878394 4.880016 1.405139 2.474951 14 C 2.854046 2.985712 5.900321 2.441730 3.831673 15 C 3.744870 3.802756 5.648770 2.947191 5.025299 16 C 1.735204 4.200386 7.172675 2.922229 4.251201 17 C 1.714895 6.302788 9.520071 4.939675 5.875733 18 C 2.541705 6.310716 8.753976 4.025340 5.294811 19 C 8.183996 11.505319 12.133057 7.885011 9.079553 20 C 3.979910 7.584074 9.423501 4.682787 5.989976 21 C 4.700391 8.668165 10.762227 5.995328 6.961787 22 C 6.075004 9.888592 11.538868 6.873717 7.864420 23 C 6.759514 10.151967 11.111030 6.675653 7.918049 24 C 6.290286 9.249928 9.819989 5.528688 7.079010 25 C 4.972990 7.936199 8.905992 4.399548 6.067703 26 C 5.254931 2.375896 3.627928 2.357817 2.957479 27 C 6.423562 3.626350 2.351210 2.647476 3.572300 28 C 7.602562 4.082040 1.346480 4.033906 4.571056 29 C 7.848730 3.620304 2.356024 4.946770 5.044717 30 C 6.926968 2.346885 3.614200 4.797123 4.627095 31 C 5.594293 1.355584 4.073177 3.684670 3.620973 32 H 7.995271 6.872236 6.520363 4.708731 3.122896 33 H 6.727724 3.342534 4.857825 4.248725 2.133473 34 H 4.076002 4.769017 5.747059 0.978934 3.238983 35 H 2.859140 2.265275 6.244618 3.361279 4.105010 36 H 2.450966 7.214972 10.599813 6.001010 6.794083 37 H 4.426843 8.678294 11.294561 6.499080 7.204715 38 H 6.776529 10.749997 12.579454 7.892462 8.703930 39 H 7.115618 9.692759 9.656638 5.724367 7.419346 40 H 4.911234 7.321519 7.913905 3.566848 5.595287 41 H 6.561537 4.514795 2.592937 2.248799 3.694731 42 H 8.887552 4.508484 2.599922 5.991654 6.007366 43 H 7.369025 2.559814 4.514188 5.767159 5.363711 44 H 4.107672 2.313171 6.129207 3.365007 2.072308 45 H 3.473257 3.845167 6.735426 2.717107 2.046699 46 H 4.221810 4.646449 5.538011 2.604617 5.144904 47 H 3.518559 4.379059 6.626804 3.933538 5.938515 48 H 4.646169 3.474809 4.927606 3.338427 5.215941 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431026 6.391789 0.000000 9 N 9.085107 11.164462 7.616795 0.000000 10 C 1.321610 1.358164 5.711673 9.852609 0.000000 11 C 2.203357 1.322123 5.622911 11.242196 2.086688 12 C 2.430737 3.595059 3.343917 9.959339 3.466979 13 C 3.268113 4.342748 2.936113 9.932268 4.233659 14 C 4.599727 5.839197 2.466887 10.018998 5.691438 15 C 5.704700 6.833704 3.156098 10.326852 6.707644 16 C 4.712083 6.398669 1.304333 8.879889 5.969623 17 C 5.998744 8.002775 2.305024 7.760159 7.319198 18 C 5.209777 7.322954 1.376178 6.856058 6.514254 19 C 8.155763 10.294352 6.471122 1.163372 9.010034 20 C 5.577797 7.807438 2.454857 5.389420 6.800927 21 C 6.465020 8.721721 3.724423 4.831549 7.651675 22 C 7.178000 9.432647 4.867734 3.509079 8.254494 23 C 7.109497 9.313975 5.075017 2.592271 8.085126 24 C 6.310845 8.461134 4.238821 3.509215 7.280861 25 C 5.494624 7.669180 2.858273 4.832111 6.598540 26 C 3.955485 4.229456 4.394130 11.252566 4.539620 27 C 4.283762 4.257613 5.156636 11.401321 4.590586 28 C 5.347372 4.780164 6.511545 12.710151 5.399637 29 C 6.047958 5.251619 7.185708 13.808744 6.091125 30 C 5.820449 5.224386 6.662942 13.694753 6.051993 31 C 4.844099 4.732888 5.331292 12.482492 5.326535 32 H 2.100660 2.150703 6.337792 9.554241 1.081679 33 H 3.230893 2.150493 6.104606 12.184530 3.146808 34 H 3.245660 4.995432 1.870687 8.083823 4.361157 35 H 5.084544 6.084258 3.317759 10.924786 6.118695 36 H 6.862814 8.894425 3.349042 7.722189 8.172620 37 H 6.827120 9.044465 4.066051 5.637504 8.043366 38 H 7.998379 10.238900 5.828094 3.490269 9.046043 39 H 6.583241 8.611276 4.881046 3.490889 7.425822 40 H 5.112860 7.166105 2.511528 5.648130 6.184313 41 H 4.070539 4.330612 4.901798 10.585484 4.386863 42 H 6.984953 5.956916 8.262007 14.806542 6.898272 43 H 6.625606 5.913594 7.425714 14.613678 6.835825 44 H 3.262945 3.967116 4.052270 10.891592 4.125073 45 H 2.528173 4.201302 2.746047 9.134566 3.763255 46 H 5.591818 6.854552 2.958834 9.579609 6.576965 47 H 6.618228 7.837105 3.472626 10.541187 7.685543 48 H 6.028593 6.809862 4.157306 11.270454 6.879834 11 12 13 14 15 11 C 0.000000 12 C 2.515668 0.000000 13 C 3.325122 1.554211 0.000000 14 C 4.741586 2.544818 1.562844 0.000000 15 C 5.811371 3.913724 2.553596 1.532998 0.000000 16 C 5.414188 2.953199 2.505704 1.501892 2.481009 17 C 7.163195 4.732717 4.781189 3.914677 4.691744 18 C 6.620812 4.331976 4.226440 3.661898 4.345059 19 C 10.283902 8.883718 8.850380 8.888766 9.227569 20 C 7.323138 5.299768 5.225426 4.916014 5.463380 21 C 8.297320 6.323723 6.461986 6.129590 6.763480 22 C 9.169047 7.399784 7.522661 7.323801 7.871664 23 C 9.172289 7.598245 7.554882 7.514458 7.902496 24 C 8.301123 6.773151 6.532746 6.569446 6.830702 25 C 7.334470 5.583010 5.284143 5.209676 5.523129 26 C 3.186984 2.502850 1.520204 2.534760 3.001299 27 C 3.558666 3.558902 2.529422 3.631759 3.688040 28 C 4.185988 4.691693 3.804272 4.784151 4.697487 29 C 4.493390 5.048927 4.347065 5.135733 5.137924 30 C 4.198663 4.366758 3.844404 4.425711 4.665958 31 C 3.550118 3.092095 2.557061 3.118745 3.624876 32 H 3.131345 4.454288 5.157428 6.596353 7.553064 33 H 1.080664 2.847371 3.527419 4.801003 5.821602 34 H 4.367817 2.664203 1.921352 2.471336 3.047987 35 H 4.861892 2.744816 2.170121 1.093028 2.158159 36 H 8.081420 5.685966 5.839998 4.953251 5.697579 37 H 8.536373 6.468957 6.753596 6.299215 7.052290 38 H 10.000338 8.254398 8.482550 8.257735 8.857435 39 H 8.558209 7.242819 6.880241 7.044921 7.164107 40 H 6.801205 5.117871 4.578736 4.582139 4.735627 41 H 3.866208 3.802882 2.723067 3.875145 3.838109 42 H 5.317332 6.094084 5.431388 6.189473 6.109220 43 H 4.861335 5.049466 4.694528 5.099567 5.379330 44 H 2.727167 1.090495 2.193536 2.810518 4.225320 45 H 3.309756 1.091108 2.181671 2.753604 4.188531 46 H 5.989631 4.211118 2.772594 2.166578 1.092407 47 H 6.772776 4.711351 3.507551 2.172200 1.092936 48 H 5.768921 4.233533 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692691 0.000000 20 C 3.590449 2.535598 1.466745 4.226048 0.000000 21 C 4.716916 3.032124 2.500736 3.716767 1.403224 22 C 5.971893 4.410128 3.771753 2.451243 2.424125 23 C 6.314474 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942899 3.760037 2.451131 2.424765 25 C 4.148632 3.760453 2.481929 3.717061 1.403020 26 C 3.850539 6.217352 5.715421 10.201496 6.704824 27 C 4.868680 7.214054 6.515480 10.418056 7.307863 28 C 6.128994 8.515351 7.874787 11.750003 8.692424 29 C 6.577150 8.977100 8.523774 12.808452 9.494579 30 C 5.864868 8.202115 7.933820 12.641161 9.044731 31 C 4.514116 6.830395 6.574638 11.406108 7.713064 32 H 6.760668 7.930228 7.035188 8.807390 7.110730 33 H 5.676591 7.563500 7.156862 11.195650 8.010045 34 H 2.411572 4.130466 3.107318 7.020442 3.705661 35 H 2.121070 4.272563 4.332322 9.781019 5.694211 36 H 3.491381 1.081063 2.215570 6.611674 2.942315 37 H 4.824477 2.746856 2.727994 4.584370 2.163250 38 H 6.862319 5.077536 4.648187 2.673236 3.408985 39 H 6.175241 5.882387 4.631241 2.673441 3.409786 40 H 3.767088 4.026933 2.681444 4.593204 2.153046 41 H 4.889040 7.109842 6.235670 9.645634 6.838940 42 H 7.644927 10.048614 9.603722 13.823510 10.567167 43 H 6.510232 8.766099 8.639196 13.541787 9.826113 44 H 3.358549 5.079322 4.952752 9.799777 6.063232 45 H 2.559665 3.873066 3.486734 8.044826 4.416086 46 H 2.756278 4.797535 4.168464 8.517339 5.049762 47 H 2.702841 4.532551 4.420770 9.432616 5.596548 48 H 3.435154 5.726775 5.396695 10.188790 6.502496 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403082 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418800 2.793085 2.410826 1.386597 0.000000 26 C 7.967772 8.999365 8.948747 7.848939 6.649150 27 C 8.626428 9.519915 9.267743 8.056514 6.988379 28 C 10.012725 10.904189 10.626539 9.394492 8.353484 29 C 10.779950 11.772557 11.621584 10.443283 9.318868 30 C 10.267481 11.363481 11.376516 10.290881 9.073301 31 C 8.911984 10.034660 10.110561 9.076323 7.823777 32 H 7.870852 8.303484 8.027229 7.276801 6.788425 33 H 9.013829 9.972201 10.032655 9.142518 8.093424 34 H 5.029127 5.919996 5.767526 4.660856 3.470296 35 H 6.798031 8.064154 8.383624 7.524473 6.151314 36 H 2.940059 4.261566 5.278897 5.290535 4.290624 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159207 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173531 8.950680 8.566808 7.304532 6.340135 42 H 11.858499 12.838634 12.658135 11.460011 10.359165 43 H 11.003523 12.152407 12.248223 11.207610 9.956450 44 H 7.008791 8.164242 8.485006 7.726900 6.498075 45 H 5.334807 6.432259 6.740320 6.042827 4.862272 46 H 6.414289 7.393188 7.255128 6.088682 4.861384 47 H 6.810856 7.960165 8.092016 7.109751 5.797940 48 H 7.817833 8.910153 8.888504 7.764014 6.487898 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397743 1.386510 32 H 5.505345 5.409751 6.183943 6.968764 7.043696 33 H 3.030635 3.512031 3.879323 3.860322 3.416328 34 H 3.192535 3.612399 4.998987 5.878818 5.632028 35 H 2.762007 4.048218 5.009258 5.062524 4.102168 36 H 7.271779 8.289730 9.586772 10.019103 9.199826 37 H 8.272292 9.073016 10.446434 11.099608 10.462176 38 H 9.974990 10.538970 11.924248 12.763914 12.310548 39 H 8.074720 8.095874 9.377872 10.519117 10.509557 40 H 5.839932 6.066675 7.409592 8.421488 8.264727 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383432 2.165392 1.084902 44 H 2.740053 3.978429 4.908929 4.961400 4.031807 45 H 3.453184 4.464931 5.683824 6.108724 5.414066 46 H 3.329982 3.685388 4.785839 5.490946 5.257434 47 H 4.009110 4.748883 5.679444 6.002236 5.433255 48 H 2.665060 3.207679 3.966843 4.283279 3.885552 31 32 33 34 35 31 C 0.000000 32 H 6.361030 0.000000 33 H 2.965037 4.162949 0.000000 34 H 4.428194 4.989106 4.939199 0.000000 35 H 2.822377 7.099867 4.712166 3.477651 0.000000 36 H 7.829600 8.735603 8.487412 5.170402 5.219458 37 H 9.082750 8.330967 9.187356 5.557975 6.815592 38 H 10.966916 9.052505 10.808192 6.942242 8.936796 39 H 9.373900 7.329964 9.424353 4.961383 8.060583 40 H 7.073539 6.440681 7.518457 2.702711 5.604244 41 H 3.371261 5.056113 4.098302 3.176402 4.531532 42 H 3.392062 7.725425 4.622327 6.934254 6.071685 43 H 2.137792 7.847922 3.938401 6.552723 4.573022 44 H 2.798015 5.163447 2.683109 3.642086 2.564064 45 H 4.096691 4.614377 3.792534 2.553043 3.056109 46 H 4.259932 7.311400 6.160048 2.614723 3.063811 47 H 4.433113 8.530623 6.745522 3.861264 2.517165 48 H 3.079325 7.764595 5.621781 3.716574 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324829 0.000000 38 H 4.726914 2.462429 0.000000 39 H 6.304299 4.963999 4.308053 0.000000 40 H 4.757464 4.302352 4.962821 2.477658 0.000000 41 H 8.185042 8.731414 9.990744 7.242094 5.376590 42 H 11.087237 12.184129 13.834481 11.493591 9.442149 43 H 9.715367 11.115040 13.068786 11.478037 9.187926 44 H 5.965156 7.011332 8.965150 8.253627 6.074868 45 H 4.771761 5.428831 7.244267 6.627668 4.575735 46 H 5.813786 6.860499 8.424265 6.308090 3.967253 47 H 5.432599 7.011629 8.900181 7.514982 5.116686 48 H 6.732029 8.111478 9.907130 8.017548 5.634221 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466470 5.958048 4.510631 0.000000 45 H 4.539426 7.164359 6.068055 1.773115 0.000000 46 H 3.523755 6.454814 6.092442 4.758602 4.400915 47 H 4.916911 6.925433 6.014077 4.910581 4.845281 48 H 3.563201 5.188116 4.585720 4.419883 4.745972 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326836 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8430797921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7886711986 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000025 -0.000010 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1358 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2344 1313. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000161 -0.000003057 -0.000001838 2 9 -0.000000350 -0.000001683 -0.000000978 3 9 0.000002274 0.000002572 0.000001176 4 8 0.000000692 0.000000734 0.000000128 5 7 -0.000002238 0.000001061 0.000000591 6 7 -0.000001822 0.000001364 0.000001377 7 7 -0.000002939 0.000002053 0.000001718 8 7 0.000000225 -0.000000802 -0.000000671 9 7 0.000000062 0.000002096 0.000001181 10 6 -0.000002745 0.000002246 0.000002105 11 6 -0.000002456 0.000001161 0.000001265 12 6 -0.000001561 -0.000000735 -0.000000163 13 6 0.000000260 -0.000000022 -0.000000253 14 6 0.000000755 -0.000001366 -0.000000856 15 6 0.000002321 -0.000000989 -0.000000948 16 6 0.000000383 -0.000001762 -0.000001225 17 6 -0.000000504 -0.000002425 -0.000001700 18 6 0.000000111 -0.000001475 -0.000000692 19 6 0.000000250 0.000001417 0.000001010 20 6 0.000000062 -0.000000640 -0.000000267 21 6 -0.000000719 -0.000000963 -0.000000757 22 6 -0.000000353 -0.000000445 -0.000000178 23 6 -0.000000165 0.000000858 0.000000533 24 6 0.000000762 0.000001132 0.000000595 25 6 0.000000781 0.000000408 0.000000188 26 6 0.000000406 0.000000173 0.000000064 27 6 0.000001382 0.000001229 0.000000420 28 6 0.000001115 0.000001560 0.000001073 29 6 0.000001231 0.000000834 0.000000202 30 6 0.000000591 -0.000000300 -0.000000312 31 6 -0.000000167 -0.000000546 -0.000000206 32 1 -0.000003011 0.000003114 0.000002418 33 1 -0.000002294 0.000000700 0.000000873 34 1 0.000000619 0.000000279 0.000000466 35 1 0.000000314 -0.000001948 -0.000001360 36 1 -0.000000588 -0.000003142 -0.000001823 37 1 -0.000001287 -0.000001802 -0.000000942 38 1 -0.000001201 -0.000000599 -0.000000194 39 1 0.000001377 0.000001942 0.000001044 40 1 0.000001318 0.000000714 0.000000200 41 1 0.000001420 0.000001841 0.000000901 42 1 0.000001328 0.000001083 0.000000499 43 1 0.000000103 -0.000000870 -0.000000573 44 1 -0.000001900 -0.000000986 -0.000000502 45 1 -0.000001717 -0.000000521 -0.000000015 46 1 0.000002717 -0.000000464 -0.000000755 47 1 0.000002711 -0.000002025 -0.000001728 48 1 0.000002603 -0.000001006 -0.000001092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003142 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 0.000000414 RMS 0.000000081 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= -3.37D-11 DEPred=-1.96D-11 R= 1.71D+00 Trust test= 1.71D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00230 0.00292 0.00336 0.00469 0.00682 Eigenvalues --- 0.00876 0.00965 0.01481 0.01584 0.01655 Eigenvalues --- 0.01809 0.01901 0.02046 0.02064 0.02125 Eigenvalues --- 0.02137 0.02158 0.02171 0.02181 0.02192 Eigenvalues --- 0.02197 0.02206 0.02216 0.02225 0.02233 Eigenvalues --- 0.02238 0.02241 0.02274 0.02291 0.02439 Eigenvalues --- 0.02488 0.02562 0.03147 0.03536 0.04692 Eigenvalues --- 0.04768 0.04898 0.05263 0.05455 0.05549 Eigenvalues --- 0.05634 0.06050 0.06343 0.06718 0.07196 Eigenvalues --- 0.07284 0.08454 0.08508 0.09356 0.12744 Eigenvalues --- 0.14838 0.15718 0.15727 0.15906 0.15982 Eigenvalues --- 0.15998 0.16001 0.16003 0.16005 0.16012 Eigenvalues --- 0.16021 0.16109 0.16138 0.16910 0.18539 Eigenvalues --- 0.19278 0.20544 0.21121 0.22014 0.22167 Eigenvalues --- 0.22688 0.22945 0.23406 0.23666 0.23968 Eigenvalues --- 0.24263 0.24712 0.24951 0.24974 0.25016 Eigenvalues --- 0.25179 0.25442 0.25806 0.25930 0.26828 Eigenvalues --- 0.28063 0.29473 0.29792 0.30159 0.30557 Eigenvalues --- 0.31816 0.33532 0.34392 0.34467 0.34587 Eigenvalues --- 0.34615 0.34820 0.34887 0.34979 0.35288 Eigenvalues --- 0.35361 0.35392 0.35413 0.35430 0.35457 Eigenvalues --- 0.35657 0.35914 0.35988 0.36568 0.37134 Eigenvalues --- 0.40872 0.41404 0.42111 0.42306 0.42720 Eigenvalues --- 0.43090 0.43716 0.45375 0.46165 0.46427 Eigenvalues --- 0.46806 0.46947 0.47151 0.47337 0.47744 Eigenvalues --- 0.47919 0.48290 0.49529 0.51594 0.52273 Eigenvalues --- 0.52637 0.54191 0.54793 0.56142 0.59441 Eigenvalues --- 0.63877 0.67429 1.25830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.00539503D-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= 2.29772200D-03 Quartic linear search produced a step of -0.19315. Iteration 1 RMS(Cart)= 0.00001187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 -0.00000 -0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 0.00000 -0.00000 0.00000 0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 -0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 -0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 -0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 -0.00000 -0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 0.00000 -0.00000 0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 -0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 -0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 -0.00000 -0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 -0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 -0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 -0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 -0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 -0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 -0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 -0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 -0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05115 R37 2.65144 -0.00000 -0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 -0.00000 0.00000 0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 0.00000 2.64976 R40 2.62029 -0.00000 -0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 -0.00000 0.00000 0.00000 2.63935 R45 2.62196 -0.00000 -0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 -0.00000 -0.00000 -0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 -0.00000 -0.00000 -0.00000 1.91559 A4 2.11266 0.00000 0.00000 -0.00000 0.00000 2.11266 A5 2.25087 -0.00000 -0.00000 0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 -0.00000 0.00000 0.00000 1.78648 A7 1.78450 0.00000 -0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 -0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 -0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 -0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 -0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 -0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 -0.00000 -0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 -0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 -0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 -0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 -0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 -0.00000 0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A31 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 0.00000 0.00000 -0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 0.00000 -0.00000 0.00000 0.00000 1.92831 A36 1.89760 -0.00000 -0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 -0.00000 -0.00000 -0.00000 1.89459 A38 1.89237 -0.00000 -0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 -0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14515 0.00000 -0.00000 0.00000 0.00000 2.14515 A42 1.92651 0.00000 -0.00000 0.00000 0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 -0.00000 -0.00000 -0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 -0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 -0.00000 0.00000 0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 0.00000 -0.00000 0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 -0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 0.00000 -0.00000 0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 -0.00000 0.00000 2.07812 A54 2.08857 0.00000 -0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 -0.00000 0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 -0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 0.00000 -0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 -0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 -0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 -0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 -0.00000 0.00000 -0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 -0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 -0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 -0.00000 -0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 -0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08159 -0.00000 -0.00000 -0.00000 -0.00000 2.08159 A81 2.08322 -0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 -0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 -0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D3 0.00744 -0.00000 -0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 0.00000 0.00000 -0.00000 -0.00000 -0.82475 D7 -2.93201 -0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 -0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 -0.00000 -0.00000 -0.00000 3.06149 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09593 D14 -1.55340 0.00000 0.00001 -0.00001 -0.00000 -1.55340 D15 2.59038 0.00000 0.00001 -0.00001 0.00000 2.59038 D16 0.54155 0.00000 0.00001 -0.00001 0.00000 0.54155 D17 1.48097 0.00000 0.00000 -0.00001 -0.00000 1.48097 D18 -0.65843 0.00000 0.00001 -0.00001 -0.00000 -0.65843 D19 -2.70726 0.00000 0.00001 -0.00001 -0.00000 -2.70726 D20 -0.00448 -0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 -0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 -0.00000 -0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 -0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 -0.00000 -0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 -0.00000 -0.00000 -0.00000 -0.00000 3.13458 D28 0.01492 0.00000 -0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 0.00000 -0.00000 0.00000 0.00000 -3.13813 D30 0.94593 0.00000 0.00000 -0.00001 -0.00001 0.94592 D31 3.06814 0.00000 0.00000 -0.00001 -0.00001 3.06813 D32 -1.10196 0.00000 0.00000 -0.00001 -0.00001 -1.10196 D33 3.06660 0.00000 0.00000 -0.00001 -0.00001 3.06659 D34 -1.09438 0.00000 0.00000 -0.00001 -0.00001 -1.09439 D35 1.01871 0.00000 0.00000 -0.00001 -0.00001 1.01870 D36 -1.11842 -0.00000 0.00000 -0.00001 -0.00001 -1.11843 D37 1.00378 0.00000 0.00000 -0.00001 -0.00001 1.00378 D38 3.11688 -0.00000 0.00000 -0.00001 -0.00001 3.11687 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 0.00000 0.00000 -0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 -0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 -0.00000 0.00000 -1.06535 D48 -0.03433 -0.00000 -0.00000 -0.00000 -0.00000 -0.03433 D49 -3.13695 -0.00000 -0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 -0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 -0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 -0.00000 -0.00000 -0.00000 -2.14163 D53 1.03894 -0.00000 -0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98309 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 -0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33834 -0.00000 -0.00000 0.00000 -0.00000 2.33834 D64 -0.80525 -0.00000 -0.00000 0.00000 0.00000 -0.80524 D65 -1.81009 -0.00000 -0.00000 0.00000 -0.00000 -1.81009 D66 1.32951 -0.00000 -0.00000 0.00001 0.00000 1.32951 D67 0.27575 -0.00000 -0.00000 0.00000 -0.00000 0.27575 D68 -2.86784 0.00000 -0.00000 0.00001 0.00000 -2.86783 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 -0.00000 0.00000 0.00000 3.10082 D72 -0.02834 -0.00000 -0.00000 -0.00000 -0.00000 -0.02834 D73 2.85480 -0.00000 -0.00001 -0.00000 -0.00001 2.85479 D74 -0.28465 -0.00000 -0.00001 -0.00000 -0.00001 -0.28465 D75 -0.29982 -0.00000 -0.00001 -0.00000 -0.00001 -0.29982 D76 2.84392 -0.00000 -0.00001 -0.00000 -0.00001 2.84391 D77 3.13310 0.00000 -0.00000 0.00000 0.00000 3.13310 D78 -0.02811 -0.00000 -0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 -0.00000 0.00000 0.00000 -0.01063 D80 3.11135 -0.00000 -0.00000 -0.00000 -0.00000 3.11135 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 -0.00000 -0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 -0.00000 -0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 -0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 -0.00000 0.00000 0.00000 -3.13267 D99 3.13755 -0.00000 -0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 -0.00000 0.00000 0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 0.00000 0.00000 0.00000 0.00000 0.03254 D103 0.00103 0.00000 -0.00000 0.00000 0.00000 0.00103 D104 3.13714 -0.00000 -0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 -0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 -0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 -0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 -0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 -0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 -0.00000 0.00000 0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D121 3.13075 -0.00000 -0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 -0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 -0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.281445D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995290 7.984977 6.706992 2 9 0 -2.013262 10.796963 2.824109 3 9 0 2.464984 9.474904 0.055322 4 8 0 1.049344 8.394186 4.508625 5 7 0 1.082639 11.161241 5.094727 6 7 0 2.109812 10.877132 5.922024 7 7 0 2.698338 12.493169 4.451723 8 7 0 -0.529509 7.361460 6.476902 9 7 0 3.814737 4.262574 11.911972 10 6 0 3.050888 11.702685 5.498362 11 6 0 1.451452 12.117168 4.223891 12 6 0 -0.144340 10.404385 5.144981 13 6 0 -0.083833 9.167763 4.205472 14 6 0 -1.387565 8.322387 4.373122 15 6 0 -1.376806 7.100111 3.447916 16 6 0 -1.519753 7.874607 5.800601 17 6 0 -2.201349 7.297024 8.062441 18 6 0 -0.888213 7.035640 7.764939 19 6 0 3.015751 4.734994 11.210634 20 6 0 0.111602 6.450104 8.664304 21 6 0 -0.089923 6.416675 10.052579 22 6 0 0.857133 5.851885 10.892016 23 6 0 2.034213 5.314826 10.349164 24 6 0 2.251442 5.349856 8.964344 25 6 0 1.294792 5.913963 8.134132 26 6 0 0.063565 9.644278 2.769426 27 6 0 1.204408 9.322825 2.034213 28 6 0 1.351641 9.799482 0.739520 29 6 0 0.395566 10.598722 0.128770 30 6 0 -0.748009 10.925737 0.851693 31 6 0 -0.893013 10.448040 2.145211 32 1 0 4.024821 11.739359 5.967552 33 1 0 0.788608 12.503982 3.463071 34 1 0 0.848971 7.941038 5.352913 35 1 0 -2.242254 8.957271 4.125857 36 1 0 -2.739494 7.104860 8.980140 37 1 0 -0.985612 6.851344 10.484957 38 1 0 0.697365 5.831381 11.965098 39 1 0 3.163206 4.933208 8.548633 40 1 0 1.454089 5.936170 7.061428 41 1 0 1.973092 8.705228 2.482041 42 1 0 0.544955 10.954416 -0.884957 43 1 0 -1.528256 11.547356 0.425291 44 1 0 -0.975335 11.056846 4.874940 45 1 0 -0.275472 10.079371 6.178271 46 1 0 -0.498790 6.482918 3.651670 47 1 0 -2.274117 6.495441 3.601922 48 1 0 -1.346575 7.413062 2.401003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893713 0.000000 3 F 8.733795 5.428508 0.000000 4 O 4.621616 4.241520 4.796238 0.000000 5 N 5.414569 3.856553 5.490920 2.828643 0.000000 6 N 5.919695 5.157833 6.042399 3.047508 1.349157 7 N 7.604435 5.265493 5.337858 4.418607 2.190427 8 N 2.553779 5.229446 7.393938 2.726429 4.352904 9 N 9.344761 12.619551 13.021919 8.917800 10.076250 10 C 7.199889 5.798066 5.910412 3.991481 2.080886 11 C 6.558529 3.963152 5.038430 3.755444 1.344683 12 C 4.052324 3.005567 5.794578 2.422959 1.442510 13 C 4.016611 2.878394 4.880015 1.405139 2.474952 14 C 2.854045 2.985710 5.900324 2.441730 3.831673 15 C 3.744871 3.802753 5.648777 2.947192 5.025299 16 C 1.735205 4.200384 7.172678 2.922230 4.251196 17 C 1.714895 6.302784 9.520072 4.939674 5.875720 18 C 2.541705 6.310712 8.753978 4.025339 5.294797 19 C 8.183996 11.505314 12.133057 7.885009 9.079532 20 C 3.979910 7.584070 9.423502 4.682786 5.989959 21 C 4.700391 8.668157 10.762223 5.995323 6.961761 22 C 6.075004 9.888584 11.538864 6.873712 7.864394 23 C 6.759513 10.151962 11.111030 6.675651 7.918029 24 C 6.290286 9.249928 9.819994 5.528690 7.079000 25 C 4.972989 7.936199 8.905998 4.399550 6.067694 26 C 5.254931 2.375896 3.627928 2.357818 2.957484 27 C 6.423563 3.626350 2.351210 2.647476 3.572302 28 C 7.602563 4.082040 1.346480 4.033906 4.571059 29 C 7.848731 3.620304 2.356024 4.946770 5.044722 30 C 6.926967 2.346886 3.614200 4.797123 4.627102 31 C 5.594291 1.355584 4.073177 3.684670 3.620980 32 H 7.995256 6.872248 6.520376 4.708728 3.122896 33 H 6.727727 3.342553 4.857808 4.248717 2.133473 34 H 4.076003 4.769018 5.747061 0.978935 3.238976 35 H 2.859139 2.265272 6.244621 3.361279 4.105010 36 H 2.450967 7.214968 10.599815 6.001008 6.794068 37 H 4.426844 8.678282 11.294554 6.499073 7.204683 38 H 6.776530 10.749986 12.579447 7.892455 8.703899 39 H 7.115617 9.692761 9.656647 5.724372 7.419341 40 H 4.911232 7.321523 7.913916 3.566856 5.595289 41 H 6.561539 4.514795 2.592937 2.248800 3.694731 42 H 8.887553 4.508484 2.599922 5.991654 6.007371 43 H 7.369023 2.559814 4.514188 5.767159 5.363719 44 H 4.107677 2.313167 6.129196 3.365007 2.072308 45 H 3.473246 3.845161 6.735427 2.717113 2.046699 46 H 4.221811 4.646446 5.538018 2.604618 5.144904 47 H 3.518560 4.379056 6.626812 3.933540 5.938515 48 H 4.646169 3.474806 4.927615 3.338428 5.215944 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431011 6.391776 0.000000 9 N 9.085077 11.164424 7.616794 0.000000 10 C 1.321610 1.358164 5.711657 9.852568 0.000000 11 C 2.203357 1.322123 5.622902 11.242168 2.086689 12 C 2.430737 3.595059 3.343914 9.959332 3.466979 13 C 3.268114 4.342746 2.936112 9.932264 4.233659 14 C 4.599724 5.839196 2.466887 10.018997 5.691436 15 C 5.704700 6.833704 3.156101 10.326857 6.707644 16 C 4.712074 6.398663 1.304333 8.879889 5.969614 17 C 5.998722 8.002759 2.305024 7.760159 7.319176 18 C 5.209755 7.322935 1.376178 6.856057 6.514230 19 C 8.155733 10.294315 6.471122 1.163372 9.009995 20 C 5.577770 7.807412 2.454857 5.389419 6.800897 21 C 6.464982 8.721684 3.724422 4.831549 7.651633 22 C 7.177962 9.432607 4.867733 3.509080 8.254449 23 C 7.109468 9.313940 5.075017 2.592271 8.085088 24 C 6.310828 8.461110 4.238822 3.509214 7.280836 25 C 5.494608 7.669161 2.858274 4.832110 6.598519 26 C 3.955493 4.229461 4.394129 11.252563 4.539629 27 C 4.283771 4.257613 5.156637 11.401319 4.590593 28 C 5.347383 4.780167 6.511546 12.710149 5.399648 29 C 6.047970 5.251630 7.185709 13.808742 6.091140 30 C 5.820461 5.224402 6.662942 13.694750 6.052008 31 C 4.844109 4.732901 5.331291 12.482489 5.326547 32 H 2.100660 2.150703 6.337774 9.554192 1.081679 33 H 3.230893 2.150493 6.104600 12.184506 3.146808 34 H 3.245651 4.995418 1.870687 8.083819 4.361144 35 H 5.084541 6.084260 3.317758 10.924784 6.118695 36 H 6.862789 8.894406 3.349041 7.722188 8.172594 37 H 6.827077 9.044424 4.066049 5.637504 8.043318 38 H 7.998334 10.238854 5.828092 3.490270 9.045991 39 H 6.583232 8.611259 4.881047 3.490888 7.425805 40 H 5.112858 7.166098 2.511530 5.648129 6.184306 41 H 4.070546 4.330604 4.901800 10.585483 4.386865 42 H 6.984966 5.956927 8.262008 14.806540 6.898288 43 H 6.625618 5.913613 7.425713 14.613674 6.835842 44 H 3.262945 3.967116 4.052274 10.891590 4.125073 45 H 2.528174 4.201302 2.746044 9.134564 3.763256 46 H 5.591817 6.854548 2.958837 9.579616 6.576963 47 H 6.618226 7.837105 3.472629 10.541194 7.685541 48 H 6.028596 6.809865 4.157308 11.270459 6.879838 11 12 13 14 15 11 C 0.000000 12 C 2.515668 0.000000 13 C 3.325121 1.554211 0.000000 14 C 4.741587 2.544817 1.562845 0.000000 15 C 5.811372 3.913723 2.553596 1.532997 0.000000 16 C 5.414185 2.953197 2.505704 1.501892 2.481009 17 C 7.163184 4.732711 4.781187 3.914677 4.691747 18 C 6.620799 4.331970 4.226438 3.661898 4.345062 19 C 10.283876 8.883711 8.850376 8.888766 9.227574 20 C 7.323120 5.299762 5.225423 4.916014 5.463385 21 C 8.297292 6.323710 6.461979 6.129588 6.763485 22 C 9.169017 7.399771 7.522655 7.323800 7.871669 23 C 9.172265 7.598238 7.554879 7.514458 7.902501 24 C 8.301108 6.773150 6.532747 6.569448 6.830707 25 C 7.334458 5.583010 5.284144 5.209678 5.523133 26 C 3.186987 2.502848 1.520204 2.534761 3.001300 27 C 3.558662 3.558900 2.529422 3.631762 3.688045 28 C 4.185986 4.691690 3.804272 4.784153 4.697492 29 C 4.493394 5.048925 4.347064 5.135735 5.137929 30 C 4.198673 4.366755 3.844404 4.425712 4.665960 31 C 3.550129 3.092093 2.557060 3.118745 3.624876 32 H 3.131345 4.454288 5.157429 6.596350 7.553063 33 H 1.080664 2.847371 3.527417 4.801006 5.821604 34 H 4.367806 2.664203 1.921353 2.471338 3.047991 35 H 4.861895 2.744813 2.170121 1.093028 2.158159 36 H 8.081408 5.685959 5.839996 4.953252 5.697582 37 H 8.536342 6.468940 6.753586 6.299211 7.052295 38 H 10.000303 8.254382 8.482542 8.257733 8.857441 39 H 8.558199 7.242823 6.880245 7.044924 7.164111 40 H 6.801203 5.117879 4.578742 4.582142 4.735630 41 H 3.866198 3.802881 2.723067 3.875148 3.838115 42 H 5.317336 6.094081 5.431388 6.189475 6.109224 43 H 4.861348 5.049464 4.694528 5.099567 5.379330 44 H 2.727167 1.090495 2.193535 2.810520 4.225320 45 H 3.309756 1.091108 2.181671 2.753599 4.188528 46 H 5.989629 4.211118 2.772594 2.166578 1.092407 47 H 6.772778 4.711350 3.507551 2.172200 1.092936 48 H 5.768924 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692691 0.000000 20 C 3.590449 2.535598 1.466745 4.226048 0.000000 21 C 4.716915 3.032125 2.500736 3.716767 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314474 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760037 2.451131 2.424764 25 C 4.148632 3.760452 2.481929 3.717061 1.403020 26 C 3.850539 6.217350 5.715419 10.201493 6.704822 27 C 4.868682 7.214054 6.515481 10.418055 7.307862 28 C 6.128996 8.515352 7.874788 11.750002 8.692424 29 C 6.577151 8.977100 8.523774 12.808450 9.494578 30 C 5.864868 8.202113 7.933819 12.641158 9.044729 31 C 4.514116 6.830392 6.574636 11.406105 7.713062 32 H 6.760657 7.930202 7.035161 8.807342 7.110695 33 H 5.676592 7.563495 7.156854 11.195628 8.010032 34 H 2.411574 4.130466 3.107318 7.020439 3.705659 35 H 2.121070 4.272562 4.332321 9.781018 5.694210 36 H 3.491382 1.081063 2.215569 6.611673 2.942314 37 H 4.824475 2.746858 2.727994 4.584370 2.163250 38 H 6.862318 5.077537 4.648186 2.673236 3.408985 39 H 6.175242 5.882386 4.631241 2.673441 3.409786 40 H 3.767088 4.026931 2.681444 4.593204 2.153046 41 H 4.889043 7.109843 6.235672 9.645634 6.838941 42 H 7.644929 10.048614 9.603722 13.823508 10.567167 43 H 6.510232 8.766096 8.639194 13.541784 9.826111 44 H 3.358554 5.079324 4.952755 9.799775 6.063232 45 H 2.559659 3.873055 3.486727 8.044824 4.416080 46 H 2.756278 4.797539 4.168469 8.517346 5.049768 47 H 2.702841 4.532556 4.420775 9.432623 5.596554 48 H 3.435154 5.726778 5.396698 10.188795 6.502500 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967766 8.999359 8.948745 7.848941 6.649152 27 C 8.626424 9.519910 9.267742 8.056517 6.988384 28 C 10.012720 10.904185 10.626538 9.394496 8.353488 29 C 10.779944 11.772552 11.621582 10.443287 9.318872 30 C 10.267474 11.363475 11.376513 10.290883 9.073303 31 C 8.911976 10.034653 10.110558 9.076324 7.823778 32 H 7.870803 8.303431 8.027184 7.276771 6.788400 33 H 9.013808 9.972177 10.032635 9.142505 8.093415 34 H 5.029122 5.919991 5.767523 4.660857 3.470298 35 H 6.798028 8.064151 8.383623 7.524474 6.151315 36 H 2.940060 4.261566 5.278895 5.290533 4.290621 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173528 8.950677 8.566808 7.304537 6.340141 42 H 11.858493 12.838629 12.658134 11.460014 10.359169 43 H 11.003516 12.152399 12.248219 11.207611 9.956452 44 H 7.008786 8.164237 8.485004 7.726904 6.498080 45 H 5.334794 6.432249 6.740317 6.042831 4.862277 46 H 6.414296 7.393196 7.255135 6.088688 4.861390 47 H 6.810865 7.960173 8.092023 7.109755 5.797943 48 H 7.817837 8.910157 8.888509 7.764019 6.487902 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505354 5.409761 6.183958 6.968782 7.043714 33 H 3.030634 3.512020 3.879312 3.860319 3.416335 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048220 5.009260 5.062525 4.102168 36 H 7.271777 8.289730 9.586772 10.019103 9.199824 37 H 8.272283 9.073008 10.446426 11.099599 10.462166 38 H 9.974982 10.538963 11.924240 12.763906 12.310538 39 H 8.074725 8.095881 9.377880 10.519124 10.509562 40 H 5.839940 6.066684 7.409602 8.421497 8.264734 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740046 3.978421 4.908919 4.961389 4.031797 45 H 3.453183 4.464932 5.683824 6.108722 5.414062 46 H 3.329983 3.685392 4.785844 5.490950 5.257435 47 H 4.009112 4.748889 5.679450 6.002241 5.433258 48 H 2.665062 3.207685 3.966850 4.283285 3.885554 31 32 33 34 35 31 C 0.000000 32 H 6.361044 0.000000 33 H 2.965046 4.162949 0.000000 34 H 4.428195 4.989093 4.939190 0.000000 35 H 2.822376 7.099866 4.712173 3.477652 0.000000 36 H 7.829598 8.735573 8.487407 5.170402 5.219457 37 H 9.082740 8.330912 9.187331 5.557968 6.815587 38 H 10.966906 9.052444 10.808163 6.942236 8.936792 39 H 9.373905 7.329943 9.424345 4.961386 8.060585 40 H 7.073546 6.440671 7.518457 2.702719 5.604246 41 H 3.371261 5.056118 4.098287 3.176404 4.531534 42 H 3.392062 7.725444 4.622323 6.934255 6.071687 43 H 2.137792 7.847941 3.938413 6.552724 4.573022 44 H 2.798007 5.163447 2.683108 3.642088 2.564065 45 H 4.096687 4.614378 3.792534 2.553048 3.056100 46 H 4.259932 7.311398 6.160046 2.614728 3.063811 47 H 4.433113 8.530621 6.745526 3.861268 2.517166 48 H 3.079325 7.764600 5.621784 3.716578 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324833 0.000000 38 H 4.726915 2.462429 0.000000 39 H 6.304296 4.963999 4.308053 0.000000 40 H 4.757461 4.302352 4.962821 2.477659 0.000000 41 H 8.185044 8.731408 9.990739 7.242102 5.376601 42 H 11.087237 12.184120 13.834473 11.493598 9.442158 43 H 9.715365 11.115029 13.068776 11.478042 9.187932 44 H 5.965158 7.011322 8.965141 8.253634 6.074879 45 H 4.771749 5.428812 7.244253 6.627678 4.575747 46 H 5.813791 6.860506 8.424273 6.308095 3.967256 47 H 5.432605 7.011639 8.900191 7.514985 5.116686 48 H 6.732032 8.111481 9.907135 8.017553 5.634225 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466463 5.958036 4.510621 0.000000 45 H 4.539430 7.164356 6.068050 1.773115 0.000000 46 H 3.523761 6.454818 6.092442 4.758603 4.400915 47 H 4.916917 6.925439 6.014078 4.910583 4.845277 48 H 3.563207 5.188122 4.585720 4.419881 4.745968 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326836 0.0737408 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8435546302 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7891460368 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000016 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1494. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2108. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2198 1152. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000184 -0.000002982 -0.000001821 2 9 -0.000000479 -0.000001617 -0.000001007 3 9 0.000002169 0.000002568 0.000001249 4 8 0.000000554 0.000000798 0.000000288 5 7 -0.000002053 0.000000661 0.000000856 6 7 -0.000002262 0.000001360 0.000001196 7 7 -0.000002724 0.000002244 0.000001874 8 7 0.000000463 -0.000000885 -0.000000629 9 7 0.000000184 0.000002028 0.000001316 10 6 -0.000002773 0.000002309 0.000001835 11 6 -0.000002484 0.000001092 0.000001200 12 6 -0.000001387 -0.000000312 0.000000045 13 6 0.000000227 -0.000000186 -0.000000054 14 6 0.000000715 -0.000001311 -0.000000985 15 6 0.000002308 -0.000001106 -0.000001096 16 6 0.000000330 -0.000001655 -0.000001105 17 6 -0.000000444 -0.000002560 -0.000001602 18 6 0.000000043 -0.000001335 -0.000000861 19 6 -0.000000033 0.000001569 0.000000725 20 6 0.000000015 -0.000000654 -0.000000407 21 6 -0.000000674 -0.000000941 -0.000000514 22 6 -0.000000517 -0.000000423 -0.000000121 23 6 0.000000117 0.000000728 0.000000563 24 6 0.000000814 0.000001148 0.000000676 25 6 0.000000809 0.000000336 0.000000117 26 6 0.000000528 0.000000112 -0.000000001 27 6 0.000001207 0.000001246 0.000000583 28 6 0.000001377 0.000001558 0.000000800 29 6 0.000001119 0.000000818 0.000000305 30 6 0.000000468 -0.000000265 -0.000000220 31 6 0.000000065 -0.000000589 -0.000000403 32 1 -0.000003025 0.000003080 0.000002449 33 1 -0.000002320 0.000000694 0.000000794 34 1 0.000000532 0.000000421 0.000000210 35 1 0.000000335 -0.000002061 -0.000001356 36 1 -0.000000681 -0.000003153 -0.000001852 37 1 -0.000001291 -0.000001841 -0.000000953 38 1 -0.000001236 -0.000000614 -0.000000210 39 1 0.000001376 0.000001989 0.000001019 40 1 0.000001339 0.000000755 0.000000233 41 1 0.000001448 0.000001814 0.000000924 42 1 0.000001351 0.000001081 0.000000460 43 1 0.000000130 -0.000000874 -0.000000568 44 1 -0.000001861 -0.000001123 -0.000000349 45 1 -0.000001694 -0.000000495 -0.000000093 46 1 0.000002744 -0.000000464 -0.000000734 47 1 0.000002745 -0.000001963 -0.000001709 48 1 0.000002610 -0.000001000 -0.000001066 ------------------------------------------------------------------- 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 0.000000203 RMS 0.000000037 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= -9.09D-12 DEPred=-6.28D-12 R= 1.45D+00 Trust test= 1.45D+00 RLast= 3.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00223 0.00280 0.00314 0.00440 0.00729 Eigenvalues --- 0.00871 0.00961 0.01471 0.01583 0.01655 Eigenvalues --- 0.01810 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02137 0.02157 0.02170 0.02182 0.02192 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02233 Eigenvalues --- 0.02238 0.02242 0.02271 0.02291 0.02440 Eigenvalues --- 0.02486 0.02554 0.03156 0.03536 0.04690 Eigenvalues --- 0.04764 0.04892 0.05265 0.05467 0.05557 Eigenvalues --- 0.05635 0.06051 0.06322 0.06752 0.07203 Eigenvalues --- 0.07327 0.08463 0.08503 0.09376 0.12784 Eigenvalues --- 0.15202 0.15733 0.15764 0.15913 0.15981 Eigenvalues --- 0.15999 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16022 0.16106 0.16151 0.17016 0.18565 Eigenvalues --- 0.19271 0.20535 0.21120 0.22015 0.22171 Eigenvalues --- 0.22648 0.22944 0.23432 0.23662 0.23991 Eigenvalues --- 0.24254 0.24717 0.24948 0.24975 0.25018 Eigenvalues --- 0.25184 0.25413 0.25797 0.25945 0.26936 Eigenvalues --- 0.28107 0.29520 0.29799 0.30169 0.30563 Eigenvalues --- 0.31827 0.33514 0.34392 0.34469 0.34581 Eigenvalues --- 0.34605 0.34819 0.34891 0.34988 0.35290 Eigenvalues --- 0.35361 0.35393 0.35417 0.35432 0.35458 Eigenvalues --- 0.35658 0.35913 0.35991 0.36570 0.37139 Eigenvalues --- 0.40772 0.41407 0.42309 0.42312 0.42748 Eigenvalues --- 0.43073 0.43777 0.45375 0.46289 0.46484 Eigenvalues --- 0.46814 0.46950 0.47148 0.47366 0.47735 Eigenvalues --- 0.47921 0.48350 0.49518 0.51644 0.52441 Eigenvalues --- 0.52676 0.54229 0.54751 0.56136 0.59431 Eigenvalues --- 0.63919 0.67472 1.25792 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.29526325D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23053220D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05115 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11266 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 -0.00000 0.00000 0.00000 0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 -0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 -0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14053 -0.00000 0.00000 0.00000 0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82475 -0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55340 0.00000 0.00000 0.00003 0.00003 -1.55338 D15 2.59038 0.00000 0.00000 0.00003 0.00003 2.59041 D16 0.54155 0.00000 0.00000 0.00003 0.00003 0.54158 D17 1.48097 0.00000 0.00000 0.00002 0.00002 1.48099 D18 -0.65843 0.00000 0.00000 0.00003 0.00003 -0.65841 D19 -2.70726 0.00000 0.00000 0.00003 0.00003 -2.70724 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 0.00000 0.00000 -0.00000 -0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94592 0.00000 0.00000 0.00002 0.00002 0.94595 D31 3.06813 0.00000 0.00000 0.00002 0.00002 3.06815 D32 -1.10196 0.00000 0.00000 0.00002 0.00002 -1.10194 D33 3.06659 0.00000 0.00000 0.00002 0.00002 3.06661 D34 -1.09439 0.00000 0.00000 0.00002 0.00002 -1.09437 D35 1.01870 0.00000 0.00000 0.00002 0.00002 1.01872 D36 -1.11843 0.00000 0.00000 0.00002 0.00002 -1.11841 D37 1.00378 0.00000 0.00000 0.00002 0.00002 1.00379 D38 3.11687 0.00000 0.00000 0.00002 0.00002 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03433 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 0.00000 0.00000 -0.00000 -0.00000 -2.14163 D53 1.03894 0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 -0.00000 0.00000 0.00000 0.00000 0.98309 D59 3.07741 -0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 0.00000 0.00000 0.00000 0.00000 0.99983 D63 2.33834 0.00000 0.00000 -0.00001 -0.00001 2.33833 D64 -0.80524 0.00000 0.00000 -0.00001 -0.00001 -0.80525 D65 -1.81009 -0.00000 0.00000 -0.00001 -0.00001 -1.81010 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27575 -0.00000 0.00000 -0.00001 -0.00001 0.27574 D68 -2.86783 -0.00000 0.00000 -0.00001 -0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00001 -0.00001 2.85478 D74 -0.28465 -0.00000 0.00000 -0.00001 -0.00001 -0.28467 D75 -0.29982 -0.00000 0.00000 -0.00001 -0.00001 -0.29984 D76 2.84391 -0.00000 0.00000 -0.00001 -0.00001 2.84390 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 0.00000 0.00000 -0.00000 -0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00660 -0.00000 0.00000 0.00000 0.00000 0.00660 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 -0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.234888D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995284 7.984992 6.707001 2 9 0 -2.013255 10.796956 2.824107 3 9 0 2.465005 9.474908 0.055340 4 8 0 1.049350 8.394185 4.508635 5 7 0 1.082630 11.161260 5.094712 6 7 0 2.109832 10.877151 5.921973 7 7 0 2.698291 12.493224 4.451684 8 7 0 -0.529509 7.361455 6.476907 9 7 0 3.814721 4.262534 11.911969 10 6 0 3.050883 11.702725 5.498298 11 6 0 1.451403 12.117208 4.223883 12 6 0 -0.144337 10.404385 5.144987 13 6 0 -0.083827 9.167762 4.205480 14 6 0 -1.387559 8.322386 4.373127 15 6 0 -1.376794 7.100107 3.447924 16 6 0 -1.519750 7.874608 5.800607 17 6 0 -2.201347 7.297034 8.062450 18 6 0 -0.888213 7.035640 7.764945 19 6 0 3.015737 4.734960 11.210633 20 6 0 0.111599 6.450095 8.664309 21 6 0 -0.089918 6.416682 10.052585 22 6 0 0.857135 5.851883 10.892021 23 6 0 2.034202 5.314801 10.349165 24 6 0 2.251423 5.349817 8.964344 25 6 0 1.294776 5.913932 8.134133 26 6 0 0.063574 9.644275 2.769434 27 6 0 1.204421 9.322826 2.034226 28 6 0 1.351658 9.799483 0.739532 29 6 0 0.395583 10.598719 0.128778 30 6 0 -0.747996 10.925731 0.851696 31 6 0 -0.893003 10.448035 2.145214 32 1 0 4.024830 11.739406 5.967459 33 1 0 0.788531 12.504026 3.463089 34 1 0 0.848973 7.941034 5.352920 35 1 0 -2.242249 8.957267 4.125858 36 1 0 -2.739492 7.104875 8.980149 37 1 0 -0.985597 6.851369 10.484965 38 1 0 0.697374 5.831390 11.965104 39 1 0 3.163178 4.933151 8.548629 40 1 0 1.454066 5.936129 7.061428 41 1 0 1.973105 8.705232 2.482057 42 1 0 0.544975 10.954413 -0.884949 43 1 0 -1.528243 11.547347 0.425290 44 1 0 -0.975344 11.056834 4.874955 45 1 0 -0.275450 10.079373 6.178280 46 1 0 -0.498778 6.482917 3.651683 47 1 0 -2.274104 6.495436 3.601929 48 1 0 -1.346560 7.413056 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893709 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621614 4.241520 4.796236 0.000000 5 N 5.414568 3.856536 5.490903 2.828656 0.000000 6 N 5.919718 5.157815 6.042336 3.047501 1.349157 7 N 7.604433 5.265453 5.337837 4.418639 2.190427 8 N 2.553779 5.229448 7.393939 2.726431 4.352928 9 N 9.344761 12.619557 13.021914 8.917801 10.076296 10 C 7.199906 5.798036 5.910349 3.991492 2.080886 11 C 6.558515 3.963117 5.038441 3.755480 1.344683 12 C 4.052315 3.005571 5.794575 2.422960 1.442510 13 C 4.016607 2.878395 4.880015 1.405139 2.474953 14 C 2.854046 2.985709 5.900326 2.441730 3.831674 15 C 3.744878 3.802752 5.648781 2.947188 5.025300 16 C 1.735205 4.200384 7.172680 2.922230 4.251206 17 C 1.714895 6.302783 9.520073 4.939673 5.875731 18 C 2.541705 6.310714 8.753977 4.025339 5.294819 19 C 8.183996 11.505320 12.133053 7.885010 9.079577 20 C 3.979910 7.584073 9.423501 4.682786 5.989992 21 C 4.700392 8.668156 10.762216 5.995318 6.961782 22 C 6.075004 9.888586 11.538857 6.873708 7.864422 23 C 6.759513 10.151968 11.111027 6.675652 7.918071 24 C 6.290285 9.249936 9.819997 5.528697 7.079053 25 C 4.972988 7.936206 8.906002 4.399559 6.067745 26 C 5.254929 2.375896 3.627928 2.357817 2.957471 27 C 6.423563 3.626350 2.351210 2.647475 3.572289 28 C 7.602563 4.082039 1.346480 4.033905 4.571039 29 C 7.848730 3.620304 2.356024 4.946770 5.044699 30 C 6.926966 2.346885 3.614200 4.797122 4.627078 31 C 5.594289 1.355583 4.073177 3.684670 3.620961 32 H 7.995283 6.872216 6.520289 4.708731 3.122896 33 H 6.727696 3.342513 4.857868 4.248763 2.133473 34 H 4.076001 4.769019 5.747059 0.978935 3.239000 35 H 2.859140 2.265271 6.244622 3.361279 4.105007 36 H 2.450967 7.214967 10.599815 6.001007 6.794079 37 H 4.426845 8.678277 11.294543 6.499063 7.204690 38 H 6.776531 10.749986 12.579437 7.892448 8.703920 39 H 7.115615 9.692772 9.656654 5.724385 7.419405 40 H 4.911230 7.321534 7.913926 3.566874 5.595349 41 H 6.561539 4.514795 2.592937 2.248799 3.694724 42 H 8.887553 4.508484 2.599922 5.991653 6.007346 43 H 7.369021 2.559813 4.514188 5.767159 5.363694 44 H 4.107647 2.313174 6.129207 3.365007 2.072307 45 H 3.473251 3.845175 6.735419 2.717106 2.046700 46 H 4.221818 4.646446 5.538023 2.604614 5.144908 47 H 3.518572 4.379055 6.626817 3.933537 5.938517 48 H 4.646176 3.474805 4.927619 3.338424 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262682 0.000000 8 N 4.431049 6.391814 0.000000 9 N 9.085144 11.164521 7.616793 0.000000 10 C 1.321610 1.358164 5.711700 9.852668 0.000000 11 C 2.203357 1.322123 5.622929 11.242235 2.086688 12 C 2.430738 3.595059 3.343920 9.959343 3.466979 13 C 3.268103 4.342752 2.936114 9.932267 4.233654 14 C 4.599728 5.839198 2.466887 10.018995 5.691439 15 C 5.704694 6.833708 3.156094 10.326844 6.707641 16 C 4.712097 6.398678 1.304333 8.879888 5.969636 17 C 5.998761 8.002778 2.305024 7.760159 7.319215 18 C 5.209801 7.322973 1.376178 6.856057 6.514281 19 C 8.155801 10.294407 6.471121 1.163372 9.010091 20 C 5.577827 7.807470 2.454856 5.389419 6.800966 21 C 6.465032 8.721730 3.724421 4.831549 7.651694 22 C 7.178018 9.432667 4.867732 3.509079 8.254522 23 C 7.109534 9.314024 5.075016 2.592271 8.085179 24 C 6.310902 8.461208 4.238822 3.509214 7.280937 25 C 5.494679 7.669248 2.858274 4.832110 6.598610 26 C 3.955459 4.229445 4.394130 11.252564 4.539596 27 C 4.283722 4.257602 5.156638 11.401317 4.590549 28 C 5.347325 4.780140 6.511547 12.710146 5.399588 29 C 6.047916 5.251584 7.185710 13.808741 6.091075 30 C 5.820417 5.224351 6.662943 13.694752 6.051951 31 C 4.844076 4.732864 5.331292 12.482492 5.326506 32 H 2.100660 2.150703 6.337823 9.554316 1.081679 33 H 3.230893 2.150493 6.104619 12.184564 3.146807 34 H 3.245668 4.995461 1.870688 8.083820 4.361176 35 H 5.084544 6.084249 3.317759 10.924785 6.118691 36 H 6.862831 8.894424 3.349041 7.722187 8.172635 37 H 6.827115 9.044448 4.066046 5.637504 8.043362 38 H 7.998385 10.238905 5.828091 3.490270 9.046058 39 H 6.583312 8.611375 4.881048 3.490887 7.425919 40 H 5.112933 7.166195 2.511531 5.648129 6.184402 41 H 4.070497 4.330613 4.901801 10.585479 4.386830 42 H 6.984908 5.956876 8.262009 14.806539 6.898217 43 H 6.625577 5.913554 7.425714 14.613677 6.835784 44 H 3.262950 3.967111 4.052265 10.891593 4.125074 45 H 2.528184 4.201303 2.746053 9.134567 3.763262 46 H 5.591811 6.854563 2.958829 9.579598 6.576966 47 H 6.618227 7.837108 3.472622 10.541177 7.685543 48 H 6.028579 6.809859 4.157303 11.270445 6.879822 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325132 1.554211 0.000000 14 C 4.741589 2.544817 1.562845 0.000000 15 C 5.811378 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953197 2.505704 1.501892 2.481009 17 C 7.163187 4.732706 4.781185 3.914677 4.691749 18 C 6.620821 4.331972 4.226438 3.661897 4.345059 19 C 10.283939 8.883721 8.850379 8.888764 9.227562 20 C 7.323157 5.299768 5.225424 4.916013 5.463378 21 C 8.297316 6.323706 6.461975 6.129586 6.763480 22 C 9.169052 7.399772 7.522652 7.323797 7.871663 23 C 9.172322 7.598248 7.554881 7.514456 7.902489 24 C 8.301180 6.773168 6.532755 6.569446 6.830692 25 C 7.334522 5.583028 5.284153 5.209677 5.523119 26 C 3.186987 2.502848 1.520204 2.534761 3.001300 27 C 3.558675 3.558898 2.529422 3.631763 3.688048 28 C 4.185988 4.691688 3.804271 4.784155 4.697496 29 C 4.493379 5.048924 4.347065 5.135737 5.137931 30 C 4.198645 4.366756 3.844404 4.425712 4.665961 31 C 3.550105 3.092094 2.557061 3.118745 3.624876 32 H 3.131345 4.454289 5.157421 6.596354 7.553058 33 H 1.080664 2.847370 3.527437 4.801006 5.821615 34 H 4.367846 2.664207 1.921353 2.471336 3.047984 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081408 5.685954 5.839994 4.953252 5.697585 37 H 8.536345 6.468927 6.753577 6.299209 7.052294 38 H 10.000329 8.254378 8.482536 8.257731 8.857435 39 H 8.558288 7.242847 6.880256 7.044923 7.164093 40 H 6.801280 5.117905 4.578756 4.582141 4.735612 41 H 3.866227 3.802877 2.723067 3.875150 3.838118 42 H 5.317318 6.094080 5.431388 6.189477 6.109227 43 H 4.861310 5.049465 4.694528 5.099567 5.379331 44 H 2.727158 1.090495 2.193534 2.810509 4.225313 45 H 3.309753 1.091108 2.181672 2.753610 4.188535 46 H 5.989646 4.211116 2.772592 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032127 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263800 1.428899 2.797148 24 C 5.532228 4.942897 3.760036 2.451130 2.424764 25 C 4.148632 3.760450 2.481929 3.717060 1.403020 26 C 3.850539 6.217349 5.715419 10.201494 6.704823 27 C 4.868683 7.214054 6.515481 10.418053 7.307862 28 C 6.128997 8.515351 7.874787 11.750000 8.692423 29 C 6.577152 8.977099 8.523774 12.808450 9.494578 30 C 5.864869 8.202112 7.933819 12.641159 9.044730 31 C 4.514115 6.830391 6.574636 11.406108 7.713063 32 H 6.760685 7.930254 7.035223 8.807462 7.110779 33 H 5.676589 7.563481 7.156863 11.195681 8.010056 34 H 2.411574 4.130465 3.107317 7.020440 3.705660 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611672 2.942313 37 H 4.824474 2.746862 2.727994 4.584371 2.163250 38 H 6.862317 5.077539 4.648186 2.673236 3.408985 39 H 6.175242 5.882384 4.631241 2.673440 3.409786 40 H 3.767088 4.026928 2.681443 4.593204 2.153046 41 H 4.889044 7.109842 6.235671 9.645630 6.838939 42 H 7.644930 10.048614 9.603722 13.823508 10.567167 43 H 6.510232 8.766095 8.639194 13.541786 9.826112 44 H 3.358537 5.079301 4.952741 9.799777 6.063224 45 H 2.559669 3.873058 3.486732 8.044827 4.416085 46 H 2.756278 4.797541 4.168464 8.517329 5.049758 47 H 2.702842 4.532560 4.420772 9.432607 5.596546 48 H 3.435153 5.726780 5.396695 10.188782 6.502493 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386596 0.000000 26 C 7.967761 8.999356 8.948746 7.848947 6.649159 27 C 8.626418 9.519905 9.267741 8.056522 6.988389 28 C 10.012714 10.904179 10.626537 9.394499 8.353493 29 C 10.779940 11.772548 11.621582 10.443291 9.318878 30 C 10.267471 11.363473 11.376515 10.290889 9.073309 31 C 8.911974 10.034651 10.110561 9.076330 7.823785 32 H 7.870883 8.303525 8.027297 7.276890 6.788506 33 H 9.013817 9.972199 10.032682 9.142569 8.093471 34 H 5.029117 5.919988 5.767524 4.660864 3.470306 35 H 6.798029 8.064152 8.383623 7.524475 6.151316 36 H 2.940063 4.261568 5.278894 5.290530 4.290618 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413705 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173520 8.950670 8.566805 7.304541 6.340146 42 H 11.858488 12.838624 12.658134 11.460019 10.359174 43 H 11.003514 12.152398 12.248222 11.207617 9.956458 44 H 7.008769 8.164226 8.485004 7.726912 6.498086 45 H 5.334789 6.432245 6.740321 6.042842 4.862290 46 H 6.414289 7.393186 7.255119 6.088669 4.861372 47 H 6.810862 7.960167 8.092009 7.109735 5.797924 48 H 7.817832 8.910150 8.888497 7.764005 6.487890 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505314 5.409703 6.183880 6.968702 7.043647 33 H 3.030659 3.512072 3.879359 3.860342 3.416329 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102168 36 H 7.271776 8.289729 9.586771 10.019103 9.199824 37 H 8.272274 9.072998 10.446416 11.099591 10.462159 38 H 9.974976 10.538955 11.924232 12.763899 12.310534 39 H 8.074735 8.095890 9.377888 10.519132 10.509571 40 H 5.839952 6.066696 7.409612 8.421506 8.264743 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740054 3.978430 4.908930 4.961402 4.031810 45 H 3.453184 4.464926 5.683818 6.108721 5.414067 46 H 3.329984 3.685395 4.785848 5.490953 5.257436 47 H 4.009112 4.748891 5.679453 6.002244 5.433259 48 H 2.665061 3.207687 3.966853 4.283288 3.885555 31 32 33 34 35 31 C 0.000000 32 H 6.360997 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989123 4.939232 0.000000 35 H 2.822376 7.099864 4.712154 3.477652 0.000000 36 H 7.829597 8.735630 8.487387 5.170400 5.219459 37 H 9.082733 8.330975 9.187318 5.557959 6.815587 38 H 10.966902 9.052533 10.808175 6.942230 8.936792 39 H 9.373915 7.330074 9.424427 4.961397 8.060586 40 H 7.073556 6.440778 7.518528 2.702736 5.604247 41 H 3.371261 5.056067 4.098350 3.176402 4.531535 42 H 3.392062 7.725355 4.622344 6.934254 6.071688 43 H 2.137792 7.847875 3.938388 6.552723 4.573021 44 H 2.798018 5.163449 2.683092 3.642086 2.564055 45 H 4.096694 4.614387 3.792527 2.553045 3.056117 46 H 4.259932 7.311397 6.160072 2.614718 3.063811 47 H 4.433113 8.530623 6.745529 3.861261 2.517166 48 H 3.079324 7.764579 5.621797 3.716570 2.482325 36 37 38 39 40 36 H 0.000000 37 H 2.324840 0.000000 38 H 4.726919 2.462429 0.000000 39 H 6.304292 4.963999 4.308053 0.000000 40 H 4.757456 4.302352 4.962821 2.477659 0.000000 41 H 8.185043 8.731396 9.990728 7.242111 5.376614 42 H 11.087237 12.184112 13.834466 11.493606 9.442168 43 H 9.715364 11.115023 13.068773 11.478051 9.187941 44 H 5.965134 7.011295 8.965125 8.253650 6.074893 45 H 4.771752 5.428799 7.244245 6.627694 4.575768 46 H 5.813793 6.860503 8.424265 6.308073 3.967233 47 H 5.432611 7.011643 8.900188 7.514960 5.116660 48 H 6.732035 8.111480 9.907129 8.017536 5.634208 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510633 0.000000 45 H 4.539419 7.164356 6.068058 1.773115 0.000000 46 H 3.523764 6.454821 6.092443 4.758595 4.400916 47 H 4.916920 6.925442 6.014079 4.910573 4.845287 48 H 3.563210 5.188125 4.585721 4.419877 4.745975 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431288263 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887202001 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000000 0.000005 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2006. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1096 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2006. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 2835 2428. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000219 -0.000003007 -0.000001900 2 9 -0.000000537 -0.000001636 -0.000000886 3 9 0.000002060 0.000002599 0.000001314 4 8 0.000000658 0.000000673 0.000000476 5 7 -0.000002058 0.000000566 0.000000819 6 7 -0.000002357 0.000001546 0.000001218 7 7 -0.000002720 0.000002070 0.000001932 8 7 0.000000458 -0.000000840 -0.000000672 9 7 0.000000157 0.000002052 0.000001270 10 6 -0.000002689 0.000002393 0.000001900 11 6 -0.000002445 0.000001171 0.000001096 12 6 -0.000001394 -0.000000354 0.000000016 13 6 0.000000074 -0.000000151 -0.000000152 14 6 0.000000745 -0.000001276 -0.000000955 15 6 0.000002327 -0.000001246 -0.000001162 16 6 0.000000417 -0.000001637 -0.000001058 17 6 -0.000000355 -0.000002555 -0.000001505 18 6 0.000000012 -0.000001364 -0.000000933 19 6 0.000000083 0.000001482 0.000000911 20 6 0.000000051 -0.000000662 -0.000000428 21 6 -0.000000682 -0.000001036 -0.000000466 22 6 -0.000000711 -0.000000293 -0.000000102 23 6 0.000000184 0.000000722 0.000000433 24 6 0.000000818 0.000001131 0.000000604 25 6 0.000000795 0.000000448 0.000000145 26 6 0.000000458 0.000000167 0.000000010 27 6 0.000001119 0.000001243 0.000000625 28 6 0.000001567 0.000001520 0.000000658 29 6 0.000001073 0.000000817 0.000000355 30 6 0.000000406 -0.000000270 -0.000000251 31 6 0.000000251 -0.000000582 -0.000000372 32 1 -0.000003026 0.000003067 0.000002457 33 1 -0.000002358 0.000000679 0.000000765 34 1 0.000000571 0.000000483 0.000000168 35 1 0.000000345 -0.000002003 -0.000001322 36 1 -0.000000709 -0.000003111 -0.000001870 37 1 -0.000001292 -0.000001843 -0.000000953 38 1 -0.000001225 -0.000000615 -0.000000182 39 1 0.000001390 0.000001977 0.000001004 40 1 0.000001342 0.000000722 0.000000238 41 1 0.000001465 0.000001820 0.000000900 42 1 0.000001361 0.000001086 0.000000449 43 1 0.000000155 -0.000000873 -0.000000583 44 1 -0.000001837 -0.000000999 -0.000000383 45 1 -0.000001738 -0.000000682 -0.000000127 46 1 0.000002689 -0.000000447 -0.000000745 47 1 0.000002726 -0.000001954 -0.000001693 48 1 0.000002597 -0.000000999 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003111 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 0.000000151 RMS 0.000000030 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= -3.41D-11 DEPred=-1.23D-11 R= 2.76D+00 Trust test= 2.76D+00 RLast= 9.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00208 0.00288 0.00325 0.00448 0.00737 Eigenvalues --- 0.00867 0.00962 0.01476 0.01586 0.01656 Eigenvalues --- 0.01810 0.01900 0.02047 0.02064 0.02125 Eigenvalues --- 0.02137 0.02157 0.02170 0.02182 0.02192 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02233 Eigenvalues --- 0.02238 0.02241 0.02272 0.02290 0.02442 Eigenvalues --- 0.02486 0.02550 0.03154 0.03535 0.04688 Eigenvalues --- 0.04767 0.04888 0.05269 0.05472 0.05557 Eigenvalues --- 0.05634 0.06055 0.06352 0.06745 0.07202 Eigenvalues --- 0.07316 0.08457 0.08497 0.09362 0.12765 Eigenvalues --- 0.15126 0.15731 0.15771 0.15910 0.15982 Eigenvalues --- 0.15998 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16021 0.16107 0.16152 0.16955 0.18562 Eigenvalues --- 0.19355 0.20601 0.21192 0.22019 0.22183 Eigenvalues --- 0.22697 0.22950 0.23430 0.23662 0.23973 Eigenvalues --- 0.24255 0.24718 0.24956 0.24977 0.25010 Eigenvalues --- 0.25185 0.25408 0.25801 0.25950 0.26803 Eigenvalues --- 0.28105 0.29482 0.29787 0.30164 0.30570 Eigenvalues --- 0.31922 0.33519 0.34396 0.34470 0.34594 Eigenvalues --- 0.34620 0.34823 0.34901 0.34982 0.35290 Eigenvalues --- 0.35361 0.35393 0.35418 0.35431 0.35459 Eigenvalues --- 0.35658 0.35913 0.36000 0.36558 0.37136 Eigenvalues --- 0.40768 0.41406 0.42277 0.42311 0.42721 Eigenvalues --- 0.43058 0.43777 0.45375 0.46254 0.46477 Eigenvalues --- 0.46815 0.46969 0.47162 0.47358 0.47752 Eigenvalues --- 0.47915 0.48363 0.49516 0.51885 0.52492 Eigenvalues --- 0.52669 0.54180 0.54771 0.56153 0.59458 Eigenvalues --- 0.64130 0.67575 1.25820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-9.40350456D-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= 2.08444802D-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 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 -0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 -0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05115 0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 -0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 -0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 -0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 -0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 -0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 -0.00001 -0.00001 -1.55339 D15 2.59041 -0.00000 0.00000 -0.00001 -0.00001 2.59039 D16 0.54158 -0.00000 0.00000 -0.00001 -0.00001 0.54156 D17 1.48099 -0.00000 0.00000 -0.00001 -0.00001 1.48098 D18 -0.65841 -0.00000 0.00000 -0.00001 -0.00001 -0.65842 D19 -2.70724 -0.00000 0.00000 -0.00001 -0.00001 -2.70725 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 0.00000 0.00000 -0.00001 -0.00001 0.94593 D31 3.06815 -0.00000 0.00000 -0.00001 -0.00001 3.06814 D32 -1.10194 -0.00000 0.00000 -0.00001 -0.00001 -1.10195 D33 3.06661 -0.00000 0.00000 -0.00001 -0.00001 3.06660 D34 -1.09437 -0.00000 0.00000 -0.00001 -0.00001 -1.09438 D35 1.01872 -0.00000 0.00000 -0.00001 -0.00001 1.01871 D36 -1.11841 -0.00000 0.00000 -0.00001 -0.00001 -1.11842 D37 1.00379 -0.00000 0.00000 -0.00001 -0.00001 1.00378 D38 3.11689 -0.00000 0.00000 -0.00001 -0.00001 3.11688 D39 -1.04089 -0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99983 D63 2.33833 -0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80525 -0.00000 0.00000 0.00000 0.00000 -0.80525 D65 -1.81010 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00000 0.00000 1.32951 D67 0.27574 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86784 0.00000 0.00000 0.00000 0.00000 -2.86784 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85478 0.00000 0.00000 0.00000 0.00000 2.85479 D74 -0.28467 0.00000 0.00000 0.00000 0.00000 -0.28466 D75 -0.29984 0.00000 0.00000 0.00000 0.00000 -0.29983 D76 2.84390 0.00000 0.00000 0.00000 0.00000 2.84391 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11135 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 -0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 0.00000 0.00000 -0.00000 -0.00000 0.03254 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.958268D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995287 7.984985 6.706997 2 9 0 -2.013258 10.796960 2.824108 3 9 0 2.464995 9.474904 0.055331 4 8 0 1.049347 8.394187 4.508632 5 7 0 1.082634 11.161252 5.094718 6 7 0 2.109820 10.877144 5.921999 7 7 0 2.698314 12.493199 4.451704 8 7 0 -0.529509 7.361458 6.476905 9 7 0 3.814729 4.262552 11.911969 10 6 0 3.050885 11.702708 5.498330 11 6 0 1.451427 12.117190 4.223886 12 6 0 -0.144339 10.404387 5.144983 13 6 0 -0.083830 9.167763 4.205477 14 6 0 -1.387562 8.322387 4.373125 15 6 0 -1.376799 7.100109 3.447921 16 6 0 -1.519751 7.874609 5.800605 17 6 0 -2.201348 7.297029 8.062446 18 6 0 -0.888213 7.035640 7.764942 19 6 0 3.015744 4.734975 11.210632 20 6 0 0.111600 6.450099 8.664306 21 6 0 -0.089920 6.416679 10.052582 22 6 0 0.857135 5.851884 10.892018 23 6 0 2.034208 5.314812 10.349164 24 6 0 2.251432 5.349834 8.964343 25 6 0 1.294783 5.913945 8.134131 26 6 0 0.063570 9.644276 2.769430 27 6 0 1.204415 9.322825 2.034220 28 6 0 1.351650 9.799481 0.739526 29 6 0 0.395575 10.598718 0.128774 30 6 0 -0.748002 10.925733 0.851694 31 6 0 -0.893007 10.448037 2.145212 32 1 0 4.024824 11.739386 5.967506 33 1 0 0.788569 12.504006 3.463079 34 1 0 0.848972 7.941038 5.352918 35 1 0 -2.242251 8.957269 4.125857 36 1 0 -2.739493 7.104866 8.980145 37 1 0 -0.985603 6.851358 10.484962 38 1 0 0.697371 5.831386 11.965101 39 1 0 3.163190 4.933175 8.548629 40 1 0 1.454076 5.936146 7.061427 41 1 0 1.973099 8.705230 2.482050 42 1 0 0.544965 10.954412 -0.884954 43 1 0 -1.528249 11.547350 0.425290 44 1 0 -0.975340 11.056841 4.874945 45 1 0 -0.275463 10.079375 6.178275 46 1 0 -0.498783 6.482918 3.651678 47 1 0 -2.274110 6.495439 3.601926 48 1 0 -1.346566 7.413059 2.401008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893711 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621614 4.241520 4.796238 0.000000 5 N 5.414568 3.856543 5.490912 2.828649 0.000000 6 N 5.919706 5.157822 6.042368 3.047504 1.349156 7 N 7.604435 5.265473 5.337849 4.418623 2.190427 8 N 2.553779 5.229446 7.393938 2.726429 4.352917 9 N 9.344761 12.619554 13.021915 8.917799 10.076275 10 C 7.199897 5.798050 5.910382 3.991486 2.080886 11 C 6.558522 3.963134 5.038437 3.755463 1.344683 12 C 4.052320 3.005567 5.794577 2.422960 1.442510 13 C 4.016609 2.878394 4.880015 1.405139 2.474952 14 C 2.854046 2.985709 5.900325 2.441730 3.831673 15 C 3.744875 3.802753 5.648778 2.947190 5.025300 16 C 1.735205 4.200383 7.172678 2.922229 4.251201 17 C 1.714895 6.302783 9.520072 4.939673 5.875727 18 C 2.541705 6.310713 8.753977 4.025338 5.294810 19 C 8.183996 11.505316 12.133054 7.885008 9.079557 20 C 3.979910 7.584071 9.423500 4.682785 5.989978 21 C 4.700392 8.668156 10.762219 5.995319 6.961772 22 C 6.075004 9.888585 11.538859 6.873708 7.864409 23 C 6.759513 10.151965 11.111028 6.675650 7.918053 24 C 6.290285 9.249932 9.819995 5.528693 7.079030 25 C 4.972989 7.936203 8.906000 4.399554 6.067724 26 C 5.254930 2.375896 3.627928 2.357818 2.957477 27 C 6.423563 3.626350 2.351210 2.647476 3.572295 28 C 7.602563 4.082040 1.346480 4.033906 4.571049 29 C 7.848730 3.620304 2.356024 4.946771 5.044710 30 C 6.926966 2.346885 3.614200 4.797123 4.627089 31 C 5.594290 1.355584 4.073177 3.684670 3.620969 32 H 7.995269 6.872231 6.520334 4.708729 3.122896 33 H 6.727713 3.342533 4.857839 4.248741 2.133473 34 H 4.076001 4.769018 5.747061 0.978935 3.238989 35 H 2.859140 2.265271 6.244621 3.361279 4.105009 36 H 2.450967 7.214968 10.599814 6.001007 6.794075 37 H 4.426845 8.678279 11.294548 6.499066 7.204687 38 H 6.776531 10.749985 12.579440 7.892449 8.703910 39 H 7.115616 9.692767 9.656650 5.724378 7.419377 40 H 4.911231 7.321529 7.913921 3.566866 5.595324 41 H 6.561539 4.514795 2.592937 2.248800 3.694728 42 H 8.887553 4.508484 2.599922 5.991654 6.007358 43 H 7.369022 2.559814 4.514188 5.767159 5.363706 44 H 4.107663 2.313168 6.129201 3.365007 2.072307 45 H 3.473249 3.845165 6.735423 2.717110 2.046700 46 H 4.221814 4.646446 5.538021 2.604617 5.144906 47 H 3.518566 4.379055 6.626814 3.933539 5.938516 48 H 4.646173 3.474806 4.927616 3.338427 5.215941 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431030 6.391795 0.000000 9 N 9.085113 11.164475 7.616794 0.000000 10 C 1.321610 1.358164 5.711679 9.852621 0.000000 11 C 2.203357 1.322124 5.622916 11.242204 2.086688 12 C 2.430738 3.595059 3.343918 9.959340 3.466979 13 C 3.268108 4.342750 2.936112 9.932265 4.233657 14 C 4.599726 5.839198 2.466887 10.018995 5.691438 15 C 5.704697 6.833706 3.156097 10.326848 6.707643 16 C 4.712085 6.398671 1.304333 8.879888 5.969625 17 C 5.998742 8.002770 2.305024 7.760159 7.319197 18 C 5.209779 7.322955 1.376178 6.856057 6.514257 19 C 8.155770 10.294363 6.471121 1.163372 9.010046 20 C 5.577801 7.807443 2.454857 5.389419 6.800933 21 C 6.465008 8.721708 3.724421 4.831549 7.651664 22 C 7.177991 9.432638 4.867732 3.509079 8.254486 23 C 7.109504 9.313985 5.075016 2.592271 8.085136 24 C 6.310869 8.461163 4.238822 3.509214 7.280891 25 C 5.494648 7.669208 2.858274 4.832110 6.598569 26 C 3.955476 4.229454 4.394129 11.252563 4.539613 27 C 4.283747 4.257608 5.156637 11.401317 4.590572 28 C 5.347354 4.780155 6.511546 12.710146 5.399619 29 C 6.047943 5.251608 7.185709 13.808740 6.091108 30 C 5.820438 5.224377 6.662942 13.694750 6.051980 31 C 4.844091 4.732883 5.331291 12.482489 5.326526 32 H 2.100660 2.150703 6.337798 9.554257 1.081679 33 H 3.230893 2.150493 6.104611 12.184537 3.146808 34 H 3.245660 4.995440 1.870687 8.083819 4.361161 35 H 5.084542 6.084255 3.317759 10.924784 6.118693 36 H 6.862811 8.894417 3.349041 7.722187 8.172616 37 H 6.827095 9.044435 4.066047 5.637504 8.043340 38 H 7.998360 10.238880 5.828091 3.490270 9.046024 39 H 6.583277 8.611322 4.881048 3.490887 7.425867 40 H 5.112901 7.166152 2.511531 5.648129 6.184359 41 H 4.070522 4.330610 4.901800 10.585479 4.386849 42 H 6.984937 5.956903 8.262008 14.806538 6.898253 43 H 6.625597 5.913584 7.425713 14.613675 6.835813 44 H 3.262947 3.967113 4.052271 10.891594 4.125074 45 H 2.528179 4.201302 2.746050 9.134568 3.763259 46 H 5.591815 6.854557 2.958832 9.579604 6.576965 47 H 6.618226 7.837107 3.472625 10.541184 7.685542 48 H 6.028587 6.809863 4.157304 11.270450 6.879830 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325127 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811376 3.913723 2.553596 1.532998 0.000000 16 C 5.414189 2.953198 2.505704 1.501892 2.481009 17 C 7.163187 4.732710 4.781186 3.914677 4.691747 18 C 6.620811 4.331973 4.226438 3.661897 4.345059 19 C 10.283910 8.883718 8.850377 8.888765 9.227566 20 C 7.323141 5.299767 5.225424 4.916014 5.463380 21 C 8.297305 6.323709 6.461977 6.129587 6.763481 22 C 9.169036 7.399773 7.522653 7.323798 7.871665 23 C 9.172296 7.598245 7.554880 7.514457 7.902493 24 C 8.301147 6.773162 6.532751 6.569447 6.830697 25 C 7.334494 5.583023 5.284149 5.209677 5.523124 26 C 3.186988 2.502848 1.520204 2.534761 3.001300 27 C 3.558670 3.558899 2.529422 3.631762 3.688046 28 C 4.185988 4.691689 3.804272 4.784154 4.697494 29 C 4.493387 5.048924 4.347064 5.135735 5.137929 30 C 4.198659 4.366755 3.844404 4.425711 4.665960 31 C 3.550117 3.092092 2.557060 3.118744 3.624876 32 H 3.131345 4.454288 5.157425 6.596352 7.553061 33 H 1.080664 2.847371 3.527428 4.801007 5.821610 34 H 4.367827 2.664205 1.921353 2.471337 3.047988 35 H 4.861890 2.744814 2.170122 1.093028 2.158158 36 H 8.081410 5.685958 5.839995 4.953252 5.697583 37 H 8.536344 6.468934 6.753581 6.299210 7.052294 38 H 10.000317 8.254381 8.482538 8.257732 8.857437 39 H 8.558248 7.242839 6.880251 7.044923 7.164100 40 H 6.801246 5.117896 4.578751 4.582141 4.735619 41 H 3.866214 3.802880 2.723067 3.875149 3.838117 42 H 5.317328 6.094080 5.431388 6.189475 6.109225 43 H 4.861329 5.049463 4.694528 5.099566 5.379330 44 H 2.727162 1.090495 2.193534 2.810515 4.225317 45 H 3.309754 1.091108 2.181671 2.753604 4.188532 46 H 5.989638 4.211118 2.772594 2.166578 1.092407 47 H 6.772779 4.711350 3.507551 2.172200 1.092936 48 H 5.768925 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217350 5.715419 10.201493 6.704822 27 C 4.868682 7.214054 6.515480 10.418053 7.307862 28 C 6.128996 8.515351 7.874787 11.749999 8.692423 29 C 6.577151 8.977099 8.523773 12.808449 9.494577 30 C 5.864868 8.202112 7.933819 12.641158 9.044729 31 C 4.514115 6.830392 6.574636 11.406106 7.713062 32 H 6.760671 7.930228 7.035193 8.807405 7.110739 33 H 5.676591 7.563490 7.156860 11.195657 8.010046 34 H 2.411573 4.130464 3.107316 7.020438 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611673 2.942314 37 H 4.824474 2.746860 2.727994 4.584370 2.163250 38 H 6.862317 5.077539 4.648186 2.673236 3.408985 39 H 6.175242 5.882385 4.631241 2.673440 3.409786 40 H 3.767088 4.026930 2.681443 4.593204 2.153046 41 H 4.889043 7.109842 6.235671 9.645630 6.838939 42 H 7.644929 10.048614 9.603722 13.823507 10.567166 43 H 6.510231 8.766096 8.639194 13.541785 9.826111 44 H 3.358547 5.079315 4.952750 9.799779 6.063231 45 H 2.559664 3.873058 3.486731 8.044829 4.416086 46 H 2.756277 4.797538 4.168465 8.517335 5.049761 47 H 2.702842 4.532557 4.420772 9.432613 5.596549 48 H 3.435154 5.726778 5.396695 10.188786 6.502495 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386596 0.000000 26 C 7.967763 8.999357 8.948745 7.848944 6.649156 27 C 8.626420 9.519907 9.267740 8.056519 6.988386 28 C 10.012716 10.904181 10.626536 9.394497 8.353490 29 C 10.779941 11.772549 11.621582 10.443288 9.318875 30 C 10.267472 11.363473 11.376513 10.290885 9.073306 31 C 8.911975 10.034651 10.110559 9.076327 7.823782 32 H 7.870843 8.303478 8.027242 7.276835 6.788457 33 H 9.013814 9.972190 10.032661 9.142540 8.093447 34 H 5.029118 5.919988 5.767522 4.660860 3.470302 35 H 6.798029 8.064152 8.383623 7.524474 6.151316 36 H 2.940062 4.261568 5.278895 5.290531 4.290619 37 H 1.085424 2.135492 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173523 8.950672 8.566805 7.304538 6.340143 42 H 11.858490 12.838626 12.658133 11.460016 10.359171 43 H 11.003514 12.152398 12.248220 11.207614 9.956455 44 H 7.008780 8.164234 8.485007 7.726911 6.498087 45 H 5.334794 6.432249 6.740323 6.042841 4.862288 46 H 6.414291 7.393189 7.255124 6.088675 4.861378 47 H 6.810863 7.960169 8.092014 7.109743 5.797932 48 H 7.817833 8.910152 8.888501 7.764010 6.487894 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505334 5.409733 6.183920 6.968742 7.043681 33 H 3.030647 3.512047 3.879337 3.860331 3.416333 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048220 5.009260 5.062525 4.102168 36 H 7.271777 8.289730 9.586772 10.019103 9.199824 37 H 8.272278 9.073002 10.446420 11.099594 10.462162 38 H 9.974978 10.538958 11.924235 12.763901 12.310535 39 H 8.074730 8.095885 9.377883 10.519127 10.509566 40 H 5.839946 6.066691 7.409607 8.421501 8.264739 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740049 3.978425 4.908923 4.961394 4.031802 45 H 3.453183 4.464929 5.683821 6.108721 5.414063 46 H 3.329984 3.685394 4.785846 5.490951 5.257435 47 H 4.009111 4.748889 5.679451 6.002242 5.433257 48 H 2.665061 3.207685 3.966850 4.283285 3.885554 31 32 33 34 35 31 C 0.000000 32 H 6.361020 0.000000 33 H 2.965043 4.162949 0.000000 34 H 4.428195 4.989108 4.939212 0.000000 35 H 2.822375 7.099865 4.712164 3.477652 0.000000 36 H 7.829597 8.735602 8.487399 5.170400 5.219458 37 H 9.082736 8.330942 9.187325 5.557961 6.815587 38 H 10.966904 9.052488 10.808170 6.942231 8.936792 39 H 9.373910 7.330014 9.424390 4.961392 8.060585 40 H 7.073551 6.440730 7.518496 2.702729 5.604247 41 H 3.371261 5.056094 4.098320 3.176404 4.531535 42 H 3.392062 7.725401 4.622334 6.934255 6.071687 43 H 2.137792 7.847908 3.938400 6.552723 4.573021 44 H 2.798011 5.163448 2.683100 3.642087 2.564060 45 H 4.096690 4.614382 3.792531 2.553047 3.056108 46 H 4.259932 7.311398 6.160061 2.614723 3.063811 47 H 4.433113 8.530622 6.745528 3.861265 2.517166 48 H 3.079324 7.764589 5.621791 3.716574 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324838 0.000000 38 H 4.726918 2.462429 0.000000 39 H 6.304294 4.964000 4.308053 0.000000 40 H 4.757458 4.302352 4.962821 2.477659 0.000000 41 H 8.185043 8.731401 9.990732 7.242106 5.376608 42 H 11.087237 12.184115 13.834468 11.493602 9.442163 43 H 9.715365 11.115026 13.068774 11.478046 9.187937 44 H 5.965149 7.011310 8.965135 8.253646 6.074889 45 H 4.771752 5.428806 7.244250 6.627690 4.575762 46 H 5.813790 6.860503 8.424267 6.308081 3.967241 47 H 5.432607 7.011641 8.900188 7.514970 5.116671 48 H 6.732033 8.111480 9.907130 8.017541 5.634214 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466466 5.958041 4.510625 0.000000 45 H 4.539425 7.164355 6.068052 1.773115 0.000000 46 H 3.523763 6.454820 6.092442 4.758599 4.400916 47 H 4.916918 6.925439 6.014077 4.910578 4.845282 48 H 3.563208 5.188122 4.585721 4.419879 4.745972 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326837 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8433302076 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7889215963 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1629 133. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2768 367. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000219 -0.000003025 -0.000001870 2 9 -0.000000528 -0.000001613 -0.000000995 3 9 0.000002134 0.000002588 0.000001274 4 8 0.000000585 0.000000799 0.000000265 5 7 -0.000001998 0.000000868 0.000000717 6 7 -0.000002160 0.000001329 0.000001365 7 7 -0.000003026 0.000002226 0.000001758 8 7 0.000000391 -0.000000921 -0.000000600 9 7 0.000000131 0.000002052 0.000001267 10 6 -0.000002767 0.000002219 0.000001962 11 6 -0.000002376 0.000001129 0.000001095 12 6 -0.000001467 -0.000000411 0.000000025 13 6 0.000000164 -0.000000188 -0.000000146 14 6 0.000000769 -0.000001334 -0.000000951 15 6 0.000002312 -0.000001118 -0.000001087 16 6 0.000000364 -0.000001642 -0.000001124 17 6 -0.000000356 -0.000002523 -0.000001573 18 6 0.000000050 -0.000001372 -0.000000819 19 6 0.000000193 0.000001442 0.000000946 20 6 0.000000037 -0.000000636 -0.000000409 21 6 -0.000000689 -0.000000991 -0.000000588 22 6 -0.000000614 -0.000000345 -0.000000104 23 6 0.000000031 0.000000776 0.000000482 24 6 0.000000802 0.000001137 0.000000567 25 6 0.000000746 0.000000436 0.000000144 26 6 0.000000533 0.000000134 0.000000035 27 6 0.000001202 0.000001223 0.000000562 28 6 0.000001397 0.000001547 0.000000779 29 6 0.000001140 0.000000810 0.000000315 30 6 0.000000462 -0.000000266 -0.000000240 31 6 0.000000102 -0.000000572 -0.000000415 32 1 -0.000002993 0.000003082 0.000002454 33 1 -0.000002269 0.000000655 0.000000878 34 1 0.000000559 0.000000420 0.000000220 35 1 0.000000352 -0.000002018 -0.000001335 36 1 -0.000000675 -0.000003129 -0.000001854 37 1 -0.000001288 -0.000001832 -0.000000954 38 1 -0.000001209 -0.000000612 -0.000000186 39 1 0.000001395 0.000001962 0.000001023 40 1 0.000001335 0.000000727 0.000000233 41 1 0.000001451 0.000001820 0.000000918 42 1 0.000001351 0.000001080 0.000000471 43 1 0.000000133 -0.000000874 -0.000000575 44 1 -0.000001848 -0.000001050 -0.000000341 45 1 -0.000001699 -0.000000572 -0.000000080 46 1 0.000002728 -0.000000455 -0.000000740 47 1 0.000002731 -0.000001969 -0.000001701 48 1 0.000002603 -0.000000995 -0.000001069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003129 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 0.000000172 RMS 0.000000034 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= 4.59D-11 DEPred=-2.96D-12 R=-1.55D+01 Trust test=-1.55D+01 RLast= 4.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00232 0.00291 0.00333 0.00457 0.00706 Eigenvalues --- 0.00876 0.00964 0.01475 0.01584 0.01655 Eigenvalues --- 0.01809 0.01900 0.02046 0.02064 0.02125 Eigenvalues --- 0.02137 0.02157 0.02171 0.02181 0.02192 Eigenvalues --- 0.02197 0.02206 0.02216 0.02225 0.02233 Eigenvalues --- 0.02238 0.02241 0.02272 0.02291 0.02439 Eigenvalues --- 0.02488 0.02561 0.03155 0.03536 0.04692 Eigenvalues --- 0.04768 0.04894 0.05268 0.05464 0.05553 Eigenvalues --- 0.05635 0.06051 0.06344 0.06738 0.07200 Eigenvalues --- 0.07307 0.08485 0.08497 0.09365 0.12768 Eigenvalues --- 0.15046 0.15720 0.15736 0.15906 0.15982 Eigenvalues --- 0.15998 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16021 0.16104 0.16148 0.16961 0.18546 Eigenvalues --- 0.19262 0.20555 0.21146 0.22013 0.22151 Eigenvalues --- 0.22675 0.22952 0.23419 0.23671 0.23974 Eigenvalues --- 0.24259 0.24715 0.24956 0.24975 0.25013 Eigenvalues --- 0.25180 0.25417 0.25806 0.25935 0.26837 Eigenvalues --- 0.28164 0.29542 0.29824 0.30163 0.30566 Eigenvalues --- 0.31821 0.33526 0.34392 0.34469 0.34588 Eigenvalues --- 0.34606 0.34824 0.34886 0.34989 0.35290 Eigenvalues --- 0.35361 0.35392 0.35414 0.35431 0.35458 Eigenvalues --- 0.35657 0.35914 0.35991 0.36576 0.37126 Eigenvalues --- 0.40796 0.41415 0.42266 0.42304 0.42715 Eigenvalues --- 0.43070 0.43769 0.45375 0.46191 0.46470 Eigenvalues --- 0.46803 0.46957 0.47146 0.47357 0.47739 Eigenvalues --- 0.47915 0.48354 0.49533 0.51673 0.52346 Eigenvalues --- 0.52632 0.54206 0.54733 0.56131 0.59421 Eigenvalues --- 0.63898 0.67450 1.25795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.63198259D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32216034D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001958 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05115 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 -0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 -0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 -0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 -0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 -0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09593 0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55339 0.00000 0.00000 0.00001 0.00001 -1.55337 D15 2.59039 0.00000 0.00000 0.00002 0.00002 2.59041 D16 0.54156 0.00000 0.00000 0.00002 0.00002 0.54158 D17 1.48098 0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65842 0.00000 0.00000 0.00002 0.00002 -0.65840 D19 -2.70725 0.00000 0.00000 0.00002 0.00002 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94593 -0.00000 0.00000 0.00001 0.00001 0.94595 D31 3.06814 0.00000 0.00000 0.00001 0.00001 3.06815 D32 -1.10195 0.00000 0.00000 0.00001 0.00001 -1.10194 D33 3.06660 -0.00000 0.00000 0.00001 0.00001 3.06661 D34 -1.09438 0.00000 0.00000 0.00001 0.00001 -1.09437 D35 1.01871 0.00000 0.00000 0.00001 0.00001 1.01872 D36 -1.11842 0.00000 0.00000 0.00001 0.00001 -1.11841 D37 1.00378 0.00000 0.00000 0.00001 0.00001 1.00380 D38 3.11688 0.00000 0.00000 0.00001 0.00001 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 -0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 -0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86784 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00001 -0.00001 2.85477 D74 -0.28466 -0.00000 0.00000 -0.00001 -0.00001 -0.28467 D75 -0.29983 -0.00000 0.00000 -0.00001 -0.00001 -0.29985 D76 2.84391 -0.00000 0.00000 -0.00001 -0.00001 2.84389 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 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 0.000020 0.000004 NO Predicted change in Energy=-6.566441D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995282 7.984995 6.707002 2 9 0 -2.013256 10.796953 2.824106 3 9 0 2.465010 9.474913 0.055343 4 8 0 1.049351 8.394185 4.508636 5 7 0 1.082627 11.161261 5.094711 6 7 0 2.109831 10.877152 5.921970 7 7 0 2.698282 12.493232 4.451685 8 7 0 -0.529509 7.361452 6.476906 9 7 0 3.814719 4.262528 11.911968 10 6 0 3.050879 11.702731 5.498296 11 6 0 1.451395 12.117213 4.223885 12 6 0 -0.144338 10.404384 5.144987 13 6 0 -0.083827 9.167761 4.205480 14 6 0 -1.387558 8.322383 4.373126 15 6 0 -1.376791 7.100104 3.447924 16 6 0 -1.519749 7.874607 5.800607 17 6 0 -2.201345 7.297039 8.062451 18 6 0 -0.888213 7.035640 7.764945 19 6 0 3.015735 4.734956 11.210632 20 6 0 0.111599 6.450095 8.664309 21 6 0 -0.089912 6.416693 10.052586 22 6 0 0.857140 5.851892 10.892021 23 6 0 2.034201 5.314798 10.349165 24 6 0 2.251416 5.349802 8.964342 25 6 0 1.294770 5.913919 8.134131 26 6 0 0.063575 9.644275 2.769434 27 6 0 1.204424 9.322828 2.034227 28 6 0 1.351662 9.799486 0.739535 29 6 0 0.395586 10.598721 0.128779 30 6 0 -0.747994 10.925731 0.851696 31 6 0 -0.893002 10.448033 2.145214 32 1 0 4.024827 11.739413 5.967455 33 1 0 0.788521 12.504032 3.463093 34 1 0 0.848974 7.941033 5.352920 35 1 0 -2.242248 8.957263 4.125856 36 1 0 -2.739489 7.104881 8.980151 37 1 0 -0.985586 6.851390 10.484967 38 1 0 0.697384 5.831409 11.965106 39 1 0 3.163166 4.933126 8.548626 40 1 0 1.454055 5.936107 7.061425 41 1 0 1.973108 8.705235 2.482059 42 1 0 0.544978 10.954416 -0.884947 43 1 0 -1.528242 11.547346 0.425290 44 1 0 -0.975347 11.056831 4.874955 45 1 0 -0.275451 10.079371 6.178280 46 1 0 -0.498775 6.482914 3.651684 47 1 0 -2.274101 6.495433 3.601927 48 1 0 -1.346555 7.413053 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893706 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621613 4.241520 4.796236 0.000000 5 N 5.414563 3.856535 5.490900 2.828658 0.000000 6 N 5.919715 5.157813 6.042329 3.047501 1.349156 7 N 7.604428 5.265451 5.337835 4.418643 2.190427 8 N 2.553779 5.229448 7.393939 2.726431 4.352930 9 N 9.344761 12.619558 13.021914 8.917801 10.076301 10 C 7.199903 5.798033 5.910342 3.991494 2.080886 11 C 6.558509 3.963115 5.038443 3.755485 1.344683 12 C 4.052310 3.005571 5.794574 2.422960 1.442510 13 C 4.016605 2.878395 4.880015 1.405139 2.474953 14 C 2.854046 2.985709 5.900327 2.441730 3.831675 15 C 3.744881 3.802753 5.648784 2.947188 5.025300 16 C 1.735205 4.200383 7.172680 2.922229 4.251206 17 C 1.714895 6.302780 9.520073 4.939671 5.875727 18 C 2.541705 6.310712 8.753977 4.025338 5.294819 19 C 8.183995 11.505320 12.133053 7.885010 9.079582 20 C 3.979910 7.584072 9.423500 4.682785 5.989993 21 C 4.700392 8.668152 10.762212 5.995313 6.961774 22 C 6.075005 9.888582 11.538853 6.873704 7.864417 23 C 6.759513 10.151967 11.111027 6.675652 7.918075 24 C 6.290284 9.249939 9.820001 5.528701 7.079065 25 C 4.972987 7.936209 8.906007 4.399564 6.067757 26 C 5.254927 2.375896 3.627928 2.357817 2.957470 27 C 6.423562 3.626350 2.351210 2.647475 3.572287 28 C 7.602563 4.082040 1.346480 4.033905 4.571036 29 C 7.848730 3.620304 2.356024 4.946770 5.044696 30 C 6.926964 2.346885 3.614200 4.797122 4.627075 31 C 5.594287 1.355584 4.073177 3.684670 3.620958 32 H 7.995281 6.872213 6.520280 4.708733 3.122896 33 H 6.727689 3.342510 4.857874 4.248769 2.133473 34 H 4.076000 4.769019 5.747059 0.978935 3.239002 35 H 2.859139 2.265270 6.244623 3.361279 4.105007 36 H 2.450968 7.214964 10.599814 6.001005 6.794074 37 H 4.426846 8.678270 11.294536 6.499055 7.204675 38 H 6.776531 10.749980 12.579430 7.892442 8.703910 39 H 7.115615 9.692778 9.656662 5.724392 7.419423 40 H 4.911228 7.321540 7.913935 3.566884 5.595370 41 H 6.561539 4.514795 2.592937 2.248799 3.694722 42 H 8.887552 4.508484 2.599922 5.991654 6.007342 43 H 7.369019 2.559813 4.514188 5.767159 5.363691 44 H 4.107641 2.313174 6.129207 3.365007 2.072306 45 H 3.473246 3.845175 6.735418 2.717106 2.046701 46 H 4.221820 4.646447 5.538027 2.604614 5.144909 47 H 3.518577 4.379054 6.626819 3.933537 5.938517 48 H 4.646178 3.474806 4.927622 3.338423 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431052 6.391817 0.000000 9 N 9.085151 11.164531 7.616793 0.000000 10 C 1.321610 1.358164 5.711704 9.852678 0.000000 11 C 2.203357 1.322123 5.622932 11.242242 2.086688 12 C 2.430738 3.595058 3.343920 9.959345 3.466979 13 C 3.268102 4.342753 2.936114 9.932267 4.233654 14 C 4.599728 5.839199 2.466886 10.018994 5.691440 15 C 5.704693 6.833710 3.156093 10.326841 6.707642 16 C 4.712097 6.398678 1.304333 8.879887 5.969638 17 C 5.998759 8.002775 2.305024 7.760158 7.319213 18 C 5.209802 7.322974 1.376178 6.856057 6.514283 19 C 8.155807 10.294416 6.471120 1.163372 9.010101 20 C 5.577830 7.807473 2.454856 5.389419 6.800970 21 C 6.465026 8.721723 3.724420 4.831549 7.651688 22 C 7.178014 9.432663 4.867731 3.509080 8.254519 23 C 7.109540 9.314032 5.075016 2.592271 8.085187 24 C 6.310917 8.461226 4.238822 3.509214 7.280956 25 C 5.494694 7.669264 2.858275 4.832110 6.598628 26 C 3.955456 4.229445 4.394131 11.252564 4.539594 27 C 4.283717 4.257602 5.156638 11.401317 4.590545 28 C 5.347319 4.780138 6.511547 12.710146 5.399582 29 C 6.047910 5.251580 7.185710 13.808741 6.091069 30 C 5.820412 5.224347 6.662943 13.694752 6.051946 31 C 4.844073 4.732861 5.331292 12.482492 5.326502 32 H 2.100660 2.150703 6.337828 9.554328 1.081679 33 H 3.230893 2.150493 6.104621 12.184570 3.146807 34 H 3.245670 4.995466 1.870688 8.083820 4.361180 35 H 5.084544 6.084249 3.317759 10.924785 6.118691 36 H 6.862828 8.894419 3.349041 7.722186 8.172632 37 H 6.827101 9.044432 4.066044 5.637505 8.043348 38 H 7.998376 10.238895 5.828090 3.490270 9.046048 39 H 6.583334 8.611403 4.881049 3.490887 7.425946 40 H 5.112957 7.166222 2.511533 5.648129 6.184430 41 H 4.070492 4.330615 4.901801 10.585479 4.386828 42 H 6.984902 5.956871 8.262009 14.806539 6.898210 43 H 6.625573 5.913549 7.425714 14.613677 6.835779 44 H 3.262950 3.967109 4.052264 10.891595 4.125074 45 H 2.528185 4.201303 2.746053 9.134568 3.763263 46 H 5.591811 6.854568 2.958827 9.579595 6.576968 47 H 6.618227 7.837109 3.472621 10.541175 7.685544 48 H 6.028577 6.809860 4.157301 11.270442 6.879821 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325134 1.554211 0.000000 14 C 4.741589 2.544817 1.562845 0.000000 15 C 5.811380 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953196 2.505704 1.501892 2.481009 17 C 7.163183 4.732702 4.781183 3.914677 4.691751 18 C 6.620820 4.331970 4.226437 3.661897 4.345059 19 C 10.283945 8.883723 8.850379 8.888764 9.227559 20 C 7.323159 5.299767 5.225424 4.916013 5.463377 21 C 8.297308 6.323699 6.461971 6.129585 6.763481 22 C 9.169048 7.399766 7.522648 7.323796 7.871662 23 C 9.172327 7.598249 7.554881 7.514456 7.902487 24 C 8.301194 6.773175 6.532758 6.569447 6.830688 25 C 7.334536 5.583036 5.284157 5.209678 5.523116 26 C 3.186988 2.502848 1.520204 2.534762 3.001301 27 C 3.558677 3.558897 2.529422 3.631764 3.688050 28 C 4.185989 4.691687 3.804271 4.784156 4.697498 29 C 4.493377 5.048923 4.347065 5.135737 5.137933 30 C 4.198643 4.366755 3.844404 4.425713 4.665962 31 C 3.550104 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157420 6.596354 7.553059 33 H 1.080664 2.847369 3.527440 4.801007 5.821618 34 H 4.367850 2.664208 1.921353 2.471336 3.047983 35 H 4.861882 2.744816 2.170122 1.093028 2.158158 36 H 8.081402 5.685949 5.839992 4.953252 5.697588 37 H 8.536329 6.468914 6.753569 6.299206 7.052296 38 H 10.000319 8.254369 8.482531 8.257729 8.857436 39 H 8.558310 7.242859 6.880263 7.044924 7.164089 40 H 6.801303 5.117919 4.578765 4.582143 4.735606 41 H 3.866230 3.802877 2.723067 3.875151 3.838120 42 H 5.317316 6.094079 5.431388 6.189477 6.109230 43 H 4.861307 5.049464 4.694528 5.099567 5.379332 44 H 2.727156 1.090495 2.193534 2.810508 4.225312 45 H 3.309752 1.091108 2.181672 2.753610 4.188535 46 H 5.989650 4.211117 2.772593 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768927 4.233532 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716914 3.032127 2.500736 3.716767 1.403224 22 C 5.971891 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942896 3.760036 2.451131 2.424764 25 C 4.148632 3.760449 2.481929 3.717060 1.403020 26 C 3.850539 6.217348 5.715418 10.201494 6.704822 27 C 4.868684 7.214053 6.515480 10.418053 7.307862 28 C 6.128998 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977099 8.523773 12.808450 9.494578 30 C 5.864868 8.202111 7.933819 12.641159 9.044730 31 C 4.514115 6.830390 6.574635 11.406108 7.713063 32 H 6.760687 7.930253 7.035226 8.807474 7.110785 33 H 5.676588 7.563476 7.156861 11.195686 8.010057 34 H 2.411573 4.130464 3.107317 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824472 2.746863 2.727993 4.584371 2.163250 38 H 6.862316 5.077540 4.648186 2.673236 3.408985 39 H 6.175242 5.882383 4.631241 2.673440 3.409785 40 H 3.767089 4.026927 2.681442 4.593204 2.153046 41 H 4.889045 7.109842 6.235671 9.645630 6.838939 42 H 7.644930 10.048613 9.603722 13.823507 10.567167 43 H 6.510231 8.766094 8.639193 13.541787 9.826112 44 H 3.358535 5.079295 4.952738 9.799778 6.063223 45 H 2.559668 3.873054 3.486729 8.044828 4.416084 46 H 2.756278 4.797542 4.168463 8.517326 5.049757 47 H 2.702843 4.532564 4.420773 9.432605 5.596546 48 H 3.435154 5.726782 5.396694 10.188779 6.502492 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967757 8.999352 8.948746 7.848950 6.649163 27 C 8.626413 9.519901 9.267741 8.056526 6.988394 28 C 10.012710 10.904175 10.626536 9.394503 8.353497 29 C 10.779935 11.772544 11.621582 10.443295 9.318881 30 C 10.267467 11.363469 11.376515 10.290892 9.073312 31 C 8.911969 10.034648 10.110561 9.076334 7.823789 32 H 7.870878 8.303523 8.027306 7.276912 6.788525 33 H 9.013809 9.972193 10.032686 9.142581 8.093483 34 H 5.029113 5.919984 5.767524 4.660867 3.470311 35 H 6.798027 8.064151 8.383623 7.524476 6.151317 36 H 2.940064 4.261569 5.278893 5.290528 4.290616 37 H 1.085424 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173516 8.950666 8.566805 7.304545 6.340150 42 H 11.858484 12.838620 12.658133 11.460022 10.359178 43 H 11.003509 12.152395 12.248222 11.207621 9.956461 44 H 7.008762 8.164220 8.485004 7.726918 6.498092 45 H 5.334781 6.432239 6.740321 6.042849 4.862298 46 H 6.414289 7.393185 7.255116 6.088664 4.861367 47 H 6.810865 7.960169 8.092008 7.109731 5.797920 48 H 7.817832 8.910149 8.888495 7.764001 6.487886 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505311 5.409698 6.183873 6.968694 7.043642 33 H 3.030663 3.512078 3.879364 3.860344 3.416329 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102168 36 H 7.271774 8.289729 9.586771 10.019102 9.199822 37 H 8.272266 9.072990 10.446408 11.099583 10.462151 38 H 9.974970 10.538949 11.924226 12.763893 12.310528 39 H 8.074741 8.095897 9.377895 10.519139 10.509578 40 H 5.839960 6.066705 7.409621 8.421514 8.264751 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978429 4.908929 4.961401 4.031809 45 H 3.453184 4.464925 5.683817 6.108721 5.414066 46 H 3.329986 3.685399 4.785852 5.490956 5.257439 47 H 4.009112 4.748893 5.679455 6.002246 5.433260 48 H 2.665062 3.207689 3.966855 4.283290 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.360993 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989127 4.939237 0.000000 35 H 2.822375 7.099864 4.712152 3.477652 0.000000 36 H 7.829595 8.735628 8.487379 5.170399 5.219459 37 H 9.082725 8.330961 9.187302 5.557952 6.815584 38 H 10.966897 9.052524 10.808164 6.942225 8.936791 39 H 9.373921 7.330106 9.424447 4.961404 8.060588 40 H 7.073563 6.440807 7.518548 2.702747 5.604249 41 H 3.371261 5.056063 4.098357 3.176402 4.531536 42 H 3.392062 7.725347 4.622345 6.934254 6.071688 43 H 2.137792 7.847869 3.938386 6.552724 4.573021 44 H 2.798017 5.163449 2.683090 3.642086 2.564054 45 H 4.096694 4.614388 3.792526 2.553045 3.056118 46 H 4.259934 7.311399 6.160077 2.614717 3.063811 47 H 4.433113 8.530624 6.745531 3.861261 2.517166 48 H 3.079326 7.764577 5.621800 3.716569 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726921 2.462430 0.000000 39 H 6.304290 4.964000 4.308053 0.000000 40 H 4.757453 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731389 9.990722 7.242119 5.376624 42 H 11.087236 12.184104 13.834460 11.493613 9.442175 43 H 9.715362 11.115015 13.068767 11.478057 9.187948 44 H 5.965128 7.011282 8.965116 8.253660 6.074904 45 H 4.771746 5.428785 7.244235 6.627705 4.575782 46 H 5.813795 6.860504 8.424265 6.308066 3.967226 47 H 5.432615 7.011649 8.900192 7.514953 5.116652 48 H 6.732037 8.111480 9.907128 8.017531 5.634204 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958049 4.510633 0.000000 45 H 4.539418 7.164355 6.068057 1.773115 0.000000 46 H 3.523768 6.454825 6.092445 4.758595 4.400916 47 H 4.916922 6.925444 6.014079 4.910572 4.845287 48 H 3.563211 5.188128 4.585723 4.419877 4.745975 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431697166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887610853 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000007 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 619. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2254 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 619. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2427 95. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000269 -0.000002998 -0.000001878 2 9 -0.000000493 -0.000001635 -0.000000911 3 9 0.000002108 0.000002578 0.000001283 4 8 0.000000664 0.000000690 0.000000467 5 7 -0.000002051 0.000000630 0.000000831 6 7 -0.000002356 0.000001561 0.000001213 7 7 -0.000002730 0.000002189 0.000001812 8 7 0.000000411 -0.000000833 -0.000000643 9 7 0.000000124 0.000002069 0.000001246 10 6 -0.000002728 0.000002274 0.000001983 11 6 -0.000002461 0.000001038 0.000001148 12 6 -0.000001371 -0.000000322 -0.000000007 13 6 0.000000031 -0.000000155 -0.000000157 14 6 0.000000782 -0.000001268 -0.000000982 15 6 0.000002296 -0.000001215 -0.000001155 16 6 0.000000479 -0.000001685 -0.000001038 17 6 -0.000000312 -0.000002563 -0.000001518 18 6 0.000000052 -0.000001375 -0.000000926 19 6 0.000000259 0.000001384 0.000001051 20 6 0.000000031 -0.000000650 -0.000000461 21 6 -0.000000673 -0.000001038 -0.000000531 22 6 -0.000000806 -0.000000262 -0.000000065 23 6 0.000000093 0.000000769 0.000000376 24 6 0.000000823 0.000001152 0.000000492 25 6 0.000000737 0.000000482 0.000000165 26 6 0.000000486 0.000000149 -0.000000003 27 6 0.000001125 0.000001235 0.000000633 28 6 0.000001490 0.000001539 0.000000704 29 6 0.000001112 0.000000810 0.000000316 30 6 0.000000402 -0.000000263 -0.000000220 31 6 0.000000189 -0.000000592 -0.000000363 32 1 -0.000003007 0.000003087 0.000002456 33 1 -0.000002328 0.000000689 0.000000775 34 1 0.000000562 0.000000483 0.000000166 35 1 0.000000347 -0.000002001 -0.000001325 36 1 -0.000000725 -0.000003113 -0.000001870 37 1 -0.000001285 -0.000001864 -0.000000940 38 1 -0.000001215 -0.000000633 -0.000000169 39 1 0.000001418 0.000001978 0.000001019 40 1 0.000001362 0.000000726 0.000000254 41 1 0.000001457 0.000001825 0.000000896 42 1 0.000001356 0.000001085 0.000000449 43 1 0.000000147 -0.000000870 -0.000000582 44 1 -0.000001851 -0.000001016 -0.000000351 45 1 -0.000001719 -0.000000665 -0.000000147 46 1 0.000002707 -0.000000448 -0.000000739 47 1 0.000002731 -0.000001958 -0.000001694 48 1 0.000002598 -0.000001001 -0.000001061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003113 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 0.000000170 RMS 0.000000035 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= 4.55D-13 DEPred=-6.57D-12 R=-6.93D-02 Trust test=-6.93D-02 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00203 0.00284 0.00324 0.00444 0.00763 Eigenvalues --- 0.00866 0.00962 0.01469 0.01588 0.01656 Eigenvalues --- 0.01810 0.01900 0.02047 0.02064 0.02125 Eigenvalues --- 0.02137 0.02157 0.02170 0.02182 0.02192 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02233 Eigenvalues --- 0.02237 0.02242 0.02272 0.02290 0.02444 Eigenvalues --- 0.02486 0.02545 0.03154 0.03535 0.04688 Eigenvalues --- 0.04770 0.04890 0.05273 0.05477 0.05558 Eigenvalues --- 0.05634 0.06060 0.06342 0.06750 0.07206 Eigenvalues --- 0.07334 0.08466 0.08503 0.09362 0.12785 Eigenvalues --- 0.15186 0.15727 0.15771 0.15923 0.15983 Eigenvalues --- 0.15998 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16022 0.16108 0.16149 0.16994 0.18569 Eigenvalues --- 0.19392 0.20560 0.21185 0.22019 0.22164 Eigenvalues --- 0.22677 0.22947 0.23428 0.23667 0.23977 Eigenvalues --- 0.24262 0.24716 0.24952 0.24978 0.25011 Eigenvalues --- 0.25184 0.25419 0.25802 0.25936 0.26874 Eigenvalues --- 0.28166 0.29506 0.29805 0.30162 0.30593 Eigenvalues --- 0.31907 0.33529 0.34398 0.34468 0.34593 Eigenvalues --- 0.34626 0.34831 0.34900 0.34985 0.35289 Eigenvalues --- 0.35362 0.35392 0.35413 0.35430 0.35459 Eigenvalues --- 0.35657 0.35914 0.35997 0.36573 0.37149 Eigenvalues --- 0.41035 0.41422 0.42213 0.42318 0.42701 Eigenvalues --- 0.43174 0.43792 0.45374 0.46182 0.46483 Eigenvalues --- 0.46821 0.46985 0.47141 0.47387 0.47752 Eigenvalues --- 0.47924 0.48392 0.49522 0.51853 0.52394 Eigenvalues --- 0.52660 0.54204 0.54767 0.56160 0.59506 Eigenvalues --- 0.64153 0.67541 1.25862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-2.19302020D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02841965D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002930 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 -0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 -0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 -0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 -0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05115 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 -0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11266 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 -0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 -0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 -0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 -0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 -0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00001 -0.00001 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82475 D7 -2.93201 -0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 -0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09593 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55337 -0.00000 0.00000 -0.00002 -0.00002 -1.55340 D15 2.59041 -0.00000 0.00000 -0.00003 -0.00003 2.59038 D16 0.54158 -0.00000 0.00000 -0.00003 -0.00003 0.54155 D17 1.48100 -0.00000 0.00000 -0.00002 -0.00002 1.48098 D18 -0.65840 -0.00000 0.00000 -0.00003 -0.00003 -0.65843 D19 -2.70723 -0.00000 0.00000 -0.00003 -0.00003 -2.70726 D20 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00001 0.00001 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00002 -0.00002 0.94593 D31 3.06815 -0.00000 0.00000 -0.00002 -0.00002 3.06814 D32 -1.10194 -0.00000 0.00000 -0.00002 -0.00002 -1.10196 D33 3.06661 -0.00000 0.00000 -0.00001 -0.00001 3.06659 D34 -1.09437 -0.00000 0.00000 -0.00001 -0.00001 -1.09439 D35 1.01872 -0.00000 0.00000 -0.00001 -0.00001 1.01871 D36 -1.11841 -0.00000 0.00000 -0.00001 -0.00001 -1.11842 D37 1.00380 -0.00000 0.00000 -0.00001 -0.00001 1.00378 D38 3.11689 -0.00000 0.00000 -0.00001 -0.00001 3.11688 D39 -1.04089 -0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00001 0.00001 -0.03433 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 0.00000 0.00000 0.00001 0.00001 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00001 0.00001 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 -0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 -0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33834 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00002 0.00002 -1.81009 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27575 D68 -2.86784 -0.00000 0.00000 0.00001 0.00001 -2.86783 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00002 0.00002 2.85479 D74 -0.28467 0.00000 0.00000 0.00002 0.00002 -0.28465 D75 -0.29985 0.00000 0.00000 0.00002 0.00002 -0.29982 D76 2.84389 0.00000 0.00000 0.00002 0.00002 2.84391 D77 3.13309 -0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02811 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03254 D103 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.193331D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995288 7.984981 6.706996 2 9 0 -2.013257 10.796966 2.824109 3 9 0 2.464985 9.474895 0.055324 4 8 0 1.049346 8.394189 4.508631 5 7 0 1.082638 11.161250 5.094720 6 7 0 2.109818 10.877143 5.922009 7 7 0 2.698327 12.493187 4.451708 8 7 0 -0.529508 7.361462 6.476906 9 7 0 3.814731 4.262560 11.911972 10 6 0 3.050888 11.702701 5.498342 11 6 0 1.451440 12.117181 4.223884 12 6 0 -0.144337 10.404389 5.144983 13 6 0 -0.083831 9.167766 4.205476 14 6 0 -1.387563 8.322390 4.373125 15 6 0 -1.376802 7.100112 3.447921 16 6 0 -1.519751 7.874611 5.800605 17 6 0 -2.201349 7.297024 8.062444 18 6 0 -0.888213 7.035640 7.764941 19 6 0 3.015746 4.734981 11.210634 20 6 0 0.111601 6.450100 8.664306 21 6 0 -0.089926 6.416667 10.052581 22 6 0 0.857129 5.851873 10.892017 23 6 0 2.034209 5.314817 10.349165 24 6 0 2.251440 5.349852 8.964345 25 6 0 1.294791 5.913962 8.134133 26 6 0 0.063568 9.644278 2.769429 27 6 0 1.204410 9.322823 2.034216 28 6 0 1.351643 9.799476 0.739521 29 6 0 0.395569 10.598715 0.128770 30 6 0 -0.748006 10.925734 0.851693 31 6 0 -0.893009 10.448040 2.145212 32 1 0 4.024825 11.739378 5.967524 33 1 0 0.788589 12.503994 3.463070 34 1 0 0.848971 7.941041 5.352917 35 1 0 -2.242252 8.957272 4.125859 36 1 0 -2.739496 7.104859 8.980141 37 1 0 -0.985616 6.851334 10.484959 38 1 0 0.697359 5.831365 11.965099 39 1 0 3.163205 4.933205 8.548633 40 1 0 1.454089 5.936172 7.061430 41 1 0 1.973094 8.705226 2.482045 42 1 0 0.544957 10.954407 -0.884958 43 1 0 -1.528252 11.547352 0.425290 44 1 0 -0.975336 11.056846 4.874946 45 1 0 -0.275462 10.079376 6.178274 46 1 0 -0.498786 6.482920 3.651677 47 1 0 -2.274113 6.495443 3.601927 48 1 0 -1.346570 7.413062 2.401008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893715 0.000000 3 F 8.733794 5.428508 0.000000 4 O 4.621615 4.241520 4.796238 0.000000 5 N 5.414573 3.856546 5.490918 2.828645 0.000000 6 N 5.919706 5.157825 6.042386 3.047507 1.349156 7 N 7.604439 5.265479 5.337858 4.418616 2.190427 8 N 2.553779 5.229447 7.393937 2.726429 4.352912 9 N 9.344762 12.619554 13.021918 8.917801 10.076268 10 C 7.199898 5.798055 5.910401 3.991485 2.080886 11 C 6.558530 3.963139 5.038436 3.755453 1.344683 12 C 4.052325 3.005567 5.794579 2.422959 1.442509 13 C 4.016611 2.878394 4.880016 1.405139 2.474951 14 C 2.854046 2.985710 5.900322 2.441730 3.831673 15 C 3.744871 3.802755 5.648773 2.947191 5.025299 16 C 1.735204 4.200385 7.172677 2.922229 4.251200 17 C 1.714895 6.302786 9.520072 4.939674 5.875730 18 C 2.541705 6.310714 8.753977 4.025339 5.294808 19 C 8.183996 11.505317 12.133056 7.885010 9.079550 20 C 3.979910 7.584073 9.423501 4.682786 5.989974 21 C 4.700391 8.668161 10.762224 5.995324 6.961778 22 C 6.075004 9.888589 11.538865 6.873713 7.864413 23 C 6.759514 10.151965 11.111029 6.675652 7.918046 24 C 6.290286 9.249929 9.819992 5.528689 7.079014 25 C 4.972989 7.936199 8.905996 4.399550 6.067708 26 C 5.254931 2.375896 3.627928 2.357818 2.957480 27 C 6.423562 3.626350 2.351210 2.647476 3.572300 28 C 7.602562 4.082040 1.346480 4.033906 4.571055 29 C 7.848730 3.620304 2.356024 4.946771 5.044717 30 C 6.926967 2.346885 3.614200 4.797123 4.627095 31 C 5.594292 1.355584 4.073177 3.684670 3.620973 32 H 7.995268 6.872236 6.520360 4.708730 3.122896 33 H 6.727723 3.342538 4.857826 4.248728 2.133473 34 H 4.076001 4.769017 5.747060 0.978935 3.238983 35 H 2.859140 2.265273 6.244619 3.361279 4.105010 36 H 2.450966 7.214971 10.599814 6.001009 6.794080 37 H 4.426844 8.678287 11.294556 6.499075 7.204702 38 H 6.776530 10.749991 12.579449 7.892457 8.703920 39 H 7.115617 9.692761 9.656643 5.724371 7.419354 40 H 4.911233 7.321522 7.913911 3.566854 5.595298 41 H 6.561538 4.514795 2.592937 2.248800 3.694731 42 H 8.887552 4.508484 2.599922 5.991655 6.007365 43 H 7.369024 2.559814 4.514188 5.767159 5.363712 44 H 4.107672 2.313169 6.129203 3.365007 2.072308 45 H 3.473254 3.845164 6.735426 2.717109 2.046699 46 H 4.221810 4.646448 5.538015 2.604617 5.144905 47 H 3.518561 4.379057 6.626808 3.933539 5.938515 48 H 4.646170 3.474808 4.927610 3.338427 5.215942 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431024 6.391788 0.000000 9 N 9.085103 11.164458 7.616794 0.000000 10 C 1.321610 1.358164 5.711671 9.852604 0.000000 11 C 2.203357 1.322124 5.622911 11.242193 2.086688 12 C 2.430737 3.595059 3.343917 9.959339 3.466979 13 C 3.268112 4.342748 2.936112 9.932266 4.233658 14 C 4.599726 5.839197 2.466887 10.018997 5.691438 15 C 5.704699 6.833705 3.156098 10.326852 6.707644 16 C 4.712082 6.398668 1.304333 8.879889 5.969622 17 C 5.998740 8.002771 2.305024 7.760159 7.319194 18 C 5.209773 7.322951 1.376178 6.856057 6.514250 19 C 8.155759 10.294348 6.471122 1.163372 9.010030 20 C 5.577793 7.807435 2.454857 5.389419 6.800923 21 C 6.465009 8.721710 3.724422 4.831549 7.651664 22 C 7.177991 9.432637 4.867733 3.509080 8.254483 23 C 7.109494 9.313971 5.075017 2.592271 8.085121 24 C 6.310849 8.461137 4.238821 3.509214 7.280864 25 C 5.494628 7.669184 2.858274 4.832111 6.598544 26 C 3.955484 4.229457 4.394129 11.252564 4.539620 27 C 4.283760 4.257612 5.156636 11.401320 4.590584 28 C 5.347370 4.780164 6.511545 12.710149 5.399636 29 C 6.047957 5.251620 7.185708 13.808743 6.091125 30 C 5.820449 5.224388 6.662942 13.694752 6.051993 31 C 4.844099 4.732890 5.331291 12.482491 5.326535 32 H 2.100660 2.150703 6.337789 9.554236 1.081679 33 H 3.230893 2.150493 6.104606 12.184528 3.146808 34 H 3.245658 4.995431 1.870686 8.083821 4.361155 35 H 5.084543 6.084258 3.317759 10.924785 6.118694 36 H 6.862809 8.894420 3.349041 7.722188 8.172615 37 H 6.827105 9.044449 4.066049 5.637504 8.043350 38 H 7.998365 10.238886 5.828093 3.490270 9.046028 39 H 6.583249 8.611285 4.881047 3.490888 7.425831 40 H 5.112871 7.166116 2.511529 5.648129 6.184324 41 H 4.070536 4.330610 4.901799 10.585482 4.386860 42 H 6.984952 5.956916 8.262007 14.806541 6.898272 43 H 6.625606 5.913596 7.425714 14.613676 6.835826 44 H 3.262945 3.967115 4.052272 10.891594 4.125073 45 H 2.528175 4.201302 2.746048 9.134568 3.763256 46 H 5.591817 6.854553 2.958834 9.579609 6.576965 47 H 6.618227 7.837105 3.472626 10.541187 7.685542 48 H 6.028592 6.809863 4.157306 11.270454 6.879834 11 12 13 14 15 11 C 0.000000 12 C 2.515668 0.000000 13 C 3.325124 1.554211 0.000000 14 C 4.741587 2.544817 1.562845 0.000000 15 C 5.811373 3.913724 2.553596 1.532998 0.000000 16 C 5.414188 2.953199 2.505704 1.501892 2.481009 17 C 7.163192 4.732715 4.781188 3.914677 4.691745 18 C 6.620810 4.331975 4.226439 3.661898 4.345059 19 C 10.283900 8.883717 8.850378 8.888766 9.227569 20 C 7.323136 5.299768 5.225425 4.916014 5.463381 21 C 8.297311 6.323717 6.461982 6.129589 6.763481 22 C 9.169039 7.399779 7.522658 7.323800 7.871665 23 C 9.172286 7.598245 7.554881 7.514458 7.902496 24 C 8.301127 6.773155 6.532748 6.569447 6.830702 25 C 7.334474 5.583014 5.284145 5.209677 5.523128 26 C 3.186986 2.502849 1.520204 2.534760 3.001299 27 C 3.558667 3.558901 2.529422 3.631761 3.688043 28 C 4.185989 4.691692 3.804272 4.784152 4.697489 29 C 4.493391 5.048926 4.347064 5.135734 5.137926 30 C 4.198665 4.366756 3.844404 4.425711 4.665958 31 C 3.550120 3.092093 2.557060 3.118744 3.624876 32 H 3.131345 4.454288 5.157428 6.596352 7.553063 33 H 1.080664 2.847371 3.527421 4.801005 5.821605 34 H 4.367818 2.664204 1.921352 2.471336 3.047988 35 H 4.861892 2.744815 2.170121 1.093028 2.158158 36 H 8.081417 5.685964 5.839997 4.953252 5.697580 37 H 8.536360 6.468948 6.753590 6.299213 7.052292 38 H 10.000326 8.254391 8.482545 8.257734 8.857436 39 H 8.558218 7.242825 6.880244 7.044922 7.164105 40 H 6.801216 5.117880 4.578741 4.582140 4.735625 41 H 3.866208 3.802882 2.723068 3.875147 3.838112 42 H 5.317333 6.094082 5.431388 6.189474 6.109221 43 H 4.861336 5.049464 4.694528 5.099567 5.379329 44 H 2.727166 1.090495 2.193535 2.810517 4.225319 45 H 3.309755 1.091108 2.181671 2.753603 4.188531 46 H 5.989632 4.211118 2.772594 2.166578 1.092407 47 H 6.772777 4.711351 3.507551 2.172200 1.092936 48 H 5.768923 4.233533 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692691 0.000000 20 C 3.590449 2.535598 1.466745 4.226048 0.000000 21 C 4.716916 3.032125 2.500736 3.716767 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314474 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760037 2.451131 2.424765 25 C 4.148632 3.760452 2.481929 3.717061 1.403020 26 C 3.850539 6.217351 5.715420 10.201495 6.704823 27 C 4.868681 7.214054 6.515481 10.418055 7.307862 28 C 6.128995 8.515352 7.874787 11.750002 8.692424 29 C 6.577150 8.977100 8.523773 12.808451 9.494578 30 C 5.864868 8.202114 7.933820 12.641159 9.044730 31 C 4.514116 6.830394 6.574637 11.406107 7.713063 32 H 6.760667 7.930223 7.035184 8.807384 7.110726 33 H 5.676591 7.563498 7.156861 11.195648 8.010043 34 H 2.411572 4.130465 3.107317 7.020440 3.705660 35 H 2.121070 4.272563 4.332322 9.781019 5.694211 36 H 3.491381 1.081063 2.215570 6.611674 2.942314 37 H 4.824476 2.746858 2.727994 4.584370 2.163250 38 H 6.862318 5.077537 4.648187 2.673236 3.408985 39 H 6.175241 5.882386 4.631241 2.673441 3.409786 40 H 3.767088 4.026932 2.681444 4.593204 2.153046 41 H 4.889042 7.109842 6.235671 9.645633 6.838940 42 H 7.644928 10.048614 9.603722 13.823509 10.567167 43 H 6.510232 8.766098 8.639195 13.541786 9.826112 44 H 3.358550 5.079322 4.952754 9.799779 6.063233 45 H 2.559664 3.873063 3.486733 8.044828 4.416086 46 H 2.756277 4.797536 4.168465 8.517339 5.049762 47 H 2.702841 4.532553 4.420771 9.432616 5.596549 48 H 3.435153 5.726776 5.396695 10.188789 6.502496 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403082 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967768 8.999362 8.948746 7.848940 6.649152 27 C 8.626425 9.519912 9.267742 8.056516 6.988382 28 C 10.012721 10.904186 10.626538 9.394494 8.353487 29 C 10.779946 11.772554 11.621583 10.443285 9.318871 30 C 10.267477 11.363478 11.376515 10.290882 9.073302 31 C 8.911980 10.034656 10.110560 9.076324 7.823778 32 H 7.870840 8.303472 8.027223 7.276804 6.788428 33 H 9.013822 9.972194 10.032653 9.142522 8.093429 34 H 5.029123 5.919993 5.767524 4.660858 3.470298 35 H 6.798030 8.064153 8.383623 7.524474 6.151315 36 H 2.940060 4.261567 5.278896 5.290534 4.290622 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159207 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173528 8.950678 8.566807 7.304535 6.340138 42 H 11.858495 12.838631 12.658134 11.460013 10.359167 43 H 11.003520 12.152403 12.248221 11.207611 9.956452 44 H 7.008789 8.164240 8.485007 7.726905 6.498080 45 H 5.334802 6.432256 6.740322 6.042833 4.862279 46 H 6.414290 7.393189 7.255127 6.088681 4.861383 47 H 6.810859 7.960167 8.092017 7.109749 5.797938 48 H 7.817833 8.910153 8.888504 7.764014 6.487897 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505344 5.409749 6.183941 6.968763 7.043696 33 H 3.030638 3.512033 3.879325 3.860324 3.416331 34 H 3.192536 3.612400 4.998988 5.878819 5.632029 35 H 2.762007 4.048219 5.009259 5.062524 4.102167 36 H 7.271779 8.289730 9.586772 10.019103 9.199826 37 H 8.272287 9.073010 10.446429 11.099603 10.462170 38 H 9.974986 10.538966 11.924243 12.763909 12.310543 39 H 8.074723 8.095878 9.377877 10.519121 10.509560 40 H 5.839938 6.066681 7.409598 8.421493 8.264731 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383432 2.165392 1.084902 44 H 2.740050 3.978426 4.908925 4.961396 4.031803 45 H 3.453184 4.464931 5.683823 6.108723 5.414064 46 H 3.329983 3.685390 4.785842 5.490948 5.257434 47 H 4.009110 4.748886 5.679446 6.002238 5.433256 48 H 2.665060 3.207682 3.966846 4.283281 3.885553 31 32 33 34 35 31 C 0.000000 32 H 6.361031 0.000000 33 H 2.965041 4.162949 0.000000 34 H 4.428195 4.989104 4.939201 0.000000 35 H 2.822376 7.099866 4.712167 3.477651 0.000000 36 H 7.829599 8.735598 8.487409 5.170401 5.219458 37 H 9.082744 8.330949 9.187344 5.557969 6.815590 38 H 10.966911 9.052488 10.808181 6.942238 8.936794 39 H 9.373904 7.329973 9.424361 4.961386 8.060584 40 H 7.073543 6.440692 7.518468 2.702718 5.604245 41 H 3.371261 5.056110 4.098304 3.176403 4.531533 42 H 3.392062 7.725424 4.622329 6.934254 6.071686 43 H 2.137792 7.847923 3.938404 6.552723 4.573021 44 H 2.798012 5.163447 2.683106 3.642087 2.564063 45 H 4.096690 4.614379 3.792533 2.553045 3.056107 46 H 4.259932 7.311399 6.160051 2.614724 3.063811 47 H 4.433113 8.530623 6.745525 3.861265 2.517166 48 H 3.079324 7.764595 5.621785 3.716575 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324833 0.000000 38 H 4.726916 2.462429 0.000000 39 H 6.304297 4.964000 4.308053 0.000000 40 H 4.757461 4.302352 4.962821 2.477659 0.000000 41 H 8.185043 8.731409 9.990740 7.242099 5.376597 42 H 11.087237 12.184124 13.834476 11.493595 9.442155 43 H 9.715366 11.115034 13.068781 11.478040 9.187930 44 H 5.965157 7.011326 8.965145 8.253634 6.074877 45 H 4.771758 5.428822 7.244261 6.627677 4.575746 46 H 5.813787 6.860501 8.424267 6.308088 3.967250 47 H 5.432601 7.011634 8.900184 7.514979 5.116682 48 H 6.732030 8.111479 9.907131 8.017546 5.634219 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958043 4.510626 0.000000 45 H 4.539427 7.164357 6.068053 1.773115 0.000000 46 H 3.523758 6.454816 6.092442 4.758601 4.400916 47 H 4.916914 6.925435 6.014077 4.910580 4.845280 48 H 3.563204 5.188118 4.585720 4.419881 4.745971 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326836 0.0737407 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432082454 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887996485 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000015 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2754. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1358 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2835 2428. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000179 -0.000003052 -0.000001844 2 9 -0.000000457 -0.000001644 -0.000001005 3 9 0.000002211 0.000002580 0.000001224 4 8 0.000000646 0.000000787 0.000000145 5 7 -0.000002203 0.000000972 0.000000641 6 7 -0.000001920 0.000001321 0.000001392 7 7 -0.000002990 0.000002120 0.000001770 8 7 0.000000302 -0.000000869 -0.000000663 9 7 0.000000088 0.000002077 0.000001219 10 6 -0.000002749 0.000002267 0.000002007 11 6 -0.000002359 0.000001162 0.000001175 12 6 -0.000001539 -0.000000596 -0.000000073 13 6 0.000000227 -0.000000094 -0.000000189 14 6 0.000000747 -0.000001359 -0.000000895 15 6 0.000002314 -0.000001039 -0.000001002 16 6 0.000000360 -0.000001697 -0.000001191 17 6 -0.000000455 -0.000002461 -0.000001649 18 6 0.000000065 -0.000001418 -0.000000729 19 6 0.000000215 0.000001437 0.000000962 20 6 0.000000055 -0.000000639 -0.000000319 21 6 -0.000000708 -0.000000970 -0.000000678 22 6 -0.000000448 -0.000000413 -0.000000146 23 6 -0.000000081 0.000000820 0.000000521 24 6 0.000000783 0.000001129 0.000000597 25 6 0.000000777 0.000000408 0.000000164 26 6 0.000000474 0.000000152 0.000000072 27 6 0.000001313 0.000001215 0.000000478 28 6 0.000001228 0.000001566 0.000000934 29 6 0.000001181 0.000000820 0.000000269 30 6 0.000000548 -0.000000293 -0.000000280 31 6 -0.000000040 -0.000000534 -0.000000338 32 1 -0.000003018 0.000003095 0.000002426 33 1 -0.000002292 0.000000679 0.000000873 34 1 0.000000599 0.000000328 0.000000364 35 1 0.000000330 -0.000001988 -0.000001345 36 1 -0.000000618 -0.000003137 -0.000001839 37 1 -0.000001287 -0.000001812 -0.000000949 38 1 -0.000001203 -0.000000603 -0.000000192 39 1 0.000001381 0.000001951 0.000001038 40 1 0.000001323 0.000000723 0.000000210 41 1 0.000001441 0.000001823 0.000000920 42 1 0.000001338 0.000001080 0.000000494 43 1 0.000000119 -0.000000876 -0.000000569 44 1 -0.000001866 -0.000001021 -0.000000419 45 1 -0.000001708 -0.000000536 -0.000000028 46 1 0.000002728 -0.000000463 -0.000000749 47 1 0.000002724 -0.000001999 -0.000001717 48 1 0.000002605 -0.000001000 -0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003137 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 0.000000318 RMS 0.000000058 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 58 DE= 2.46D-11 DEPred=-1.19D-11 R=-2.06D+00 Trust test=-2.06D+00 RLast= 9.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00233 0.00293 0.00338 0.00466 0.00691 Eigenvalues --- 0.00878 0.00966 0.01479 0.01586 0.01655 Eigenvalues --- 0.01809 0.01900 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02158 0.02171 0.02181 0.02192 Eigenvalues --- 0.02197 0.02206 0.02216 0.02225 0.02233 Eigenvalues --- 0.02238 0.02241 0.02275 0.02291 0.02439 Eigenvalues --- 0.02489 0.02567 0.03155 0.03536 0.04692 Eigenvalues --- 0.04773 0.04900 0.05268 0.05461 0.05550 Eigenvalues --- 0.05634 0.06052 0.06361 0.06725 0.07200 Eigenvalues --- 0.07294 0.08470 0.08507 0.09360 0.12761 Eigenvalues --- 0.14918 0.15714 0.15732 0.15907 0.15983 Eigenvalues --- 0.15998 0.16001 0.16003 0.16006 0.16013 Eigenvalues --- 0.16021 0.16108 0.16139 0.16936 0.18547 Eigenvalues --- 0.19273 0.20559 0.21124 0.22014 0.22160 Eigenvalues --- 0.22694 0.22945 0.23415 0.23668 0.23973 Eigenvalues --- 0.24257 0.24713 0.24950 0.24974 0.25015 Eigenvalues --- 0.25180 0.25423 0.25806 0.25932 0.26836 Eigenvalues --- 0.28136 0.29542 0.29849 0.30165 0.30580 Eigenvalues --- 0.31831 0.33548 0.34392 0.34467 0.34588 Eigenvalues --- 0.34613 0.34832 0.34885 0.34986 0.35289 Eigenvalues --- 0.35361 0.35392 0.35414 0.35431 0.35457 Eigenvalues --- 0.35657 0.35914 0.35993 0.36590 0.37125 Eigenvalues --- 0.40906 0.41413 0.42177 0.42304 0.42741 Eigenvalues --- 0.43097 0.43747 0.45375 0.46151 0.46453 Eigenvalues --- 0.46798 0.46947 0.47155 0.47348 0.47745 Eigenvalues --- 0.47919 0.48340 0.49532 0.51683 0.52286 Eigenvalues --- 0.52668 0.54211 0.54751 0.56129 0.59430 Eigenvalues --- 0.63882 0.67442 1.25833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-5.69652096D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32612210D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 -0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 -0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11266 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89004 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 -0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 -0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 -0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00001 0.00001 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82475 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55340 0.00000 0.00000 0.00002 0.00002 -1.55337 D15 2.59038 0.00000 0.00000 0.00003 0.00003 2.59041 D16 0.54155 0.00000 0.00000 0.00003 0.00003 0.54158 D17 1.48098 0.00000 0.00000 0.00002 0.00002 1.48100 D18 -0.65843 0.00000 0.00000 0.00003 0.00003 -0.65840 D19 -2.70726 0.00000 0.00000 0.00003 0.00003 -2.70723 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00001 -0.00001 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94593 0.00000 0.00000 0.00002 0.00002 0.94595 D31 3.06814 0.00000 0.00000 0.00002 0.00002 3.06815 D32 -1.10196 0.00000 0.00000 0.00002 0.00002 -1.10194 D33 3.06659 -0.00000 0.00000 0.00001 0.00001 3.06661 D34 -1.09439 0.00000 0.00000 0.00001 0.00001 -1.09437 D35 1.01871 0.00000 0.00000 0.00001 0.00001 1.01872 D36 -1.11842 -0.00000 0.00000 0.00001 0.00001 -1.11841 D37 1.00378 0.00000 0.00000 0.00001 0.00001 1.00380 D38 3.11688 0.00000 0.00000 0.00001 0.00001 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03433 -0.00000 0.00000 -0.00001 -0.00001 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00001 -0.00001 2.04067 D51 -1.06194 0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00001 -0.00001 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 -0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 -0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33834 -0.00000 0.00000 -0.00002 -0.00002 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81009 -0.00000 0.00000 -0.00002 -0.00002 -1.81011 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27575 -0.00000 0.00000 -0.00002 -0.00002 0.27573 D68 -2.86783 0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00003 -0.00003 2.85477 D74 -0.28465 -0.00000 0.00000 -0.00003 -0.00003 -0.28468 D75 -0.29982 -0.00000 0.00000 -0.00003 -0.00003 -0.29985 D76 2.84391 -0.00000 0.00000 -0.00003 -0.00003 2.84389 D77 3.13310 0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02811 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.231958D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995281 7.984997 6.707001 2 9 0 -2.013256 10.796951 2.824105 3 9 0 2.465012 9.474917 0.055345 4 8 0 1.049351 8.394184 4.508636 5 7 0 1.082625 11.161261 5.094711 6 7 0 2.109830 10.877153 5.921970 7 7 0 2.698278 12.493236 4.451687 8 7 0 -0.529509 7.361450 6.476906 9 7 0 3.814718 4.262526 11.911967 10 6 0 3.050876 11.702733 5.498297 11 6 0 1.451392 12.117216 4.223887 12 6 0 -0.144339 10.404383 5.144987 13 6 0 -0.083827 9.167760 4.205480 14 6 0 -1.387558 8.322381 4.373125 15 6 0 -1.376789 7.100102 3.447923 16 6 0 -1.519749 7.874606 5.800606 17 6 0 -2.201344 7.297040 8.062451 18 6 0 -0.888212 7.035641 7.764945 19 6 0 3.015735 4.734954 11.210631 20 6 0 0.111599 6.450095 8.664308 21 6 0 -0.089907 6.416702 10.052587 22 6 0 0.857145 5.851901 10.892022 23 6 0 2.034201 5.314797 10.349164 24 6 0 2.251411 5.349792 8.964340 25 6 0 1.294765 5.913910 8.134130 26 6 0 0.063576 9.644275 2.769434 27 6 0 1.204425 9.322829 2.034228 28 6 0 1.351663 9.799488 0.739536 29 6 0 0.395587 10.598722 0.128780 30 6 0 -0.747994 10.925731 0.851697 31 6 0 -0.893002 10.448032 2.145214 32 1 0 4.024824 11.739416 5.967456 33 1 0 0.788516 12.504034 3.463096 34 1 0 0.848974 7.941032 5.352920 35 1 0 -2.242248 8.957261 4.125854 36 1 0 -2.739487 7.104884 8.980152 37 1 0 -0.985577 6.851407 10.484968 38 1 0 0.697392 5.831424 11.965107 39 1 0 3.163157 4.933108 8.548624 40 1 0 1.454047 5.936091 7.061423 41 1 0 1.973110 8.705237 2.482060 42 1 0 0.544980 10.954418 -0.884946 43 1 0 -1.528241 11.547346 0.425291 44 1 0 -0.975348 11.056829 4.874954 45 1 0 -0.275453 10.079370 6.178280 46 1 0 -0.498773 6.482912 3.651684 47 1 0 -2.274099 6.495431 3.601925 48 1 0 -1.346552 7.413051 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893704 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621612 4.241520 4.796237 0.000000 5 N 5.414560 3.856534 5.490899 2.828658 0.000000 6 N 5.919713 5.157813 6.042327 3.047500 1.349156 7 N 7.604425 5.265450 5.337836 4.418646 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352930 9 N 9.344761 12.619557 13.021914 8.917800 10.076302 10 C 7.199900 5.798033 5.910341 3.991495 2.080886 11 C 6.558506 3.963114 5.038444 3.755487 1.344683 12 C 4.052307 3.005570 5.794573 2.422960 1.442510 13 C 4.016604 2.878395 4.880015 1.405139 2.474953 14 C 2.854046 2.985709 5.900328 2.441730 3.831675 15 C 3.744883 3.802753 5.648785 2.947188 5.025300 16 C 1.735204 4.200382 7.172681 2.922229 4.251205 17 C 1.714895 6.302778 9.520073 4.939670 5.875724 18 C 2.541705 6.310711 8.753977 4.025337 5.294817 19 C 8.183995 11.505319 12.133053 7.885009 9.079583 20 C 3.979910 7.584071 9.423501 4.682785 5.989992 21 C 4.700392 8.668148 10.762209 5.995309 6.961767 22 C 6.075005 9.888579 11.538850 6.873701 7.864411 23 C 6.759512 10.151967 11.111027 6.675651 7.918075 24 C 6.290283 9.249941 9.820004 5.528704 7.079072 25 C 4.972987 7.936211 8.906010 4.399567 6.067764 26 C 5.254926 2.375896 3.627928 2.357817 2.957469 27 C 6.423562 3.626350 2.351210 2.647476 3.572286 28 C 7.602562 4.082040 1.346480 4.033905 4.571035 29 C 7.848729 3.620304 2.356024 4.946770 5.044694 30 C 6.926963 2.346885 3.614200 4.797123 4.627074 31 C 5.594285 1.355584 4.073177 3.684670 3.620958 32 H 7.995278 6.872213 6.520278 4.708734 3.122896 33 H 6.727685 3.342510 4.857876 4.248771 2.133473 34 H 4.075999 4.769019 5.747060 0.978935 3.239003 35 H 2.859139 2.265270 6.244623 3.361279 4.105007 36 H 2.450968 7.214962 10.599814 6.001004 6.794070 37 H 4.426846 8.678263 11.294530 6.499048 7.204663 38 H 6.776532 10.749976 12.579426 7.892437 8.703901 39 H 7.115614 9.692782 9.656668 5.724397 7.419435 40 H 4.911227 7.321544 7.913942 3.566892 5.595383 41 H 6.561539 4.514795 2.592937 2.248799 3.694722 42 H 8.887552 4.508484 2.599922 5.991654 6.007341 43 H 7.369018 2.559813 4.514188 5.767159 5.363690 44 H 4.107637 2.313173 6.129205 3.365007 2.072306 45 H 3.473243 3.845174 6.735417 2.717106 2.046701 46 H 4.221821 4.646447 5.538030 2.604614 5.144910 47 H 3.518580 4.379054 6.626821 3.933537 5.938517 48 H 4.646180 3.474807 4.927622 3.338422 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431052 6.391818 0.000000 9 N 9.085153 11.164533 7.616793 0.000000 10 C 1.321610 1.358165 5.711705 9.852681 0.000000 11 C 2.203357 1.322123 5.622932 11.242244 2.086688 12 C 2.430739 3.595058 3.343920 9.959346 3.466979 13 C 3.268102 4.342754 2.936113 9.932267 4.233654 14 C 4.599728 5.839200 2.466886 10.018994 5.691440 15 C 5.704693 6.833711 3.156092 10.326840 6.707642 16 C 4.712097 6.398678 1.304333 8.879887 5.969638 17 C 5.998757 8.002772 2.305024 7.760158 7.319210 18 C 5.209801 7.322973 1.376178 6.856057 6.514282 19 C 8.155809 10.294418 6.471120 1.163372 9.010103 20 C 5.577830 7.807473 2.454856 5.389419 6.800970 21 C 6.465018 8.721716 3.724419 4.831549 7.651680 22 C 7.178008 9.432657 4.867730 3.509080 8.254512 23 C 7.109541 9.314034 5.075016 2.592271 8.085189 24 C 6.310925 8.461236 4.238823 3.509214 7.280966 25 C 5.494703 7.669274 2.858276 4.832110 6.598638 26 C 3.955455 4.229446 4.394130 11.252564 4.539593 27 C 4.283715 4.257603 5.156639 11.401317 4.590544 28 C 5.347317 4.780138 6.511548 12.710146 5.399581 29 C 6.047908 5.251580 7.185710 13.808741 6.091068 30 C 5.820411 5.224346 6.662943 13.694752 6.051945 31 C 4.844071 4.732861 5.331292 12.482491 5.326501 32 H 2.100660 2.150703 6.337829 9.554332 1.081679 33 H 3.230893 2.150493 6.104622 12.184571 3.146808 34 H 3.245671 4.995469 1.870688 8.083820 4.361182 35 H 5.084544 6.084249 3.317759 10.924785 6.118691 36 H 6.862825 8.894416 3.349041 7.722185 8.172628 37 H 6.827088 9.044418 4.066043 5.637505 8.043334 38 H 7.998366 10.238884 5.828089 3.490270 9.046038 39 H 6.583348 8.611419 4.881050 3.490887 7.425963 40 H 5.112973 7.166239 2.511534 5.648130 6.184448 41 H 4.070490 4.330616 4.901802 10.585479 4.386827 42 H 6.984900 5.956870 8.262009 14.806539 6.898208 43 H 6.625572 5.913548 7.425714 14.613677 6.835778 44 H 3.262951 3.967108 4.052265 10.891595 4.125074 45 H 2.528186 4.201303 2.746054 9.134569 3.763263 46 H 5.591811 6.854570 2.958825 9.579593 6.576969 47 H 6.618227 7.837110 3.472621 10.541174 7.685544 48 H 6.028576 6.809861 4.157300 11.270440 6.879821 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953195 2.505703 1.501892 2.481009 17 C 7.163180 4.732699 4.781182 3.914677 4.691752 18 C 6.620819 4.331968 4.226436 3.661897 4.345059 19 C 10.283947 8.883723 8.850379 8.888763 9.227558 20 C 7.323158 5.299766 5.225423 4.916013 5.463376 21 C 8.297301 6.323693 6.461967 6.129583 6.763481 22 C 9.169042 7.399762 7.522645 7.323795 7.871662 23 C 9.172328 7.598249 7.554881 7.514455 7.902486 24 C 8.301202 6.773180 6.532761 6.569447 6.830686 25 C 7.334544 5.583041 5.284160 5.209678 5.523113 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558679 3.558896 2.529422 3.631765 3.688051 28 C 4.185990 4.691686 3.804271 4.784156 4.697499 29 C 4.493377 5.048922 4.347064 5.135738 5.137935 30 C 4.198642 4.366754 3.844404 4.425713 4.665963 31 C 3.550104 3.092093 2.557060 3.118745 3.624878 32 H 3.131345 4.454289 5.157421 6.596355 7.553059 33 H 1.080664 2.847369 3.527441 4.801007 5.821620 34 H 4.367853 2.664208 1.921353 2.471336 3.047982 35 H 4.861882 2.744816 2.170122 1.093028 2.158158 36 H 8.081398 5.685946 5.839990 4.953252 5.697589 37 H 8.536316 6.468904 6.753563 6.299204 7.052297 38 H 10.000309 8.254362 8.482526 8.257728 8.857436 39 H 8.558323 7.242867 6.880268 7.044925 7.164085 40 H 6.801318 5.117929 4.578772 4.582144 4.735603 41 H 3.866232 3.802876 2.723067 3.875151 3.838121 42 H 5.317316 6.094078 5.431388 6.189478 6.109231 43 H 4.861306 5.049463 4.694528 5.099567 5.379333 44 H 2.727155 1.090495 2.193533 2.810508 4.225312 45 H 3.309752 1.091109 2.181672 2.753610 4.188535 46 H 5.989652 4.211117 2.772594 2.166578 1.092407 47 H 6.772783 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032128 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451131 2.424764 25 C 4.148633 3.760448 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201494 6.704822 27 C 4.868684 7.214053 6.515480 10.418053 7.307862 28 C 6.128998 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977098 8.523773 12.808449 9.494577 30 C 5.864868 8.202110 7.933818 12.641159 9.044729 31 C 4.514114 6.830388 6.574634 11.406107 7.713062 32 H 6.760687 7.930251 7.035225 8.807477 7.110785 33 H 5.676588 7.563472 7.156860 11.195687 8.010057 34 H 2.411573 4.130463 3.107316 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942312 37 H 4.824471 2.746865 2.727993 4.584371 2.163249 38 H 6.862316 5.077541 4.648186 2.673236 3.408985 39 H 6.175243 5.882382 4.631241 2.673440 3.409785 40 H 3.767089 4.026925 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645630 6.838939 42 H 7.644930 10.048613 9.603721 13.823507 10.567166 43 H 6.510231 8.766093 8.639192 13.541786 9.826111 44 H 3.358534 5.079293 4.952736 9.799779 6.063222 45 H 2.559667 3.873050 3.486728 8.044829 4.416083 46 H 2.756278 4.797542 4.168463 8.517324 5.049755 47 H 2.702844 4.532567 4.420774 9.432605 5.596547 48 H 3.435154 5.726783 5.396694 10.188777 6.502491 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967753 8.999349 8.948746 7.848953 6.649166 27 C 8.626410 9.519898 9.267741 8.056529 6.988397 28 C 10.012706 10.904172 10.626536 9.394506 8.353501 29 C 10.779932 11.772541 11.621582 10.443298 9.318884 30 C 10.267463 11.363466 11.376514 10.290894 9.073315 31 C 8.911966 10.034645 10.110560 9.076336 7.823791 32 H 7.870870 8.303516 8.027309 7.276923 6.788536 33 H 9.013802 9.972188 10.032686 9.142588 8.093490 34 H 5.029110 5.919981 5.767523 4.660870 3.470314 35 H 6.798026 8.064150 8.383623 7.524476 6.151318 36 H 2.940065 4.261570 5.278893 5.290526 4.290614 37 H 1.085424 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150504 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173513 8.950663 8.566805 7.304548 6.340154 42 H 11.858481 12.838617 12.658133 11.460025 10.359181 43 H 11.003506 12.152392 12.248221 11.207623 9.956463 44 H 7.008757 8.164216 8.485004 7.726922 6.498097 45 H 5.334775 6.432235 6.740322 6.042854 4.862303 46 H 6.414289 7.393184 7.255114 6.088660 4.861364 47 H 6.810868 7.960171 8.092007 7.109728 5.797917 48 H 7.817832 8.910149 8.888493 7.763999 6.487884 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505311 5.409697 6.183871 6.968692 7.043640 33 H 3.030665 3.512080 3.879367 3.860346 3.416330 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102168 36 H 7.271774 8.289728 9.586770 10.019101 9.199821 37 H 8.272260 9.072984 10.446402 11.099577 10.462145 38 H 9.974966 10.538944 11.924221 12.763888 12.310523 39 H 8.074746 8.095903 9.377901 10.519144 10.509582 40 H 5.839966 6.066712 7.409627 8.421520 8.264756 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740052 3.978428 4.908928 4.961400 4.031808 45 H 3.453183 4.464925 5.683817 6.108720 5.414066 46 H 3.329987 3.685401 4.785854 5.490959 5.257440 47 H 4.009113 4.748894 5.679456 6.002247 5.433260 48 H 2.665062 3.207689 3.966856 4.283291 3.885559 31 32 33 34 35 31 C 0.000000 32 H 6.360992 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989128 4.939239 0.000000 35 H 2.822375 7.099864 4.712152 3.477652 0.000000 36 H 7.829593 8.735625 8.487375 5.170397 5.219459 37 H 9.082719 8.330947 9.187289 5.557947 6.815582 38 H 10.966892 9.052513 10.808155 6.942221 8.936790 39 H 9.373926 7.330125 9.424459 4.961408 8.060589 40 H 7.073568 6.440826 7.518561 2.702754 5.604250 41 H 3.371261 5.056062 4.098360 3.176403 4.531536 42 H 3.392062 7.725344 4.622347 6.934254 6.071688 43 H 2.137792 7.847867 3.938386 6.552724 4.573021 44 H 2.798016 5.163449 2.683088 3.642087 2.564054 45 H 4.096694 4.614388 3.792525 2.553046 3.056119 46 H 4.259935 7.311399 6.160080 2.614716 3.063811 47 H 4.433114 8.530624 6.745532 3.861261 2.517165 48 H 3.079326 7.764577 5.621802 3.716567 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726922 2.462430 0.000000 39 H 6.304288 4.964000 4.308053 0.000000 40 H 4.757450 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731383 9.990718 7.242125 5.376631 42 H 11.087236 12.184098 13.834455 11.493618 9.442181 43 H 9.715361 11.115009 13.068763 11.478062 9.187953 44 H 5.965125 7.011272 8.965109 8.253668 6.074913 45 H 4.771742 5.428774 7.244228 6.627713 4.575792 46 H 5.813795 6.860505 8.424265 6.308062 3.967220 47 H 5.432618 7.011653 8.900195 7.514948 5.116646 48 H 6.732039 8.111481 9.907128 8.017528 5.634200 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958047 4.510632 0.000000 45 H 4.539418 7.164354 6.068057 1.773115 0.000000 46 H 3.523770 6.454827 6.092447 4.758595 4.400916 47 H 4.916923 6.925445 6.014080 4.910571 4.845287 48 H 3.563211 5.188129 4.585725 4.419877 4.745975 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432193368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888107028 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000020 0.000009 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2254 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3420 1023. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000258 -0.000003006 -0.000001839 2 9 -0.000000512 -0.000001628 -0.000000928 3 9 0.000002124 0.000002573 0.000001279 4 8 0.000000701 0.000000699 0.000000423 5 7 -0.000002157 0.000000579 0.000000928 6 7 -0.000002341 0.000001515 0.000001263 7 7 -0.000002648 0.000002125 0.000001981 8 7 0.000000426 -0.000000835 -0.000000718 9 7 0.000000134 0.000002053 0.000001262 10 6 -0.000002726 0.000002421 0.000001778 11 6 -0.000002415 0.000001039 0.000001075 12 6 -0.000001361 -0.000000282 -0.000000012 13 6 -0.000000028 -0.000000176 -0.000000128 14 6 0.000000829 -0.000001239 -0.000000990 15 6 0.000002255 -0.000001217 -0.000001159 16 6 0.000000456 -0.000001713 -0.000001027 17 6 -0.000000337 -0.000002550 -0.000001542 18 6 0.000000017 -0.000001380 -0.000000840 19 6 0.000000162 0.000001462 0.000000954 20 6 0.000000036 -0.000000640 -0.000000494 21 6 -0.000000682 -0.000001050 -0.000000487 22 6 -0.000000777 -0.000000280 -0.000000089 23 6 0.000000175 0.000000712 0.000000422 24 6 0.000000818 0.000001151 0.000000572 25 6 0.000000765 0.000000487 0.000000146 26 6 0.000000520 0.000000124 -0.000000011 27 6 0.000001140 0.000001211 0.000000638 28 6 0.000001447 0.000001569 0.000000692 29 6 0.000001131 0.000000798 0.000000323 30 6 0.000000408 -0.000000274 -0.000000194 31 6 0.000000168 -0.000000560 -0.000000424 32 1 -0.000003040 0.000003065 0.000002458 33 1 -0.000002356 0.000000712 0.000000751 34 1 0.000000557 0.000000485 0.000000167 35 1 0.000000354 -0.000001999 -0.000001325 36 1 -0.000000731 -0.000003105 -0.000001878 37 1 -0.000001282 -0.000001868 -0.000000939 38 1 -0.000001223 -0.000000628 -0.000000174 39 1 0.000001405 0.000001984 0.000001010 40 1 0.000001364 0.000000723 0.000000251 41 1 0.000001458 0.000001823 0.000000910 42 1 0.000001356 0.000001083 0.000000453 43 1 0.000000144 -0.000000872 -0.000000576 44 1 -0.000001846 -0.000001025 -0.000000322 45 1 -0.000001703 -0.000000665 -0.000000145 46 1 0.000002727 -0.000000447 -0.000000732 47 1 0.000002743 -0.000001952 -0.000001693 48 1 0.000002602 -0.000001002 -0.000001068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003105 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 0.000000155 RMS 0.000000034 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= -1.96D-11 DEPred=-2.23D-11 R= 8.76D-01 Trust test= 8.76D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00212 0.00284 0.00328 0.00449 0.00757 Eigenvalues --- 0.00867 0.00963 0.01472 0.01588 0.01656 Eigenvalues --- 0.01810 0.01900 0.02046 0.02064 0.02125 Eigenvalues --- 0.02137 0.02157 0.02170 0.02182 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02242 0.02274 0.02290 0.02442 Eigenvalues --- 0.02486 0.02550 0.03154 0.03536 0.04688 Eigenvalues --- 0.04771 0.04894 0.05272 0.05479 0.05558 Eigenvalues --- 0.05635 0.06058 0.06339 0.06752 0.07210 Eigenvalues --- 0.07331 0.08466 0.08505 0.09363 0.12789 Eigenvalues --- 0.15208 0.15706 0.15749 0.15915 0.15982 Eigenvalues --- 0.15998 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16022 0.16105 0.16148 0.17021 0.18575 Eigenvalues --- 0.19349 0.20571 0.21161 0.22017 0.22138 Eigenvalues --- 0.22661 0.22944 0.23436 0.23661 0.23979 Eigenvalues --- 0.24261 0.24719 0.24949 0.24975 0.25017 Eigenvalues --- 0.25189 0.25409 0.25801 0.25931 0.26921 Eigenvalues --- 0.28165 0.29528 0.29840 0.30159 0.30601 Eigenvalues --- 0.31878 0.33535 0.34391 0.34468 0.34593 Eigenvalues --- 0.34609 0.34834 0.34902 0.34987 0.35289 Eigenvalues --- 0.35362 0.35392 0.35415 0.35431 0.35459 Eigenvalues --- 0.35657 0.35914 0.36007 0.36585 0.37136 Eigenvalues --- 0.40952 0.41407 0.42241 0.42321 0.42715 Eigenvalues --- 0.43138 0.43799 0.45375 0.46125 0.46524 Eigenvalues --- 0.46816 0.46932 0.47176 0.47358 0.47750 Eigenvalues --- 0.47922 0.48383 0.49512 0.51804 0.52351 Eigenvalues --- 0.52678 0.54200 0.54685 0.56133 0.59404 Eigenvalues --- 0.64101 0.67570 1.25854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.40178542D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12491430D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 -0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 -0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 -0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 -0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 -0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 -0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89004 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00001 -0.00001 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09593 D14 -1.55337 -0.00000 0.00000 -0.00002 -0.00002 -1.55339 D15 2.59041 -0.00000 0.00000 -0.00002 -0.00002 2.59039 D16 0.54158 -0.00000 0.00000 -0.00002 -0.00002 0.54156 D17 1.48100 -0.00000 0.00000 -0.00002 -0.00002 1.48098 D18 -0.65840 -0.00000 0.00000 -0.00002 -0.00002 -0.65842 D19 -2.70723 -0.00000 0.00000 -0.00002 -0.00002 -2.70725 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00001 0.00001 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00001 -0.00001 0.94593 D31 3.06815 -0.00000 0.00000 -0.00001 -0.00001 3.06814 D32 -1.10194 -0.00000 0.00000 -0.00001 -0.00001 -1.10195 D33 3.06661 -0.00000 0.00000 -0.00001 -0.00001 3.06660 D34 -1.09437 0.00000 0.00000 -0.00001 -0.00001 -1.09438 D35 1.01872 -0.00000 0.00000 -0.00001 -0.00001 1.01871 D36 -1.11841 -0.00000 0.00000 -0.00001 -0.00001 -1.11842 D37 1.00380 0.00000 0.00000 -0.00001 -0.00001 1.00379 D38 3.11689 -0.00000 0.00000 -0.00001 -0.00001 3.11688 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00001 0.00001 -0.03433 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00001 0.00001 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98310 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81009 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27575 D68 -2.86785 -0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00002 0.00002 2.85479 D74 -0.28468 0.00000 0.00000 0.00002 0.00002 -0.28466 D75 -0.29985 0.00000 0.00000 0.00003 0.00003 -0.29983 D76 2.84389 0.00000 0.00000 0.00003 0.00003 2.84391 D77 3.13309 -0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02811 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03254 D103 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.207114D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995287 7.984985 6.706997 2 9 0 -2.013257 10.796963 2.824108 3 9 0 2.464991 9.474899 0.055329 4 8 0 1.049347 8.394188 4.508632 5 7 0 1.082636 11.161252 5.094718 6 7 0 2.109822 10.877145 5.921999 7 7 0 2.698317 12.493197 4.451702 8 7 0 -0.529509 7.361460 6.476906 9 7 0 3.814728 4.262552 11.911971 10 6 0 3.050886 11.702708 5.498330 11 6 0 1.451430 12.117188 4.223884 12 6 0 -0.144337 10.404388 5.144984 13 6 0 -0.083830 9.167765 4.205477 14 6 0 -1.387562 8.322389 4.373126 15 6 0 -1.376799 7.100110 3.447922 16 6 0 -1.519751 7.874610 5.800606 17 6 0 -2.201348 7.297028 8.062446 18 6 0 -0.888213 7.035640 7.764943 19 6 0 3.015744 4.734975 11.210634 20 6 0 0.111600 6.450099 8.664307 21 6 0 -0.089924 6.416671 10.052582 22 6 0 0.857131 5.851876 10.892018 23 6 0 2.034208 5.314812 10.349165 24 6 0 2.251435 5.349842 8.964344 25 6 0 1.294786 5.913953 8.134133 26 6 0 0.063570 9.644277 2.769430 27 6 0 1.204413 9.322824 2.034219 28 6 0 1.351648 9.799478 0.739525 29 6 0 0.395573 10.598716 0.128772 30 6 0 -0.748003 10.925733 0.851693 31 6 0 -0.893007 10.448039 2.145213 32 1 0 4.024825 11.739387 5.967507 33 1 0 0.788573 12.504002 3.463074 34 1 0 0.848971 7.941039 5.352918 35 1 0 -2.242251 8.957270 4.125858 36 1 0 -2.739495 7.104864 8.980144 37 1 0 -0.985610 6.851344 10.484961 38 1 0 0.697364 5.831372 11.965100 39 1 0 3.163197 4.933189 8.548632 40 1 0 1.454082 5.936159 7.061429 41 1 0 1.973097 8.705228 2.482048 42 1 0 0.544962 10.954408 -0.884956 43 1 0 -1.528249 11.547351 0.425290 44 1 0 -0.975339 11.056843 4.874949 45 1 0 -0.275459 10.079375 6.178276 46 1 0 -0.498784 6.482919 3.651679 47 1 0 -2.274110 6.495441 3.601927 48 1 0 -1.346567 7.413060 2.401009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893713 0.000000 3 F 8.733795 5.428508 0.000000 4 O 4.621615 4.241520 4.796237 0.000000 5 N 5.414570 3.856543 5.490914 2.828648 0.000000 6 N 5.919708 5.157823 6.042373 3.047506 1.349156 7 N 7.604437 5.265472 5.337852 4.418622 2.190427 8 N 2.553779 5.229448 7.393937 2.726429 4.352916 9 N 9.344761 12.619556 13.021917 8.917801 10.076276 10 C 7.199899 5.798050 5.910387 3.991487 2.080886 11 C 6.558525 3.963133 5.038437 3.755460 1.344684 12 C 4.052321 3.005568 5.794578 2.422959 1.442509 13 C 4.016609 2.878394 4.880015 1.405139 2.474952 14 C 2.854046 2.985711 5.900323 2.441730 3.831673 15 C 3.744874 3.802755 5.648775 2.947190 5.025299 16 C 1.735204 4.200385 7.172677 2.922229 4.251201 17 C 1.714895 6.302785 9.520072 4.939673 5.875729 18 C 2.541705 6.310714 8.753977 4.025339 5.294811 19 C 8.183996 11.505318 12.133055 7.885010 9.079558 20 C 3.979910 7.584073 9.423501 4.682786 5.989979 21 C 4.700391 8.668160 10.762222 5.995322 6.961779 22 C 6.075004 9.888588 11.538862 6.873712 7.864415 23 C 6.759514 10.151966 11.111028 6.675652 7.918053 24 C 6.290286 9.249931 9.819993 5.528692 7.079025 25 C 4.972989 7.936202 8.905997 4.399552 6.067718 26 C 5.254930 2.375896 3.627928 2.357818 2.957477 27 C 6.423562 3.626350 2.351210 2.647476 3.572296 28 C 7.602562 4.082040 1.346480 4.033906 4.571051 29 C 7.848730 3.620304 2.356024 4.946770 5.044711 30 C 6.926967 2.346885 3.614200 4.797123 4.627090 31 C 5.594291 1.355584 4.073177 3.684670 3.620970 32 H 7.995271 6.872231 6.520341 4.708730 3.122896 33 H 6.727715 3.342531 4.857836 4.248737 2.133473 34 H 4.076001 4.769018 5.747060 0.978935 3.238988 35 H 2.859140 2.265273 6.244620 3.361279 4.105009 36 H 2.450966 7.214969 10.599814 6.001008 6.794078 37 H 4.426844 8.678285 11.294552 6.499071 7.204698 38 H 6.776530 10.749990 12.579445 7.892454 8.703919 39 H 7.115617 9.692765 9.656646 5.724375 7.419368 40 H 4.911232 7.321526 7.913915 3.566860 5.595313 41 H 6.561538 4.514795 2.592937 2.248800 3.694729 42 H 8.887552 4.508484 2.599922 5.991654 6.007359 43 H 7.369023 2.559814 4.514188 5.767159 5.363707 44 H 4.107664 2.313171 6.129205 3.365007 2.072307 45 H 3.473252 3.845168 6.735424 2.717108 2.046699 46 H 4.221813 4.646448 5.538017 2.604617 5.144906 47 H 3.518565 4.379057 6.626810 3.933538 5.938515 48 H 4.646172 3.474808 4.927612 3.338426 5.215941 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431031 6.391795 0.000000 9 N 9.085115 11.164475 7.616794 0.000000 10 C 1.321610 1.358164 5.711679 9.852622 0.000000 11 C 2.203357 1.322124 5.622916 11.242205 2.086688 12 C 2.430737 3.595059 3.343918 9.959340 3.466979 13 C 3.268110 4.342749 2.936113 9.932267 4.233658 14 C 4.599727 5.839198 2.466887 10.018996 5.691438 15 C 5.704698 6.833706 3.156097 10.326850 6.707643 16 C 4.712086 6.398671 1.304333 8.879888 5.969626 17 C 5.998745 8.002773 2.305024 7.760159 7.319199 18 C 5.209781 7.322957 1.376178 6.856057 6.514258 19 C 8.155771 10.294364 6.471121 1.163372 9.010047 20 C 5.577802 7.807444 2.454857 5.389419 6.800935 21 C 6.465015 8.721715 3.724422 4.831549 7.651672 22 C 7.177998 9.432645 4.867733 3.509080 8.254494 23 C 7.109505 9.313985 5.075017 2.592271 8.085137 24 C 6.310864 8.461157 4.238821 3.509214 7.280885 25 C 5.494642 7.669202 2.858274 4.832111 6.598562 26 C 3.955478 4.229453 4.394130 11.252565 4.539614 27 C 4.283750 4.257610 5.156637 11.401319 4.590575 28 C 5.347358 4.780157 6.511546 12.710148 5.399623 29 C 6.047946 5.251610 7.185708 13.808742 6.091111 30 C 5.820440 5.224378 6.662942 13.694752 6.051982 31 C 4.844093 4.732883 5.331291 12.482491 5.326527 32 H 2.100660 2.150703 6.337799 9.554258 1.081679 33 H 3.230893 2.150493 6.104610 12.184538 3.146808 34 H 3.245662 4.995440 1.870687 8.083821 4.361162 35 H 5.084543 6.084256 3.317759 10.924785 6.118694 36 H 6.862814 8.894420 3.349041 7.722188 8.172619 37 H 6.827107 9.044448 4.066048 5.637504 8.043352 38 H 7.998370 10.238891 5.828092 3.490270 9.046036 39 H 6.583267 8.611311 4.881047 3.490888 7.425856 40 H 5.112889 7.166139 2.511530 5.648129 6.184347 41 H 4.070526 4.330611 4.901799 10.585481 4.386853 42 H 6.984940 5.956905 8.262008 14.806540 6.898257 43 H 6.625598 5.913584 7.425714 14.613677 6.835814 44 H 3.262946 3.967114 4.052270 10.891593 4.125074 45 H 2.528177 4.201302 2.746049 9.134567 3.763258 46 H 5.591816 6.854556 2.958832 9.579606 6.576966 47 H 6.618227 7.837106 3.472625 10.541185 7.685543 48 H 6.028589 6.809862 4.157305 11.270451 6.879831 11 12 13 14 15 11 C 0.000000 12 C 2.515668 0.000000 13 C 3.325126 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811374 3.913724 2.553596 1.532998 0.000000 16 C 5.414188 2.953198 2.505704 1.501892 2.481009 17 C 7.163190 4.732712 4.781187 3.914677 4.691747 18 C 6.620812 4.331973 4.226438 3.661898 4.345059 19 C 10.283911 8.883718 8.850379 8.888766 9.227567 20 C 7.323141 5.299768 5.225425 4.916014 5.463380 21 C 8.297312 6.323714 6.461980 6.129588 6.763481 22 C 9.169042 7.399777 7.522656 7.323799 7.871664 23 C 9.172296 7.598245 7.554881 7.514457 7.902494 24 C 8.301142 6.773158 6.532750 6.569447 6.830699 25 C 7.334488 5.583018 5.284147 5.209677 5.523125 26 C 3.186986 2.502849 1.520204 2.534761 3.001300 27 C 3.558669 3.558900 2.529422 3.631761 3.688044 28 C 4.185988 4.691691 3.804272 4.784153 4.697491 29 C 4.493387 5.048925 4.347064 5.135735 5.137928 30 C 4.198659 4.366756 3.844404 4.425712 4.665959 31 C 3.550116 3.092094 2.557060 3.118745 3.624877 32 H 3.131345 4.454288 5.157426 6.596353 7.553062 33 H 1.080664 2.847371 3.527425 4.801005 5.821607 34 H 4.367825 2.664205 1.921352 2.471336 3.047987 35 H 4.861890 2.744815 2.170122 1.093028 2.158158 36 H 8.081414 5.685960 5.839996 4.953252 5.697582 37 H 8.536355 6.468942 6.753586 6.299212 7.052293 38 H 10.000326 8.254387 8.482543 8.257733 8.857436 39 H 8.558237 7.242832 6.880248 7.044922 7.164102 40 H 6.801234 5.117887 4.578746 4.582140 4.735621 41 H 3.866213 3.802880 2.723067 3.875147 3.838114 42 H 5.317328 6.094082 5.431388 6.189475 6.109223 43 H 4.861329 5.049465 4.694528 5.099567 5.379330 44 H 2.727164 1.090495 2.193535 2.810515 4.225318 45 H 3.309755 1.091108 2.181671 2.753605 4.188532 46 H 5.989636 4.211118 2.772594 2.166578 1.092407 47 H 6.772778 4.711351 3.507551 2.172200 1.092936 48 H 5.768923 4.233533 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692691 0.000000 20 C 3.590449 2.535598 1.466745 4.226048 0.000000 21 C 4.716916 3.032125 2.500736 3.716767 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314474 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760037 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717061 1.403020 26 C 3.850539 6.217350 5.715420 10.201495 6.704823 27 C 4.868682 7.214054 6.515480 10.418054 7.307862 28 C 6.128996 8.515351 7.874787 11.750001 8.692424 29 C 6.577151 8.977100 8.523773 12.808450 9.494578 30 C 5.864868 8.202113 7.933820 12.641159 9.044730 31 C 4.514116 6.830393 6.574637 11.406107 7.713063 32 H 6.760672 7.930231 7.035194 8.807406 7.110740 33 H 5.676590 7.563493 7.156861 11.195657 8.010047 34 H 2.411572 4.130465 3.107317 7.020440 3.705660 35 H 2.121070 4.272563 4.332322 9.781019 5.694211 36 H 3.491381 1.081063 2.215570 6.611674 2.942314 37 H 4.824475 2.746859 2.727994 4.584370 2.163250 38 H 6.862318 5.077538 4.648187 2.673236 3.408985 39 H 6.175241 5.882385 4.631241 2.673441 3.409786 40 H 3.767088 4.026931 2.681443 4.593204 2.153046 41 H 4.889042 7.109842 6.235671 9.645632 6.838939 42 H 7.644928 10.048614 9.603722 13.823508 10.567167 43 H 6.510232 8.766097 8.639195 13.541786 9.826112 44 H 3.358546 5.079315 4.952749 9.799778 6.063230 45 H 2.559665 3.873061 3.486732 8.044827 4.416085 46 H 2.756277 4.797537 4.168464 8.517336 5.049761 47 H 2.702842 4.532555 4.420772 9.432614 5.596548 48 H 3.435154 5.726777 5.396695 10.188787 6.502495 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967766 8.999360 8.948746 7.848942 6.649154 27 C 8.626423 9.519910 9.267742 8.056518 6.988384 28 C 10.012719 10.904184 10.626537 9.394495 8.353488 29 C 10.779944 11.772552 11.621583 10.443287 9.318873 30 C 10.267476 11.363476 11.376515 10.290884 9.073304 31 C 8.911978 10.034655 10.110560 9.076326 7.823780 32 H 7.870851 8.303486 8.027243 7.276828 6.788450 33 H 9.013820 9.972195 10.032661 9.142535 8.093440 34 H 5.029122 5.919991 5.767524 4.660859 3.470301 35 H 6.798030 8.064153 8.383623 7.524474 6.151315 36 H 2.940061 4.261567 5.278896 5.290533 4.290621 37 H 1.085424 2.135492 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159207 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173526 8.950675 8.566806 7.304536 6.340140 42 H 11.858493 12.838629 12.658134 11.460014 10.359169 43 H 11.003518 12.152402 12.248222 11.207613 9.956453 44 H 7.008783 8.164236 8.485006 7.726907 6.498081 45 H 5.334798 6.432252 6.740321 6.042835 4.862282 46 H 6.414290 7.393188 7.255125 6.088677 4.861380 47 H 6.810860 7.960167 8.092015 7.109745 5.797934 48 H 7.817833 8.910152 8.888502 7.764011 6.487895 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505336 5.409737 6.183925 6.968746 7.043683 33 H 3.030643 3.512043 3.879333 3.860328 3.416330 34 H 3.192536 3.612399 4.998987 5.878819 5.632028 35 H 2.762008 4.048219 5.009259 5.062525 4.102168 36 H 7.271778 8.289730 9.586772 10.019103 9.199825 37 H 8.272283 9.073007 10.446425 11.099599 10.462167 38 H 9.974983 10.538962 11.924240 12.763906 12.310540 39 H 8.074727 8.095881 9.377880 10.519124 10.509563 40 H 5.839942 6.066685 7.409602 8.421497 8.264735 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383432 2.165392 1.084902 44 H 2.740051 3.978428 4.908927 4.961398 4.031806 45 H 3.453184 4.464929 5.683822 6.108722 5.414065 46 H 3.329983 3.685392 4.785844 5.490950 5.257435 47 H 4.009111 4.748887 5.679448 6.002240 5.433257 48 H 2.665061 3.207683 3.966848 4.283283 3.885554 31 32 33 34 35 31 C 0.000000 32 H 6.361022 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989110 4.939209 0.000000 35 H 2.822376 7.099866 4.712163 3.477651 0.000000 36 H 7.829598 8.735605 8.487402 5.170401 5.219458 37 H 9.082741 8.330955 9.187336 5.557966 6.815589 38 H 10.966908 9.052500 10.808179 6.942235 8.936794 39 H 9.373907 7.330002 9.424380 4.961390 8.060584 40 H 7.073547 6.440717 7.518485 2.702723 5.604246 41 H 3.371261 5.056099 4.098316 3.176403 4.531533 42 H 3.392062 7.725405 4.622332 6.934254 6.071686 43 H 2.137792 7.847910 3.938398 6.552723 4.573022 44 H 2.798014 5.163447 2.683103 3.642087 2.564061 45 H 4.096691 4.614380 3.792532 2.553045 3.056110 46 H 4.259933 7.311399 6.160057 2.614722 3.063811 47 H 4.433113 8.530623 6.745526 3.861264 2.517166 48 H 3.079325 7.764590 5.621787 3.716573 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324835 0.000000 38 H 4.726917 2.462429 0.000000 39 H 6.304296 4.964000 4.308053 0.000000 40 H 4.757460 4.302352 4.962821 2.477659 0.000000 41 H 8.185043 8.731405 9.990736 7.242102 5.376601 42 H 11.087237 12.184120 13.834473 11.493598 9.442158 43 H 9.715366 11.115031 13.068779 11.478044 9.187933 44 H 5.965149 7.011316 8.965139 8.253639 6.074881 45 H 4.771755 5.428815 7.244256 6.627682 4.575752 46 H 5.813789 6.860501 8.424266 6.308083 3.967245 47 H 5.432604 7.011637 8.900186 7.514973 5.116676 48 H 6.732031 8.111479 9.907130 8.017543 5.634216 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958046 4.510629 0.000000 45 H 4.539425 7.164357 6.068055 1.773115 0.000000 46 H 3.523760 6.454818 6.092443 4.758600 4.400916 47 H 4.916915 6.925437 6.014078 4.910578 4.845282 48 H 3.563205 5.188120 4.585721 4.419880 4.745972 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326837 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431948304 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887862246 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2017. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1358 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2017. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2198 1152. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000215 -0.000003029 -0.000001873 2 9 -0.000000425 -0.000001658 -0.000000983 3 9 0.000002212 0.000002577 0.000001219 4 8 0.000000644 0.000000765 0.000000207 5 7 -0.000002020 0.000001066 0.000000610 6 7 -0.000002011 0.000001326 0.000001363 7 7 -0.000003062 0.000002176 0.000001632 8 7 0.000000274 -0.000000860 -0.000000619 9 7 0.000000110 0.000002064 0.000001235 10 6 -0.000002762 0.000002158 0.000002147 11 6 -0.000002489 0.000001110 0.000001173 12 6 -0.000001503 -0.000000564 -0.000000075 13 6 0.000000208 -0.000000094 -0.000000210 14 6 0.000000756 -0.000001341 -0.000000907 15 6 0.000002312 -0.000001063 -0.000001025 16 6 0.000000393 -0.000001709 -0.000001146 17 6 -0.000000399 -0.000002479 -0.000001638 18 6 0.000000107 -0.000001424 -0.000000787 19 6 0.000000177 0.000001458 0.000000942 20 6 0.000000040 -0.000000631 -0.000000359 21 6 -0.000000691 -0.000000985 -0.000000652 22 6 -0.000000461 -0.000000399 -0.000000146 23 6 -0.000000060 0.000000815 0.000000514 24 6 0.000000765 0.000001136 0.000000596 25 6 0.000000782 0.000000409 0.000000173 26 6 0.000000462 0.000000162 0.000000044 27 6 0.000001272 0.000001226 0.000000512 28 6 0.000001258 0.000001551 0.000000928 29 6 0.000001181 0.000000827 0.000000250 30 6 0.000000518 -0.000000286 -0.000000264 31 6 -0.000000016 -0.000000567 -0.000000294 32 1 -0.000002960 0.000003106 0.000002453 33 1 -0.000002244 0.000000668 0.000000906 34 1 0.000000599 0.000000348 0.000000346 35 1 0.000000329 -0.000001985 -0.000001346 36 1 -0.000000641 -0.000003138 -0.000001825 37 1 -0.000001296 -0.000001814 -0.000000945 38 1 -0.000001211 -0.000000604 -0.000000198 39 1 0.000001383 0.000001955 0.000001029 40 1 0.000001327 0.000000720 0.000000221 41 1 0.000001434 0.000001832 0.000000907 42 1 0.000001340 0.000001083 0.000000483 43 1 0.000000118 -0.000000871 -0.000000576 44 1 -0.000001867 -0.000001022 -0.000000422 45 1 -0.000001715 -0.000000554 -0.000000057 46 1 0.000002718 -0.000000457 -0.000000749 47 1 0.000002723 -0.000001998 -0.000001716 48 1 0.000002603 -0.000001005 -0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003138 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 0.000000247 RMS 0.000000054 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= 0.00D+00 DEPred=-1.21D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 8.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00232 0.00293 0.00341 0.00475 0.00688 Eigenvalues --- 0.00876 0.00966 0.01481 0.01588 0.01655 Eigenvalues --- 0.01810 0.01900 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02158 0.02171 0.02181 0.02192 Eigenvalues --- 0.02197 0.02206 0.02216 0.02225 0.02233 Eigenvalues --- 0.02239 0.02241 0.02277 0.02291 0.02439 Eigenvalues --- 0.02489 0.02569 0.03154 0.03536 0.04691 Eigenvalues --- 0.04773 0.04899 0.05268 0.05461 0.05552 Eigenvalues --- 0.05634 0.06052 0.06367 0.06729 0.07201 Eigenvalues --- 0.07293 0.08470 0.08502 0.09357 0.12768 Eigenvalues --- 0.14985 0.15705 0.15736 0.15909 0.15982 Eigenvalues --- 0.15998 0.16001 0.16003 0.16005 0.16013 Eigenvalues --- 0.16021 0.16107 0.16139 0.16957 0.18553 Eigenvalues --- 0.19275 0.20570 0.21129 0.22014 0.22165 Eigenvalues --- 0.22704 0.22946 0.23413 0.23682 0.23970 Eigenvalues --- 0.24267 0.24713 0.24951 0.24975 0.25018 Eigenvalues --- 0.25178 0.25422 0.25805 0.25923 0.26867 Eigenvalues --- 0.28112 0.29535 0.29852 0.30162 0.30587 Eigenvalues --- 0.31847 0.33550 0.34392 0.34468 0.34589 Eigenvalues --- 0.34616 0.34832 0.34886 0.34988 0.35289 Eigenvalues --- 0.35361 0.35392 0.35415 0.35430 0.35458 Eigenvalues --- 0.35657 0.35914 0.35999 0.36588 0.37131 Eigenvalues --- 0.40876 0.41415 0.42202 0.42304 0.42742 Eigenvalues --- 0.43081 0.43741 0.45375 0.46167 0.46479 Eigenvalues --- 0.46809 0.46965 0.47153 0.47348 0.47738 Eigenvalues --- 0.47917 0.48339 0.49529 0.51721 0.52290 Eigenvalues --- 0.52709 0.54212 0.54763 0.56132 0.59451 Eigenvalues --- 0.63894 0.67448 1.25826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-4.40040488D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31950162D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 -0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 -0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 -0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 -0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 -0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 -0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 -0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00001 0.00001 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 -0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55339 0.00000 0.00000 0.00002 0.00002 -1.55337 D15 2.59039 0.00000 0.00000 0.00002 0.00002 2.59041 D16 0.54156 0.00000 0.00000 0.00002 0.00002 0.54158 D17 1.48098 0.00000 0.00000 0.00002 0.00002 1.48100 D18 -0.65842 0.00000 0.00000 0.00002 0.00002 -0.65840 D19 -2.70725 0.00000 0.00000 0.00002 0.00002 -2.70723 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00001 -0.00001 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94593 0.00000 0.00000 0.00001 0.00001 0.94595 D31 3.06814 0.00000 0.00000 0.00001 0.00001 3.06815 D32 -1.10195 0.00000 0.00000 0.00001 0.00001 -1.10194 D33 3.06660 -0.00000 0.00000 0.00001 0.00001 3.06661 D34 -1.09438 0.00000 0.00000 0.00001 0.00001 -1.09437 D35 1.01871 0.00000 0.00000 0.00001 0.00001 1.01872 D36 -1.11842 -0.00000 0.00000 0.00001 0.00001 -1.11841 D37 1.00379 0.00000 0.00000 0.00001 0.00001 1.00380 D38 3.11688 0.00000 0.00000 0.00001 0.00001 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03433 -0.00000 0.00000 -0.00001 -0.00001 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00001 -0.00001 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 -0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81009 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27575 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28468 D75 -0.29983 -0.00000 0.00000 -0.00002 -0.00002 -0.29985 D76 2.84391 -0.00000 0.00000 -0.00003 -0.00003 2.84389 D77 3.13310 0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02811 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.541735D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995281 7.984997 6.707001 2 9 0 -2.013256 10.796951 2.824106 3 9 0 2.465012 9.474917 0.055344 4 8 0 1.049351 8.394184 4.508636 5 7 0 1.082625 11.161262 5.094711 6 7 0 2.109829 10.877153 5.921971 7 7 0 2.698279 12.493236 4.451688 8 7 0 -0.529509 7.361450 6.476906 9 7 0 3.814717 4.262525 11.911967 10 6 0 3.050876 11.702734 5.498298 11 6 0 1.451392 12.117216 4.223886 12 6 0 -0.144339 10.404383 5.144987 13 6 0 -0.083826 9.167760 4.205480 14 6 0 -1.387558 8.322381 4.373125 15 6 0 -1.376789 7.100102 3.447924 16 6 0 -1.519749 7.874606 5.800606 17 6 0 -2.201344 7.297041 8.062451 18 6 0 -0.888212 7.035641 7.764945 19 6 0 3.015734 4.734953 11.210632 20 6 0 0.111599 6.450095 8.664308 21 6 0 -0.089907 6.416702 10.052587 22 6 0 0.857145 5.851901 10.892022 23 6 0 2.034201 5.314796 10.349164 24 6 0 2.251411 5.349792 8.964340 25 6 0 1.294766 5.913910 8.134130 26 6 0 0.063576 9.644275 2.769434 27 6 0 1.204425 9.322829 2.034227 28 6 0 1.351663 9.799488 0.739535 29 6 0 0.395587 10.598722 0.128780 30 6 0 -0.747994 10.925731 0.851696 31 6 0 -0.893002 10.448032 2.145214 32 1 0 4.024823 11.739417 5.967458 33 1 0 0.788517 12.504033 3.463095 34 1 0 0.848974 7.941032 5.352921 35 1 0 -2.242247 8.957261 4.125854 36 1 0 -2.739487 7.104885 8.980152 37 1 0 -0.985577 6.851407 10.484968 38 1 0 0.697392 5.831424 11.965107 39 1 0 3.163157 4.933108 8.548624 40 1 0 1.454047 5.936091 7.061423 41 1 0 1.973110 8.705237 2.482059 42 1 0 0.544979 10.954418 -0.884946 43 1 0 -1.528242 11.547345 0.425291 44 1 0 -0.975348 11.056829 4.874953 45 1 0 -0.275453 10.079370 6.178279 46 1 0 -0.498773 6.482912 3.651684 47 1 0 -2.274099 6.495431 3.601926 48 1 0 -1.346552 7.413051 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893703 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621612 4.241520 4.796237 0.000000 5 N 5.414559 3.856534 5.490900 2.828658 0.000000 6 N 5.919712 5.157813 6.042328 3.047501 1.349156 7 N 7.604425 5.265450 5.337837 4.418645 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352930 9 N 9.344761 12.619557 13.021915 8.917801 10.076303 10 C 7.199899 5.798033 5.910343 3.991495 2.080886 11 C 6.558505 3.963114 5.038444 3.755487 1.344683 12 C 4.052307 3.005569 5.794574 2.422960 1.442510 13 C 4.016604 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900328 2.441730 3.831675 15 C 3.744883 3.802753 5.648785 2.947188 5.025300 16 C 1.735204 4.200381 7.172681 2.922229 4.251205 17 C 1.714895 6.302778 9.520073 4.939670 5.875724 18 C 2.541705 6.310710 8.753978 4.025337 5.294817 19 C 8.183995 11.505319 12.133054 7.885010 9.079583 20 C 3.979910 7.584071 9.423501 4.682785 5.989992 21 C 4.700392 8.668148 10.762210 5.995309 6.961768 22 C 6.075005 9.888579 11.538851 6.873701 7.864411 23 C 6.759512 10.151966 11.111028 6.675651 7.918076 24 C 6.290283 9.249941 9.820005 5.528704 7.079073 25 C 4.972987 7.936211 8.906011 4.399567 6.067765 26 C 5.254926 2.375896 3.627928 2.357818 2.957470 27 C 6.423562 3.626350 2.351210 2.647476 3.572286 28 C 7.602562 4.082040 1.346480 4.033906 4.571036 29 C 7.848729 3.620304 2.356024 4.946770 5.044695 30 C 6.926962 2.346885 3.614200 4.797123 4.627074 31 C 5.594285 1.355584 4.073177 3.684670 3.620958 32 H 7.995277 6.872213 6.520281 4.708734 3.122896 33 H 6.727685 3.342510 4.857875 4.248770 2.133473 34 H 4.075999 4.769018 5.747060 0.978935 3.239003 35 H 2.859139 2.265269 6.244623 3.361279 4.105007 36 H 2.450968 7.214962 10.599815 6.001004 6.794070 37 H 4.426846 8.678263 11.294531 6.499049 7.204663 38 H 6.776532 10.749975 12.579427 7.892437 8.703902 39 H 7.115614 9.692782 9.656669 5.724398 7.419436 40 H 4.911227 7.321544 7.913943 3.566892 5.595383 41 H 6.561539 4.514795 2.592937 2.248800 3.694722 42 H 8.887551 4.508484 2.599922 5.991654 6.007342 43 H 7.369017 2.559813 4.514188 5.767159 5.363691 44 H 4.107637 2.313172 6.129205 3.365007 2.072306 45 H 3.473242 3.845174 6.735418 2.717106 2.046701 46 H 4.221821 4.646447 5.538030 2.604614 5.144910 47 H 3.518580 4.379054 6.626821 3.933537 5.938517 48 H 4.646180 3.474807 4.927622 3.338422 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431052 6.391818 0.000000 9 N 9.085153 11.164533 7.616793 0.000000 10 C 1.321610 1.358165 5.711705 9.852681 0.000000 11 C 2.203357 1.322123 5.622932 11.242244 2.086688 12 C 2.430739 3.595058 3.343920 9.959346 3.466979 13 C 3.268102 4.342754 2.936114 9.932267 4.233655 14 C 4.599728 5.839200 2.466886 10.018994 5.691440 15 C 5.704693 6.833711 3.156092 10.326840 6.707643 16 C 4.712097 6.398678 1.304333 8.879887 5.969637 17 C 5.998756 8.002772 2.305024 7.760158 7.319210 18 C 5.209800 7.322973 1.376178 6.856057 6.514281 19 C 8.155809 10.294418 6.471120 1.163372 9.010103 20 C 5.577830 7.807473 2.454856 5.389419 6.800970 21 C 6.465018 8.721715 3.724419 4.831549 7.651680 22 C 7.178008 9.432657 4.867730 3.509080 8.254512 23 C 7.109541 9.314033 5.075016 2.592271 8.085189 24 C 6.310926 8.461236 4.238823 3.509214 7.280966 25 C 5.494703 7.669274 2.858276 4.832110 6.598638 26 C 3.955456 4.229446 4.394130 11.252565 4.539594 27 C 4.283716 4.257603 5.156639 11.401318 4.590546 28 C 5.347319 4.780139 6.511548 12.710147 5.399583 29 C 6.047909 5.251581 7.185710 13.808742 6.091069 30 C 5.820412 5.224347 6.662943 13.694752 6.051946 31 C 4.844072 4.732861 5.331291 12.482492 5.326502 32 H 2.100660 2.150703 6.337829 9.554332 1.081679 33 H 3.230893 2.150493 6.104622 12.184572 3.146808 34 H 3.245671 4.995468 1.870688 8.083820 4.361182 35 H 5.084544 6.084249 3.317759 10.924785 6.118691 36 H 6.862824 8.894415 3.349041 7.722185 8.172627 37 H 6.827087 9.044418 4.066043 5.637505 8.043333 38 H 7.998366 10.238884 5.828089 3.490270 9.046037 39 H 6.583349 8.611419 4.881050 3.490887 7.425963 40 H 5.112973 7.166239 2.511534 5.648129 6.184448 41 H 4.070492 4.330617 4.901802 10.585480 4.386829 42 H 6.984901 5.956872 8.262009 14.806540 6.898210 43 H 6.625572 5.913549 7.425714 14.613677 6.835779 44 H 3.262950 3.967108 4.052265 10.891596 4.125074 45 H 2.528186 4.201303 2.746054 9.134570 3.763263 46 H 5.591811 6.854570 2.958825 9.579593 6.576969 47 H 6.618227 7.837110 3.472621 10.541174 7.685544 48 H 6.028577 6.809861 4.157300 11.270440 6.879822 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953195 2.505703 1.501892 2.481009 17 C 7.163180 4.732699 4.781182 3.914677 4.691752 18 C 6.620819 4.331969 4.226436 3.661897 4.345059 19 C 10.283947 8.883724 8.850379 8.888763 9.227558 20 C 7.323158 5.299767 5.225423 4.916013 5.463376 21 C 8.297301 6.323694 6.461967 6.129583 6.763481 22 C 9.169042 7.399762 7.522646 7.323795 7.871662 23 C 9.172328 7.598249 7.554881 7.514455 7.902486 24 C 8.301202 6.773180 6.532761 6.569447 6.830686 25 C 7.334544 5.583041 5.284160 5.209678 5.523113 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558679 3.558897 2.529422 3.631765 3.688051 28 C 4.185990 4.691687 3.804271 4.784156 4.697499 29 C 4.493378 5.048922 4.347064 5.135737 5.137935 30 C 4.198643 4.366754 3.844404 4.425712 4.665963 31 C 3.550104 3.092093 2.557060 3.118744 3.624878 32 H 3.131345 4.454289 5.157421 6.596355 7.553060 33 H 1.080664 2.847369 3.527441 4.801007 5.821620 34 H 4.367852 2.664208 1.921353 2.471336 3.047983 35 H 4.861882 2.744815 2.170122 1.093028 2.158158 36 H 8.081398 5.685946 5.839990 4.953252 5.697589 37 H 8.536317 6.468904 6.753563 6.299204 7.052297 38 H 10.000309 8.254363 8.482526 8.257728 8.857436 39 H 8.558323 7.242868 6.880268 7.044925 7.164085 40 H 6.801318 5.117929 4.578772 4.582144 4.735603 41 H 3.866232 3.802877 2.723067 3.875151 3.838121 42 H 5.317317 6.094078 5.431388 6.189477 6.109231 43 H 4.861307 5.049463 4.694528 5.099567 5.379333 44 H 2.727155 1.090495 2.193534 2.810508 4.225312 45 H 3.309752 1.091109 2.181672 2.753610 4.188535 46 H 5.989652 4.211117 2.772594 2.166578 1.092407 47 H 6.772783 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233532 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032128 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451131 2.424764 25 C 4.148633 3.760448 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201495 6.704822 27 C 4.868684 7.214053 6.515480 10.418054 7.307862 28 C 6.128998 8.515351 7.874787 11.750000 8.692423 29 C 6.577152 8.977098 8.523773 12.808450 9.494578 30 C 5.864868 8.202109 7.933818 12.641160 9.044729 31 C 4.514114 6.830388 6.574634 11.406108 7.713062 32 H 6.760687 7.930250 7.035225 8.807477 7.110784 33 H 5.676588 7.563472 7.156860 11.195688 8.010057 34 H 2.411573 4.130463 3.107316 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942312 37 H 4.824471 2.746865 2.727993 4.584371 2.163249 38 H 6.862316 5.077541 4.648186 2.673236 3.408985 39 H 6.175243 5.882382 4.631241 2.673440 3.409785 40 H 3.767090 4.026925 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645631 6.838940 42 H 7.644930 10.048612 9.603721 13.823508 10.567166 43 H 6.510230 8.766092 8.639192 13.541787 9.826111 44 H 3.358534 5.079293 4.952737 9.799779 6.063223 45 H 2.559667 3.873050 3.486728 8.044829 4.416083 46 H 2.756278 4.797543 4.168463 8.517324 5.049755 47 H 2.702843 4.532566 4.420774 9.432604 5.596546 48 H 3.435154 5.726783 5.396694 10.188777 6.502491 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967754 8.999349 8.948746 7.848953 6.649166 27 C 8.626411 9.519899 9.267741 8.056530 6.988398 28 C 10.012707 10.904173 10.626537 9.394507 8.353501 29 C 10.779932 11.772541 11.621582 10.443298 9.318885 30 C 10.267463 11.363466 11.376514 10.290895 9.073315 31 C 8.911966 10.034645 10.110560 9.076336 7.823791 32 H 7.870870 8.303516 8.027308 7.276923 6.788536 33 H 9.013802 9.972188 10.032687 9.142589 8.093490 34 H 5.029110 5.919982 5.767523 4.660870 3.470314 35 H 6.798026 8.064150 8.383623 7.524476 6.151318 36 H 2.940065 4.261570 5.278893 5.290526 4.290614 37 H 1.085424 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150504 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173514 8.950664 8.566806 7.304549 6.340155 42 H 11.858481 12.838618 12.658134 11.460026 10.359181 43 H 11.003506 12.152392 12.248221 11.207623 9.956463 44 H 7.008757 8.164216 8.485005 7.726923 6.498097 45 H 5.334775 6.432235 6.740322 6.042855 4.862304 46 H 6.414289 7.393184 7.255114 6.088660 4.861364 47 H 6.810868 7.960171 8.092007 7.109727 5.797916 48 H 7.817831 8.910149 8.888493 7.763999 6.487884 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505312 5.409699 6.183873 6.968694 7.043641 33 H 3.030664 3.512079 3.879366 3.860345 3.416330 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102167 36 H 7.271773 8.289728 9.586770 10.019101 9.199821 37 H 8.272261 9.072985 10.446403 11.099577 10.462145 38 H 9.974966 10.538945 11.924222 12.763888 12.310524 39 H 8.074747 8.095903 9.377902 10.519145 10.509583 40 H 5.839966 6.066713 7.409628 8.421521 8.264756 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740052 3.978428 4.908928 4.961400 4.031808 45 H 3.453183 4.464925 5.683817 6.108720 5.414065 46 H 3.329987 3.685401 4.785854 5.490959 5.257440 47 H 4.009113 4.748894 5.679456 6.002246 5.433260 48 H 2.665062 3.207689 3.966856 4.283291 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360993 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989128 4.939238 0.000000 35 H 2.822375 7.099864 4.712152 3.477652 0.000000 36 H 7.829593 8.735623 8.487375 5.170397 5.219459 37 H 9.082719 8.330946 9.187290 5.557947 6.815582 38 H 10.966892 9.052512 10.808155 6.942221 8.936790 39 H 9.373926 7.330125 9.424459 4.961408 8.060589 40 H 7.073568 6.440826 7.518561 2.702755 5.604250 41 H 3.371261 5.056064 4.098359 3.176403 4.531536 42 H 3.392062 7.725347 4.622346 6.934255 6.071688 43 H 2.137792 7.847869 3.938386 6.552724 4.573020 44 H 2.798016 5.163449 2.683088 3.642087 2.564054 45 H 4.096693 4.614388 3.792525 2.553046 3.056118 46 H 4.259935 7.311400 6.160080 2.614716 3.063811 47 H 4.433113 8.530625 6.745532 3.861261 2.517165 48 H 3.079326 7.764578 5.621801 3.716568 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726922 2.462430 0.000000 39 H 6.304288 4.964000 4.308053 0.000000 40 H 4.757450 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731384 9.990718 7.242126 5.376632 42 H 11.087235 12.184098 13.834455 11.493619 9.442182 43 H 9.715360 11.115009 13.068763 11.478062 9.187953 44 H 5.965125 7.011273 8.965110 8.253669 6.074913 45 H 4.771742 5.428774 7.244229 6.627714 4.575793 46 H 5.813796 6.860505 8.424265 6.308062 3.967220 47 H 5.432618 7.011653 8.900194 7.514948 5.116645 48 H 6.732039 8.111480 9.907128 8.017528 5.634200 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958047 4.510631 0.000000 45 H 4.539419 7.164354 6.068056 1.773115 0.000000 46 H 3.523770 6.454827 6.092447 4.758595 4.400916 47 H 4.916923 6.925445 6.014079 4.910571 4.845287 48 H 3.563211 5.188129 4.585725 4.419877 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432031945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887945620 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000017 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2919 2756. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000249 -0.000003011 -0.000001839 2 9 -0.000000529 -0.000001616 -0.000000948 3 9 0.000002122 0.000002574 0.000001280 4 8 0.000000682 0.000000720 0.000000397 5 7 -0.000002181 0.000000566 0.000000917 6 7 -0.000002330 0.000001531 0.000001244 7 7 -0.000002642 0.000002161 0.000001968 8 7 0.000000424 -0.000000840 -0.000000721 9 7 0.000000134 0.000002056 0.000001261 10 6 -0.000002723 0.000002391 0.000001795 11 6 -0.000002393 0.000001021 0.000001107 12 6 -0.000001369 -0.000000295 0.000000001 13 6 -0.000000007 -0.000000166 -0.000000127 14 6 0.000000806 -0.000001258 -0.000000984 15 6 0.000002267 -0.000001200 -0.000001147 16 6 0.000000454 -0.000001701 -0.000001046 17 6 -0.000000357 -0.000002546 -0.000001535 18 6 0.000000017 -0.000001372 -0.000000843 19 6 0.000000149 0.000001464 0.000000942 20 6 0.000000037 -0.000000645 -0.000000474 21 6 -0.000000689 -0.000001039 -0.000000493 22 6 -0.000000748 -0.000000296 -0.000000093 23 6 0.000000174 0.000000714 0.000000437 24 6 0.000000821 0.000001149 0.000000585 25 6 0.000000768 0.000000477 0.000000140 26 6 0.000000532 0.000000117 0.000000008 27 6 0.000001143 0.000001211 0.000000633 28 6 0.000001444 0.000001568 0.000000698 29 6 0.000001126 0.000000798 0.000000328 30 6 0.000000413 -0.000000272 -0.000000201 31 6 0.000000172 -0.000000554 -0.000000435 32 1 -0.000003047 0.000003070 0.000002445 33 1 -0.000002357 0.000000710 0.000000750 34 1 0.000000561 0.000000474 0.000000167 35 1 0.000000354 -0.000002010 -0.000001321 36 1 -0.000000721 -0.000003109 -0.000001878 37 1 -0.000001282 -0.000001865 -0.000000943 38 1 -0.000001224 -0.000000627 -0.000000175 39 1 0.000001403 0.000001985 0.000001011 40 1 0.000001359 0.000000729 0.000000246 41 1 0.000001463 0.000001817 0.000000913 42 1 0.000001355 0.000001082 0.000000457 43 1 0.000000145 -0.000000873 -0.000000575 44 1 -0.000001844 -0.000001029 -0.000000318 45 1 -0.000001704 -0.000000653 -0.000000138 46 1 0.000002726 -0.000000450 -0.000000734 47 1 0.000002741 -0.000001954 -0.000001694 48 1 0.000002601 -0.000001001 -0.000001068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003109 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 0.000000155 RMS 0.000000032 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= 2.27D-12 DEPred=-1.54D-11 R=-1.47D-01 Trust test=-1.47D-01 RLast= 8.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00216 0.00285 0.00329 0.00450 0.00750 Eigenvalues --- 0.00867 0.00963 0.01476 0.01589 0.01656 Eigenvalues --- 0.01810 0.01900 0.02046 0.02064 0.02125 Eigenvalues --- 0.02137 0.02157 0.02170 0.02182 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02242 0.02276 0.02290 0.02441 Eigenvalues --- 0.02487 0.02555 0.03155 0.03536 0.04688 Eigenvalues --- 0.04773 0.04894 0.05272 0.05481 0.05559 Eigenvalues --- 0.05635 0.06058 0.06337 0.06752 0.07211 Eigenvalues --- 0.07329 0.08465 0.08504 0.09364 0.12788 Eigenvalues --- 0.15219 0.15701 0.15754 0.15915 0.15983 Eigenvalues --- 0.15997 0.16001 0.16003 0.16006 0.16013 Eigenvalues --- 0.16022 0.16104 0.16148 0.17021 0.18574 Eigenvalues --- 0.19330 0.20581 0.21153 0.22016 0.22138 Eigenvalues --- 0.22659 0.22944 0.23438 0.23667 0.23983 Eigenvalues --- 0.24265 0.24719 0.24946 0.24975 0.25019 Eigenvalues --- 0.25191 0.25406 0.25801 0.25930 0.26956 Eigenvalues --- 0.28173 0.29545 0.29859 0.30157 0.30598 Eigenvalues --- 0.31878 0.33541 0.34390 0.34468 0.34592 Eigenvalues --- 0.34606 0.34835 0.34899 0.34989 0.35289 Eigenvalues --- 0.35362 0.35392 0.35416 0.35431 0.35459 Eigenvalues --- 0.35657 0.35914 0.36014 0.36587 0.37133 Eigenvalues --- 0.40922 0.41411 0.42253 0.42322 0.42716 Eigenvalues --- 0.43119 0.43804 0.45375 0.46140 0.46527 Eigenvalues --- 0.46814 0.46944 0.47167 0.47374 0.47754 Eigenvalues --- 0.47923 0.48386 0.49517 0.51790 0.52332 Eigenvalues --- 0.52718 0.54209 0.54657 0.56124 0.59404 Eigenvalues --- 0.64088 0.67566 1.25844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-2.07957970D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15821873D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 -0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 -0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 -0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 -0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 -0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 -0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09593 D14 -1.55337 -0.00000 0.00000 -0.00002 -0.00002 -1.55339 D15 2.59041 -0.00000 0.00000 -0.00002 -0.00002 2.59039 D16 0.54158 -0.00000 0.00000 -0.00002 -0.00002 0.54156 D17 1.48100 -0.00000 0.00000 -0.00002 -0.00002 1.48098 D18 -0.65840 -0.00000 0.00000 -0.00002 -0.00002 -0.65842 D19 -2.70723 -0.00000 0.00000 -0.00002 -0.00002 -2.70725 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00001 -0.00001 0.94594 D31 3.06815 -0.00000 0.00000 -0.00001 -0.00001 3.06814 D32 -1.10194 -0.00000 0.00000 -0.00001 -0.00001 -1.10195 D33 3.06661 -0.00000 0.00000 -0.00001 -0.00001 3.06660 D34 -1.09437 -0.00000 0.00000 -0.00001 -0.00001 -1.09438 D35 1.01872 -0.00000 0.00000 -0.00001 -0.00001 1.01871 D36 -1.11841 -0.00000 0.00000 -0.00001 -0.00001 -1.11842 D37 1.00380 -0.00000 0.00000 -0.00001 -0.00001 1.00379 D38 3.11689 0.00000 0.00000 -0.00001 -0.00001 3.11688 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00001 0.00001 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00001 0.00001 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98310 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 -0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00002 0.00002 2.85479 D74 -0.28468 0.00000 0.00000 0.00002 0.00002 -0.28466 D75 -0.29985 0.00000 0.00000 0.00002 0.00002 -0.29983 D76 2.84389 0.00000 0.00000 0.00002 0.00002 2.84391 D77 3.13309 -0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03254 D103 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 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=-9.665291D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995286 7.984987 6.706998 2 9 0 -2.013257 10.796962 2.824108 3 9 0 2.464994 9.474900 0.055331 4 8 0 1.049347 8.394188 4.508633 5 7 0 1.082634 11.161254 5.094717 6 7 0 2.109823 10.877147 5.921995 7 7 0 2.698312 12.493202 4.451699 8 7 0 -0.529509 7.361458 6.476906 9 7 0 3.814727 4.262549 11.911970 10 6 0 3.050885 11.702711 5.498325 11 6 0 1.451425 12.117192 4.223884 12 6 0 -0.144337 10.404387 5.144985 13 6 0 -0.083830 9.167764 4.205477 14 6 0 -1.387562 8.322388 4.373126 15 6 0 -1.376798 7.100110 3.447922 16 6 0 -1.519751 7.874610 5.800606 17 6 0 -2.201348 7.297029 8.062446 18 6 0 -0.888213 7.035640 7.764943 19 6 0 3.015743 4.734972 11.210633 20 6 0 0.111600 6.450098 8.664307 21 6 0 -0.089922 6.416674 10.052582 22 6 0 0.857132 5.851878 10.892018 23 6 0 2.034207 5.314810 10.349165 24 6 0 2.251433 5.349837 8.964344 25 6 0 1.294784 5.913949 8.134133 26 6 0 0.063570 9.644277 2.769431 27 6 0 1.204415 9.322824 2.034221 28 6 0 1.351650 9.799479 0.739526 29 6 0 0.395575 10.598717 0.128774 30 6 0 -0.748001 10.925733 0.851694 31 6 0 -0.893007 10.448038 2.145213 32 1 0 4.024826 11.739391 5.967499 33 1 0 0.788565 12.504006 3.463077 34 1 0 0.848971 7.941038 5.352918 35 1 0 -2.242251 8.957269 4.125858 36 1 0 -2.739494 7.104867 8.980145 37 1 0 -0.985607 6.851350 10.484962 38 1 0 0.697367 5.831377 11.965101 39 1 0 3.163193 4.933181 8.548631 40 1 0 1.454079 5.936153 7.061429 41 1 0 1.973098 8.705229 2.482050 42 1 0 0.544965 10.954409 -0.884954 43 1 0 -1.528248 11.547350 0.425290 44 1 0 -0.975340 11.056841 4.874950 45 1 0 -0.275457 10.079374 6.178276 46 1 0 -0.498783 6.482918 3.651679 47 1 0 -2.274109 6.495440 3.601927 48 1 0 -1.346565 7.413059 2.401009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893713 0.000000 3 F 8.733795 5.428508 0.000000 4 O 4.621614 4.241520 4.796237 0.000000 5 N 5.414569 3.856542 5.490912 2.828650 0.000000 6 N 5.919709 5.157821 6.042366 3.047505 1.349156 7 N 7.604436 5.265469 5.337849 4.418625 2.190427 8 N 2.553779 5.229448 7.393937 2.726429 4.352919 9 N 9.344761 12.619556 13.021915 8.917801 10.076280 10 C 7.199900 5.798047 5.910380 3.991488 2.080886 11 C 6.558522 3.963130 5.038438 3.755464 1.344684 12 C 4.052320 3.005569 5.794578 2.422959 1.442509 13 C 4.016609 2.878394 4.880015 1.405139 2.474952 14 C 2.854046 2.985711 5.900324 2.441730 3.831674 15 C 3.744875 3.802754 5.648776 2.947190 5.025299 16 C 1.735204 4.200385 7.172677 2.922229 4.251202 17 C 1.714895 6.302785 9.520072 4.939673 5.875729 18 C 2.541705 6.310714 8.753976 4.025338 5.294812 19 C 8.183996 11.505319 12.133054 7.885010 9.079561 20 C 3.979910 7.584073 9.423500 4.682786 5.989981 21 C 4.700392 8.668159 10.762220 5.995321 6.961779 22 C 6.075004 9.888588 11.538860 6.873711 7.864416 23 C 6.759513 10.151967 11.111028 6.675652 7.918056 24 C 6.290285 9.249933 9.819993 5.528693 7.079031 25 C 4.972989 7.936203 8.905998 4.399554 6.067724 26 C 5.254930 2.375896 3.627928 2.357817 2.957476 27 C 6.423562 3.626350 2.351210 2.647476 3.572295 28 C 7.602562 4.082040 1.346480 4.033905 4.571048 29 C 7.848730 3.620304 2.356024 4.946770 5.044709 30 C 6.926967 2.346885 3.614200 4.797123 4.627088 31 C 5.594291 1.355584 4.073177 3.684670 3.620968 32 H 7.995272 6.872228 6.520331 4.708731 3.122896 33 H 6.727711 3.342527 4.857842 4.248741 2.133473 34 H 4.076001 4.769018 5.747059 0.978935 3.238990 35 H 2.859139 2.265273 6.244621 3.361279 4.105009 36 H 2.450967 7.214969 10.599814 6.001007 6.794078 37 H 4.426845 8.678283 11.294550 6.499069 7.204695 38 H 6.776530 10.749989 12.579443 7.892453 8.703919 39 H 7.115616 9.692766 9.656647 5.724377 7.419376 40 H 4.911231 7.321528 7.913917 3.566863 5.595320 41 H 6.561538 4.514795 2.592937 2.248799 3.694728 42 H 8.887553 4.508484 2.599922 5.991654 6.007357 43 H 7.369023 2.559814 4.514188 5.767159 5.363704 44 H 4.107660 2.313172 6.129206 3.365007 2.072307 45 H 3.473251 3.845169 6.735423 2.717107 2.046700 46 H 4.221814 4.646448 5.538018 2.604616 5.144906 47 H 3.518566 4.379057 6.626811 3.933538 5.938516 48 H 4.646173 3.474807 4.927614 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431034 6.391798 0.000000 9 N 9.085120 11.164484 7.616794 0.000000 10 C 1.321610 1.358164 5.711683 9.852630 0.000000 11 C 2.203357 1.322124 5.622918 11.242210 2.086688 12 C 2.430738 3.595059 3.343918 9.959341 3.466979 13 C 3.268109 4.342750 2.936113 9.932267 4.233657 14 C 4.599727 5.839198 2.466887 10.018996 5.691439 15 C 5.704697 6.833706 3.156096 10.326848 6.707643 16 C 4.712088 6.398672 1.304333 8.879888 5.969627 17 C 5.998747 8.002773 2.305024 7.760159 7.319201 18 C 5.209784 7.322959 1.376178 6.856057 6.514262 19 C 8.155776 10.294372 6.471121 1.163372 9.010055 20 C 5.577807 7.807449 2.454857 5.389419 6.800940 21 C 6.465017 8.721717 3.724422 4.831549 7.651675 22 C 7.178001 9.432648 4.867733 3.509080 8.254498 23 C 7.109510 9.313992 5.075017 2.592271 8.085145 24 C 6.310871 8.461167 4.238821 3.509214 7.280895 25 C 5.494650 7.669210 2.858274 4.832111 6.598572 26 C 3.955474 4.229452 4.394130 11.252564 4.539611 27 C 4.283745 4.257608 5.156637 11.401318 4.590570 28 C 5.347352 4.780154 6.511546 12.710148 5.399616 29 C 6.047940 5.251605 7.185709 13.808742 6.091105 30 C 5.820436 5.224373 6.662943 13.694752 6.051976 31 C 4.844090 4.732879 5.331292 12.482491 5.326523 32 H 2.100660 2.150703 6.337803 9.554268 1.081679 33 H 3.230893 2.150493 6.104611 12.184542 3.146808 34 H 3.245663 4.995444 1.870687 8.083821 4.361164 35 H 5.084544 6.084255 3.317759 10.924785 6.118693 36 H 6.862816 8.894420 3.349041 7.722188 8.172621 37 H 6.827107 9.044447 4.066048 5.637504 8.043353 38 H 7.998372 10.238892 5.828092 3.490270 9.046039 39 H 6.583277 8.611323 4.881047 3.490888 7.425868 40 H 5.112898 7.166150 2.511530 5.648129 6.184358 41 H 4.070521 4.330611 4.901799 10.585480 4.386849 42 H 6.984934 5.956899 8.262008 14.806540 6.898249 43 H 6.625594 5.913578 7.425714 14.613677 6.835809 44 H 3.262947 3.967114 4.052269 10.891593 4.125074 45 H 2.528178 4.201302 2.746049 9.134567 3.763258 46 H 5.591815 6.854557 2.958831 9.579604 6.576966 47 H 6.618227 7.837106 3.472624 10.541183 7.685543 48 H 6.028587 6.809861 4.157304 11.270450 6.879829 11 12 13 14 15 11 C 0.000000 12 C 2.515668 0.000000 13 C 3.325127 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811375 3.913724 2.553596 1.532998 0.000000 16 C 5.414189 2.953198 2.505704 1.501892 2.481009 17 C 7.163189 4.732710 4.781186 3.914677 4.691747 18 C 6.620814 4.331973 4.226438 3.661897 4.345059 19 C 10.283916 8.883719 8.850379 8.888765 9.227566 20 C 7.323144 5.299767 5.225425 4.916014 5.463379 21 C 8.297312 6.323712 6.461979 6.129588 6.763481 22 C 9.169044 7.399776 7.522655 7.323799 7.871664 23 C 9.172301 7.598246 7.554881 7.514457 7.902493 24 C 8.301149 6.773161 6.532751 6.569447 6.830697 25 C 7.334494 5.583020 5.284148 5.209677 5.523124 26 C 3.186986 2.502849 1.520204 2.534761 3.001300 27 C 3.558670 3.558900 2.529422 3.631762 3.688045 28 C 4.185988 4.691690 3.804272 4.784153 4.697492 29 C 4.493385 5.048925 4.347064 5.135735 5.137929 30 C 4.198656 4.366756 3.844404 4.425712 4.665960 31 C 3.550114 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454288 5.157425 6.596353 7.553061 33 H 1.080664 2.847371 3.527427 4.801005 5.821609 34 H 4.367829 2.664205 1.921353 2.471336 3.047986 35 H 4.861888 2.744815 2.170122 1.093028 2.158158 36 H 8.081412 5.685958 5.839995 4.953252 5.697583 37 H 8.536352 6.468938 6.753584 6.299211 7.052293 38 H 10.000326 8.254385 8.482541 8.257733 8.857436 39 H 8.558247 7.242835 6.880250 7.044923 7.164100 40 H 6.801243 5.117891 4.578748 4.582141 4.735619 41 H 3.866215 3.802880 2.723067 3.875148 3.838115 42 H 5.317326 6.094081 5.431388 6.189475 6.109224 43 H 4.861325 5.049465 4.694528 5.099567 5.379330 44 H 2.727163 1.090495 2.193535 2.810514 4.225317 45 H 3.309754 1.091108 2.181671 2.753606 4.188532 46 H 5.989638 4.211118 2.772594 2.166578 1.092407 47 H 6.772778 4.711351 3.507551 2.172200 1.092936 48 H 5.768924 4.233533 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226048 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760037 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217350 5.715420 10.201494 6.704823 27 C 4.868682 7.214054 6.515480 10.418054 7.307862 28 C 6.128996 8.515351 7.874787 11.750000 8.692423 29 C 6.577151 8.977099 8.523773 12.808450 9.494578 30 C 5.864868 8.202113 7.933820 12.641159 9.044730 31 C 4.514116 6.830393 6.574637 11.406107 7.713063 32 H 6.760674 7.930234 7.035199 8.807416 7.110747 33 H 5.676590 7.563490 7.156861 11.195661 8.010048 34 H 2.411573 4.130465 3.107317 7.020440 3.705660 35 H 2.121070 4.272563 4.332322 9.781019 5.694211 36 H 3.491381 1.081063 2.215569 6.611673 2.942314 37 H 4.824475 2.746859 2.727994 4.584370 2.163250 38 H 6.862318 5.077538 4.648187 2.673236 3.408985 39 H 6.175241 5.882385 4.631241 2.673441 3.409786 40 H 3.767088 4.026930 2.681443 4.593204 2.153046 41 H 4.889042 7.109842 6.235670 9.645631 6.838939 42 H 7.644929 10.048614 9.603722 13.823508 10.567167 43 H 6.510232 8.766097 8.639195 13.541786 9.826113 44 H 3.358544 5.079312 4.952747 9.799778 6.063229 45 H 2.559665 3.873060 3.486731 8.044827 4.416085 46 H 2.756277 4.797538 4.168464 8.517334 5.049760 47 H 2.702842 4.532557 4.420772 9.432613 5.596548 48 H 3.435154 5.726778 5.396695 10.188786 6.502495 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967765 8.999359 8.948746 7.848943 6.649155 27 C 8.626421 9.519908 9.267741 8.056518 6.988385 28 C 10.012718 10.904182 10.626537 9.394496 8.353489 29 C 10.779943 11.772551 11.621582 10.443288 9.318873 30 C 10.267475 11.363475 11.376515 10.290885 9.073305 31 C 8.911977 10.034654 10.110560 9.076327 7.823781 32 H 7.870856 8.303492 8.027253 7.276840 6.788461 33 H 9.013819 9.972195 10.032665 9.142541 8.093446 34 H 5.029120 5.919991 5.767524 4.660860 3.470302 35 H 6.798029 8.064152 8.383623 7.524474 6.151315 36 H 2.940061 4.261568 5.278895 5.290532 4.290620 37 H 1.085424 2.135492 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173524 8.950673 8.566806 7.304537 6.340141 42 H 11.858492 12.838628 12.658133 11.460015 10.359170 43 H 11.003517 12.152401 12.248222 11.207614 9.956454 44 H 7.008780 8.164233 8.485005 7.726908 6.498083 45 H 5.334796 6.432250 6.740321 6.042836 4.862283 46 H 6.414290 7.393188 7.255124 6.088675 4.861378 47 H 6.810861 7.960168 8.092014 7.109743 5.797932 48 H 7.817833 8.910152 8.888501 7.764009 6.487894 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505332 5.409731 6.183917 6.968738 7.043676 33 H 3.030646 3.512048 3.879338 3.860330 3.416329 34 H 3.192536 3.612399 4.998987 5.878819 5.632028 35 H 2.762008 4.048220 5.009260 5.062525 4.102168 36 H 7.271777 8.289729 9.586771 10.019103 9.199825 37 H 8.272281 9.073004 10.446423 11.099597 10.462165 38 H 9.974981 10.538960 11.924238 12.763904 12.310539 39 H 8.074728 8.095883 9.377881 10.519125 10.509565 40 H 5.839944 6.066687 7.409604 8.421499 8.264737 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084902 44 H 2.740052 3.978428 4.908928 4.961399 4.031807 45 H 3.453184 4.464929 5.683821 6.108722 5.414065 46 H 3.329984 3.685393 4.785845 5.490951 5.257436 47 H 4.009111 4.748888 5.679449 6.002241 5.433257 48 H 2.665061 3.207684 3.966849 4.283284 3.885554 31 32 33 34 35 31 C 0.000000 32 H 6.361017 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989112 4.939213 0.000000 35 H 2.822376 7.099865 4.712162 3.477651 0.000000 36 H 7.829598 8.735609 8.487399 5.170400 5.219458 37 H 9.082739 8.330957 9.187332 5.557965 6.815589 38 H 10.966907 9.052505 10.808178 6.942234 8.936794 39 H 9.373909 7.330016 9.424389 4.961391 8.060585 40 H 7.073549 6.440729 7.518493 2.702726 5.604246 41 H 3.371261 5.056093 4.098322 3.176402 4.531534 42 H 3.392062 7.725396 4.622334 6.934254 6.071687 43 H 2.137792 7.847903 3.938396 6.552723 4.573022 44 H 2.798015 5.163448 2.683101 3.642087 2.564060 45 H 4.096692 4.614381 3.792531 2.553045 3.056111 46 H 4.259933 7.311399 6.160059 2.614721 3.063811 47 H 4.433113 8.530623 6.745526 3.861264 2.517166 48 H 3.079325 7.764588 5.621789 3.716572 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324836 0.000000 38 H 4.726917 2.462429 0.000000 39 H 6.304295 4.964000 4.308053 0.000000 40 H 4.757459 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731403 9.990734 7.242104 5.376604 42 H 11.087237 12.184118 13.834471 11.493600 9.442160 43 H 9.715365 11.115030 13.068778 11.478045 9.187935 44 H 5.965146 7.011312 8.965136 8.253641 6.074884 45 H 4.771754 5.428811 7.244253 6.627684 4.575755 46 H 5.813790 6.860502 8.424266 6.308081 3.967242 47 H 5.432606 7.011638 8.900186 7.514971 5.116672 48 H 6.732032 8.111479 9.907130 8.017541 5.634214 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958047 4.510630 0.000000 45 H 4.539423 7.164357 6.068055 1.773115 0.000000 46 H 3.523761 6.454819 6.092443 4.758599 4.400916 47 H 4.916916 6.925438 6.014078 4.910577 4.845283 48 H 3.563206 5.188121 4.585721 4.419880 4.745972 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326837 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431951884 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887865783 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000015 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 4.28D-15 for 1358 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3335 928. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000212 -0.000003025 -0.000001880 2 9 -0.000000420 -0.000001664 -0.000000962 3 9 0.000002193 0.000002579 0.000001230 4 8 0.000000639 0.000000749 0.000000254 5 7 -0.000002003 0.000001006 0.000000629 6 7 -0.000002044 0.000001341 0.000001360 7 7 -0.000003043 0.000002158 0.000001656 8 7 0.000000315 -0.000000865 -0.000000604 9 7 0.000000121 0.000002060 0.000001244 10 6 -0.000002761 0.000002182 0.000002125 11 6 -0.000002475 0.000001139 0.000001158 12 6 -0.000001501 -0.000000537 -0.000000066 13 6 0.000000217 -0.000000112 -0.000000197 14 6 0.000000754 -0.000001342 -0.000000914 15 6 0.000002314 -0.000001083 -0.000001045 16 6 0.000000375 -0.000001683 -0.000001136 17 6 -0.000000390 -0.000002486 -0.000001623 18 6 0.000000092 -0.000001419 -0.000000814 19 6 0.000000165 0.000001459 0.000000935 20 6 0.000000038 -0.000000632 -0.000000363 21 6 -0.000000690 -0.000000989 -0.000000629 22 6 -0.000000490 -0.000000388 -0.000000138 23 6 -0.000000040 0.000000809 0.000000504 24 6 0.000000773 0.000001136 0.000000590 25 6 0.000000789 0.000000408 0.000000169 26 6 0.000000448 0.000000173 0.000000026 27 6 0.000001261 0.000001231 0.000000513 28 6 0.000001301 0.000001543 0.000000900 29 6 0.000001166 0.000000829 0.000000259 30 6 0.000000507 -0.000000282 -0.000000265 31 6 -0.000000002 -0.000000575 -0.000000292 32 1 -0.000002969 0.000003101 0.000002455 33 1 -0.000002256 0.000000666 0.000000891 34 1 0.000000587 0.000000369 0.000000323 35 1 0.000000332 -0.000001981 -0.000001349 36 1 -0.000000648 -0.000003138 -0.000001830 37 1 -0.000001297 -0.000001817 -0.000000947 38 1 -0.000001213 -0.000000605 -0.000000197 39 1 0.000001384 0.000001958 0.000001027 40 1 0.000001328 0.000000721 0.000000223 41 1 0.000001433 0.000001834 0.000000903 42 1 0.000001343 0.000001083 0.000000476 43 1 0.000000121 -0.000000871 -0.000000576 44 1 -0.000001870 -0.000001021 -0.000000420 45 1 -0.000001718 -0.000000566 -0.000000064 46 1 0.000002716 -0.000000457 -0.000000749 47 1 0.000002724 -0.000001991 -0.000001713 48 1 0.000002602 -0.000001004 -0.000001077 ------------------------------------------------------------------- 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 0.000000213 RMS 0.000000047 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= -7.50D-11 DEPred=-9.67D-12 R= 7.76D+00 Trust test= 7.76D+00 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00231 0.00293 0.00340 0.00475 0.00689 Eigenvalues --- 0.00875 0.00965 0.01483 0.01589 0.01655 Eigenvalues --- 0.01810 0.01901 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02158 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02233 Eigenvalues --- 0.02239 0.02241 0.02279 0.02291 0.02440 Eigenvalues --- 0.02489 0.02570 0.03155 0.03537 0.04691 Eigenvalues --- 0.04774 0.04898 0.05268 0.05465 0.05554 Eigenvalues --- 0.05634 0.06052 0.06372 0.06732 0.07203 Eigenvalues --- 0.07297 0.08472 0.08500 0.09358 0.12771 Eigenvalues --- 0.15035 0.15707 0.15740 0.15909 0.15983 Eigenvalues --- 0.15998 0.16001 0.16003 0.16005 0.16013 Eigenvalues --- 0.16022 0.16107 0.16140 0.16966 0.18556 Eigenvalues --- 0.19281 0.20571 0.21146 0.22014 0.22169 Eigenvalues --- 0.22706 0.22947 0.23417 0.23689 0.23971 Eigenvalues --- 0.24274 0.24713 0.24950 0.24975 0.25022 Eigenvalues --- 0.25179 0.25422 0.25805 0.25920 0.26906 Eigenvalues --- 0.28104 0.29536 0.29851 0.30161 0.30591 Eigenvalues --- 0.31859 0.33555 0.34393 0.34468 0.34589 Eigenvalues --- 0.34618 0.34834 0.34885 0.34988 0.35290 Eigenvalues --- 0.35362 0.35392 0.35417 0.35431 0.35458 Eigenvalues --- 0.35657 0.35914 0.36007 0.36591 0.37134 Eigenvalues --- 0.40860 0.41416 0.42224 0.42305 0.42736 Eigenvalues --- 0.43069 0.43746 0.45375 0.46187 0.46488 Eigenvalues --- 0.46816 0.46970 0.47154 0.47359 0.47744 Eigenvalues --- 0.47919 0.48347 0.49534 0.51748 0.52301 Eigenvalues --- 0.52740 0.54217 0.54769 0.56135 0.59458 Eigenvalues --- 0.63909 0.67457 1.25823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-3.30663183D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31329818D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 -0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 -0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 -0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 -0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 -0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 -0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 -0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09593 0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55339 0.00000 0.00000 0.00002 0.00002 -1.55337 D15 2.59039 0.00000 0.00000 0.00002 0.00002 2.59041 D16 0.54156 0.00000 0.00000 0.00002 0.00002 0.54158 D17 1.48098 0.00000 0.00000 0.00002 0.00002 1.48100 D18 -0.65842 0.00000 0.00000 0.00002 0.00002 -0.65840 D19 -2.70725 0.00000 0.00000 0.00002 0.00002 -2.70723 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00001 0.00001 0.94595 D31 3.06814 0.00000 0.00000 0.00001 0.00001 3.06815 D32 -1.10195 0.00000 0.00000 0.00001 0.00001 -1.10194 D33 3.06660 0.00000 0.00000 0.00001 0.00001 3.06661 D34 -1.09438 0.00000 0.00000 0.00001 0.00001 -1.09437 D35 1.01871 0.00000 0.00000 0.00001 0.00001 1.01872 D36 -1.11842 -0.00000 0.00000 0.00001 0.00001 -1.11841 D37 1.00379 0.00000 0.00000 0.00001 0.00001 1.00380 D38 3.11688 -0.00000 0.00000 0.00001 0.00001 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00001 -0.00001 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 -0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28468 D75 -0.29983 -0.00000 0.00000 -0.00002 -0.00002 -0.29985 D76 2.84391 -0.00000 0.00000 -0.00002 -0.00002 2.84389 D77 3.13310 0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.125905D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995281 7.984997 6.707001 2 9 0 -2.013256 10.796951 2.824106 3 9 0 2.465011 9.474917 0.055343 4 8 0 1.049351 8.394185 4.508636 5 7 0 1.082625 11.161262 5.094712 6 7 0 2.109829 10.877153 5.921972 7 7 0 2.698280 12.493235 4.451688 8 7 0 -0.529509 7.361451 6.476906 9 7 0 3.814717 4.262525 11.911968 10 6 0 3.050876 11.702734 5.498299 11 6 0 1.451393 12.117215 4.223886 12 6 0 -0.144339 10.404383 5.144986 13 6 0 -0.083826 9.167760 4.205479 14 6 0 -1.387557 8.322381 4.373125 15 6 0 -1.376789 7.100102 3.447924 16 6 0 -1.519749 7.874606 5.800606 17 6 0 -2.201344 7.297041 8.062451 18 6 0 -0.888212 7.035641 7.764945 19 6 0 3.015734 4.734953 11.210632 20 6 0 0.111599 6.450095 8.664308 21 6 0 -0.089908 6.416700 10.052587 22 6 0 0.857144 5.851899 10.892022 23 6 0 2.034201 5.314797 10.349164 24 6 0 2.251412 5.349793 8.964340 25 6 0 1.294766 5.913911 8.134130 26 6 0 0.063576 9.644275 2.769434 27 6 0 1.204425 9.322829 2.034227 28 6 0 1.351662 9.799488 0.739535 29 6 0 0.395586 10.598722 0.128780 30 6 0 -0.747995 10.925731 0.851696 31 6 0 -0.893003 10.448032 2.145214 32 1 0 4.024823 11.739417 5.967459 33 1 0 0.788519 12.504033 3.463094 34 1 0 0.848975 7.941033 5.352921 35 1 0 -2.242247 8.957261 4.125854 36 1 0 -2.739487 7.104885 8.980152 37 1 0 -0.985578 6.851405 10.484968 38 1 0 0.697391 5.831422 11.965106 39 1 0 3.163158 4.933110 8.548625 40 1 0 1.454049 5.936093 7.061423 41 1 0 1.973110 8.705237 2.482058 42 1 0 0.544978 10.954417 -0.884947 43 1 0 -1.528243 11.547345 0.425291 44 1 0 -0.975348 11.056830 4.874953 45 1 0 -0.275453 10.079371 6.178279 46 1 0 -0.498773 6.482913 3.651684 47 1 0 -2.274099 6.495431 3.601926 48 1 0 -1.346552 7.413051 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893703 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621612 4.241520 4.796238 0.000000 5 N 5.414559 3.856534 5.490900 2.828658 0.000000 6 N 5.919711 5.157813 6.042330 3.047501 1.349156 7 N 7.604425 5.265451 5.337837 4.418644 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352930 9 N 9.344761 12.619557 13.021915 8.917801 10.076302 10 C 7.199899 5.798033 5.910345 3.991495 2.080886 11 C 6.558506 3.963115 5.038444 3.755486 1.344683 12 C 4.052307 3.005569 5.794574 2.422960 1.442510 13 C 4.016604 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900327 2.441730 3.831675 15 C 3.744882 3.802753 5.648785 2.947188 5.025300 16 C 1.735204 4.200381 7.172681 2.922229 4.251205 17 C 1.714895 6.302777 9.520073 4.939670 5.875724 18 C 2.541705 6.310710 8.753978 4.025337 5.294817 19 C 8.183995 11.505319 12.133055 7.885010 9.079583 20 C 3.979910 7.584071 9.423501 4.682785 5.989992 21 C 4.700392 8.668148 10.762211 5.995310 6.961768 22 C 6.075005 9.888579 11.538852 6.873701 7.864412 23 C 6.759512 10.151966 11.111028 6.675652 7.918076 24 C 6.290284 9.249940 9.820005 5.528704 7.079071 25 C 4.972987 7.936211 8.906011 4.399567 6.067763 26 C 5.254926 2.375896 3.627928 2.357818 2.957470 27 C 6.423562 3.626350 2.351210 2.647476 3.572287 28 C 7.602562 4.082040 1.346480 4.033906 4.571037 29 C 7.848728 3.620304 2.356024 4.946770 5.044696 30 C 6.926962 2.346885 3.614200 4.797123 4.627075 31 C 5.594285 1.355584 4.073177 3.684670 3.620958 32 H 7.995277 6.872213 6.520283 4.708734 3.122896 33 H 6.727686 3.342511 4.857874 4.248769 2.133473 34 H 4.075999 4.769018 5.747060 0.978935 3.239003 35 H 2.859139 2.265269 6.244622 3.361279 4.105007 36 H 2.450968 7.214961 10.599815 6.001004 6.794070 37 H 4.426846 8.678263 11.294532 6.499050 7.204665 38 H 6.776532 10.749976 12.579428 7.892438 8.703903 39 H 7.115614 9.692781 9.656669 5.724397 7.419434 40 H 4.911228 7.321543 7.913942 3.566891 5.595381 41 H 6.561539 4.514795 2.592937 2.248800 3.694723 42 H 8.887551 4.508484 2.599922 5.991654 6.007342 43 H 7.369017 2.559813 4.514188 5.767159 5.363691 44 H 4.107638 2.313172 6.129205 3.365007 2.072306 45 H 3.473242 3.845173 6.735418 2.717106 2.046701 46 H 4.221821 4.646447 5.538030 2.604614 5.144910 47 H 3.518580 4.379054 6.626820 3.933537 5.938517 48 H 4.646180 3.474807 4.927622 3.338423 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431052 6.391818 0.000000 9 N 9.085153 11.164532 7.616793 0.000000 10 C 1.321610 1.358165 5.711704 9.852680 0.000000 11 C 2.203357 1.322123 5.622932 11.242244 2.086688 12 C 2.430739 3.595058 3.343920 9.959347 3.466979 13 C 3.268102 4.342754 2.936114 9.932267 4.233655 14 C 4.599728 5.839200 2.466886 10.018994 5.691440 15 C 5.704694 6.833711 3.156092 10.326840 6.707643 16 C 4.712096 6.398678 1.304333 8.879887 5.969637 17 C 5.998755 8.002771 2.305024 7.760158 7.319209 18 C 5.209800 7.322972 1.376178 6.856057 6.514281 19 C 8.155809 10.294417 6.471120 1.163372 9.010102 20 C 5.577829 7.807472 2.454856 5.389419 6.800969 21 C 6.465018 8.721716 3.724419 4.831549 7.651680 22 C 7.178008 9.432657 4.867731 3.509080 8.254512 23 C 7.109541 9.314032 5.075016 2.592271 8.085188 24 C 6.310924 8.461234 4.238822 3.509214 7.280964 25 C 5.494702 7.669272 2.858276 4.832110 6.598636 26 C 3.955456 4.229446 4.394131 11.252565 4.539595 27 C 4.283718 4.257604 5.156639 11.401318 4.590547 28 C 5.347320 4.780140 6.511548 12.710148 5.399584 29 C 6.047911 5.251582 7.185710 13.808742 6.091071 30 C 5.820413 5.224348 6.662943 13.694752 6.051947 31 C 4.844072 4.732862 5.331291 12.482492 5.326503 32 H 2.100660 2.150703 6.337828 9.554330 1.081679 33 H 3.230893 2.150493 6.104621 12.184571 3.146808 34 H 3.245670 4.995467 1.870688 8.083820 4.361181 35 H 5.084544 6.084249 3.317759 10.924785 6.118691 36 H 6.862823 8.894415 3.349041 7.722186 8.172627 37 H 6.827088 9.044419 4.066043 5.637505 8.043334 38 H 7.998367 10.238885 5.828089 3.490270 9.046038 39 H 6.583347 8.611416 4.881050 3.490887 7.425961 40 H 5.112971 7.166236 2.511534 5.648129 6.184445 41 H 4.070493 4.330617 4.901802 10.585480 4.386830 42 H 6.984902 5.956873 8.262010 14.806540 6.898212 43 H 6.625573 5.913550 7.425714 14.613677 6.835780 44 H 3.262950 3.967109 4.052265 10.891597 4.125074 45 H 2.528185 4.201303 2.746054 9.134570 3.763263 46 H 5.591812 6.854569 2.958826 9.579593 6.576969 47 H 6.618227 7.837110 3.472621 10.541174 7.685544 48 H 6.028577 6.809861 4.157300 11.270440 6.879822 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953195 2.505703 1.501892 2.481009 17 C 7.163180 4.732699 4.781182 3.914677 4.691752 18 C 6.620819 4.331969 4.226436 3.661897 4.345059 19 C 10.283947 8.883724 8.850379 8.888763 9.227558 20 C 7.323158 5.299767 5.225424 4.916013 5.463376 21 C 8.297302 6.323695 6.461968 6.129584 6.763481 22 C 9.169043 7.399763 7.522646 7.323795 7.871662 23 C 9.172327 7.598250 7.554881 7.514455 7.902486 24 C 8.301201 6.773180 6.532761 6.569447 6.830686 25 C 7.334543 5.583041 5.284160 5.209678 5.523114 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558678 3.558897 2.529422 3.631764 3.688051 28 C 4.185990 4.691687 3.804271 4.784156 4.697499 29 C 4.493378 5.048922 4.347064 5.135737 5.137934 30 C 4.198643 4.366754 3.844404 4.425712 4.665963 31 C 3.550104 3.092093 2.557060 3.118744 3.624878 32 H 3.131345 4.454289 5.157421 6.596355 7.553060 33 H 1.080664 2.847369 3.527440 4.801007 5.821619 34 H 4.367851 2.664208 1.921353 2.471336 3.047983 35 H 4.861882 2.744815 2.170122 1.093028 2.158158 36 H 8.081398 5.685946 5.839991 4.953252 5.697589 37 H 8.536318 6.468906 6.753564 6.299204 7.052296 38 H 10.000310 8.254364 8.482527 8.257728 8.857436 39 H 8.558321 7.242867 6.880267 7.044925 7.164086 40 H 6.801315 5.117928 4.578771 4.582144 4.735603 41 H 3.866232 3.802877 2.723067 3.875151 3.838121 42 H 5.317317 6.094078 5.431388 6.189477 6.109231 43 H 4.861307 5.049463 4.694528 5.099567 5.379332 44 H 2.727155 1.090495 2.193534 2.810508 4.225312 45 H 3.309752 1.091109 2.181672 2.753610 4.188534 46 H 5.989652 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233532 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032128 2.500736 3.716767 1.403224 22 C 5.971891 4.410131 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451131 2.424764 25 C 4.148633 3.760448 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201495 6.704822 27 C 4.868684 7.214053 6.515480 10.418054 7.307862 28 C 6.128998 8.515351 7.874787 11.750001 8.692424 29 C 6.577152 8.977098 8.523773 12.808450 9.494578 30 C 5.864868 8.202109 7.933818 12.641160 9.044729 31 C 4.514114 6.830388 6.574634 11.406108 7.713062 32 H 6.760686 7.930249 7.035224 8.807475 7.110783 33 H 5.676588 7.563473 7.156860 11.195687 8.010057 34 H 2.411573 4.130463 3.107316 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824471 2.746864 2.727993 4.584371 2.163250 38 H 6.862316 5.077541 4.648186 2.673236 3.408985 39 H 6.175243 5.882382 4.631241 2.673440 3.409785 40 H 3.767089 4.026925 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235672 9.645632 6.838940 42 H 7.644930 10.048612 9.603721 13.823508 10.567167 43 H 6.510230 8.766092 8.639192 13.541787 9.826111 44 H 3.358535 5.079294 4.952737 9.799780 6.063223 45 H 2.559667 3.873050 3.486728 8.044830 4.416084 46 H 2.756278 4.797542 4.168463 8.517324 5.049755 47 H 2.702843 4.532566 4.420773 9.432604 5.596546 48 H 3.435154 5.726782 5.396694 10.188777 6.502491 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967754 8.999350 8.948746 7.848953 6.649166 27 C 8.626411 9.519899 9.267742 8.056529 6.988397 28 C 10.012707 10.904173 10.626537 9.394507 8.353501 29 C 10.779933 11.772542 11.621583 10.443298 9.318885 30 C 10.267464 11.363466 11.376515 10.290894 9.073315 31 C 8.911966 10.034645 10.110560 9.076336 7.823791 32 H 7.870870 8.303515 8.027307 7.276920 6.788533 33 H 9.013803 9.972189 10.032686 9.142587 8.093489 34 H 5.029110 5.919982 5.767524 4.660870 3.470314 35 H 6.798027 8.064150 8.383623 7.524476 6.151318 36 H 2.940065 4.261570 5.278893 5.290527 4.290615 37 H 1.085424 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150504 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173514 8.950665 8.566806 7.304549 6.340155 42 H 11.858482 12.838618 12.658134 11.460025 10.359181 43 H 11.003506 12.152392 12.248221 11.207623 9.956463 44 H 7.008758 8.164217 8.485005 7.726923 6.498097 45 H 5.334776 6.432236 6.740323 6.042854 4.862304 46 H 6.414289 7.393184 7.255114 6.088661 4.861364 47 H 6.810867 7.960171 8.092007 7.109728 5.797917 48 H 7.817831 8.910149 8.888493 7.763999 6.487884 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505313 5.409700 6.183875 6.968696 7.043643 33 H 3.030664 3.512078 3.879365 3.860345 3.416330 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102167 36 H 7.271773 8.289728 9.586770 10.019101 9.199821 37 H 8.272262 9.072986 10.446404 11.099578 10.462146 38 H 9.974967 10.538946 11.924223 12.763889 12.310524 39 H 8.074746 8.095903 9.377901 10.519144 10.509582 40 H 5.839966 6.066712 7.409627 8.421520 8.264755 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740052 3.978428 4.908928 4.961399 4.031807 45 H 3.453183 4.464926 5.683817 6.108720 5.414065 46 H 3.329987 3.685401 4.785854 5.490958 5.257440 47 H 4.009113 4.748893 5.679456 6.002246 5.433260 48 H 2.665062 3.207689 3.966856 4.283291 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360994 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989127 4.939237 0.000000 35 H 2.822374 7.099864 4.712153 3.477652 0.000000 36 H 7.829593 8.735623 8.487376 5.170398 5.219459 37 H 9.082720 8.330946 9.187292 5.557947 6.815583 38 H 10.966893 9.052513 10.808157 6.942221 8.936790 39 H 9.373925 7.330122 9.424457 4.961408 8.060589 40 H 7.073568 6.440823 7.518559 2.702754 5.604250 41 H 3.371261 5.056065 4.098358 3.176403 4.531536 42 H 3.392062 7.725349 4.622346 6.934255 6.071687 43 H 2.137792 7.847870 3.938386 6.552724 4.573020 44 H 2.798015 5.163449 2.683089 3.642087 2.564054 45 H 4.096693 4.614388 3.792525 2.553046 3.056118 46 H 4.259935 7.311400 6.160079 2.614716 3.063811 47 H 4.433113 8.530625 6.745531 3.861261 2.517165 48 H 3.079326 7.764578 5.621801 3.716568 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324848 0.000000 38 H 4.726922 2.462430 0.000000 39 H 6.304288 4.964000 4.308053 0.000000 40 H 4.757451 4.302352 4.962821 2.477660 0.000000 41 H 8.185043 8.731385 9.990719 7.242125 5.376631 42 H 11.087235 12.184099 13.834456 11.493619 9.442181 43 H 9.715360 11.115010 13.068763 11.478062 9.187952 44 H 5.965125 7.011275 8.965111 8.253668 6.074913 45 H 4.771742 5.428776 7.244230 6.627713 4.575792 46 H 5.813795 6.860505 8.424265 6.308062 3.967221 47 H 5.432618 7.011652 8.900194 7.514948 5.116646 48 H 6.732038 8.111480 9.907128 8.017528 5.634201 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958047 4.510631 0.000000 45 H 4.539419 7.164354 6.068056 1.773115 0.000000 46 H 3.523770 6.454827 6.092446 4.758595 4.400916 47 H 4.916923 6.925444 6.014079 4.910571 4.845287 48 H 3.563210 5.188128 4.585724 4.419877 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431943870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887857555 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000014 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1918. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 597. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2198 1152. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000261 -0.000003010 -0.000001864 2 9 -0.000000524 -0.000001613 -0.000000966 3 9 0.000002123 0.000002572 0.000001276 4 8 0.000000656 0.000000742 0.000000381 5 7 -0.000002090 0.000000643 0.000000859 6 7 -0.000002341 0.000001542 0.000001241 7 7 -0.000002734 0.000002236 0.000001833 8 7 0.000000397 -0.000000837 -0.000000704 9 7 0.000000189 0.000002024 0.000001310 10 6 -0.000002744 0.000002260 0.000001929 11 6 -0.000002426 0.000000988 0.000001129 12 6 -0.000001365 -0.000000296 0.000000016 13 6 0.000000013 -0.000000155 -0.000000134 14 6 0.000000788 -0.000001269 -0.000000979 15 6 0.000002280 -0.000001198 -0.000001144 16 6 0.000000471 -0.000001698 -0.000001036 17 6 -0.000000358 -0.000002549 -0.000001527 18 6 0.000000038 -0.000001360 -0.000000893 19 6 -0.000000120 0.000001621 0.000000701 20 6 0.000000031 -0.000000642 -0.000000484 21 6 -0.000000666 -0.000001058 -0.000000429 22 6 -0.000000567 -0.000000386 -0.000000150 23 6 0.000000241 0.000000677 0.000000516 24 6 0.000000799 0.000001145 0.000000769 25 6 0.000000831 0.000000441 0.000000152 26 6 0.000000539 0.000000119 0.000000014 27 6 0.000001124 0.000001213 0.000000648 28 6 0.000001454 0.000001558 0.000000703 29 6 0.000001118 0.000000803 0.000000322 30 6 0.000000406 -0.000000269 -0.000000196 31 6 0.000000182 -0.000000562 -0.000000420 32 1 -0.000003010 0.000003085 0.000002453 33 1 -0.000002322 0.000000692 0.000000775 34 1 0.000000566 0.000000469 0.000000167 35 1 0.000000356 -0.000002020 -0.000001318 36 1 -0.000000727 -0.000003118 -0.000001862 37 1 -0.000001310 -0.000001862 -0.000000947 38 1 -0.000001247 -0.000000624 -0.000000214 39 1 0.000001376 0.000002014 0.000001003 40 1 0.000001354 0.000000745 0.000000233 41 1 0.000001463 0.000001815 0.000000912 42 1 0.000001356 0.000001081 0.000000455 43 1 0.000000147 -0.000000872 -0.000000577 44 1 -0.000001838 -0.000001036 -0.000000312 45 1 -0.000001705 -0.000000644 -0.000000143 46 1 0.000002720 -0.000000449 -0.000000737 47 1 0.000002738 -0.000001957 -0.000001695 48 1 0.000002600 -0.000001002 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003118 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 0.000000295 RMS 0.000000045 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= 8.73D-11 DEPred=-1.13D-11 R=-7.75D+00 Trust test=-7.75D+00 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00204 0.00280 0.00323 0.00438 0.00792 Eigenvalues --- 0.00866 0.00964 0.01470 0.01596 0.01656 Eigenvalues --- 0.01810 0.01900 0.02046 0.02064 0.02125 Eigenvalues --- 0.02137 0.02157 0.02170 0.02182 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02237 0.02242 0.02279 0.02291 0.02444 Eigenvalues --- 0.02487 0.02549 0.03158 0.03536 0.04688 Eigenvalues --- 0.04779 0.04896 0.05273 0.05495 0.05560 Eigenvalues --- 0.05635 0.06065 0.06333 0.06756 0.07223 Eigenvalues --- 0.07361 0.08470 0.08509 0.09369 0.12792 Eigenvalues --- 0.15239 0.15723 0.15765 0.15911 0.15983 Eigenvalues --- 0.15998 0.16001 0.16003 0.16008 0.16015 Eigenvalues --- 0.16023 0.16101 0.16152 0.17019 0.18578 Eigenvalues --- 0.19375 0.20528 0.21202 0.22018 0.22119 Eigenvalues --- 0.22643 0.22950 0.23442 0.23680 0.23986 Eigenvalues --- 0.24263 0.24717 0.24946 0.24976 0.25022 Eigenvalues --- 0.25186 0.25409 0.25801 0.25926 0.27013 Eigenvalues --- 0.28212 0.29554 0.29877 0.30168 0.30606 Eigenvalues --- 0.31894 0.33552 0.34395 0.34468 0.34593 Eigenvalues --- 0.34606 0.34837 0.34893 0.34994 0.35292 Eigenvalues --- 0.35361 0.35392 0.35427 0.35431 0.35459 Eigenvalues --- 0.35657 0.35913 0.36016 0.36592 0.37143 Eigenvalues --- 0.40615 0.41410 0.42292 0.42383 0.42799 Eigenvalues --- 0.43030 0.43811 0.45375 0.46326 0.46553 Eigenvalues --- 0.46823 0.47038 0.47154 0.47418 0.47750 Eigenvalues --- 0.47926 0.48411 0.49539 0.51835 0.52366 Eigenvalues --- 0.52754 0.54236 0.54731 0.56140 0.59497 Eigenvalues --- 0.64114 0.67529 1.25781 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-4.50538140D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03753326D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 -0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 -0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 -0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 -0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11266 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 -0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 -0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 -0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00001 -0.00001 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 -0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09593 0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55337 -0.00000 0.00000 -0.00003 -0.00003 -1.55340 D15 2.59041 -0.00000 0.00000 -0.00003 -0.00003 2.59038 D16 0.54158 -0.00000 0.00000 -0.00003 -0.00003 0.54155 D17 1.48100 -0.00000 0.00000 -0.00003 -0.00003 1.48097 D18 -0.65840 -0.00000 0.00000 -0.00003 -0.00003 -0.65843 D19 -2.70723 -0.00000 0.00000 -0.00003 -0.00003 -2.70726 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00001 0.00001 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00002 -0.00002 0.94593 D31 3.06815 -0.00000 0.00000 -0.00002 -0.00002 3.06814 D32 -1.10194 -0.00000 0.00000 -0.00002 -0.00002 -1.10196 D33 3.06661 -0.00000 0.00000 -0.00001 -0.00001 3.06660 D34 -1.09437 -0.00000 0.00000 -0.00001 -0.00001 -1.09438 D35 1.01872 -0.00000 0.00000 -0.00001 -0.00001 1.01871 D36 -1.11841 -0.00000 0.00000 -0.00001 -0.00001 -1.11842 D37 1.00380 0.00000 0.00000 -0.00001 -0.00001 1.00378 D38 3.11689 0.00000 0.00000 -0.00001 -0.00001 3.11688 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00001 0.00001 -0.03433 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00001 0.00001 2.04067 D51 -1.06194 -0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00001 0.00001 -2.14163 D53 1.03894 0.00000 0.00000 0.00001 0.00001 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00002 0.00002 2.33834 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00002 0.00002 -1.81009 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00002 0.00002 0.27575 D68 -2.86785 -0.00000 0.00000 0.00001 0.00001 -2.86783 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 -0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00003 0.00003 2.85480 D74 -0.28468 0.00000 0.00000 0.00003 0.00003 -0.28464 D75 -0.29985 0.00000 0.00000 0.00004 0.00004 -0.29981 D76 2.84389 0.00000 0.00000 0.00004 0.00004 2.84392 D77 3.13309 -0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02811 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03254 D103 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.180583D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995289 7.984981 6.706996 2 9 0 -2.013256 10.796970 2.824110 3 9 0 2.464980 9.474888 0.055321 4 8 0 1.049346 8.394190 4.508630 5 7 0 1.082641 11.161250 5.094719 6 7 0 2.109820 10.877145 5.922009 7 7 0 2.698330 12.493185 4.451705 8 7 0 -0.529508 7.361464 6.476907 9 7 0 3.814730 4.262560 11.911973 10 6 0 3.050891 11.702702 5.498341 11 6 0 1.451444 12.117179 4.223881 12 6 0 -0.144335 10.404390 5.144984 13 6 0 -0.083831 9.167767 4.205476 14 6 0 -1.387563 8.322392 4.373126 15 6 0 -1.376802 7.100114 3.447922 16 6 0 -1.519751 7.874613 5.800606 17 6 0 -2.201350 7.297023 8.062444 18 6 0 -0.888214 7.035640 7.764942 19 6 0 3.015745 4.734982 11.210635 20 6 0 0.111601 6.450100 8.664306 21 6 0 -0.089932 6.416656 10.052580 22 6 0 0.857123 5.851863 10.892017 23 6 0 2.034209 5.314817 10.349166 24 6 0 2.251446 5.349863 8.964347 25 6 0 1.294796 5.913972 8.134135 26 6 0 0.063567 9.644279 2.769429 27 6 0 1.204408 9.322820 2.034215 28 6 0 1.351640 9.799472 0.739519 29 6 0 0.395566 10.598712 0.128769 30 6 0 -0.748006 10.925734 0.851692 31 6 0 -0.893009 10.448042 2.145212 32 1 0 4.024827 11.739380 5.967524 33 1 0 0.788594 12.503989 3.463065 34 1 0 0.848970 7.941042 5.352916 35 1 0 -2.242252 8.957274 4.125860 36 1 0 -2.739498 7.104857 8.980140 37 1 0 -0.985626 6.851315 10.484958 38 1 0 0.697349 5.831346 11.965097 39 1 0 3.163214 4.933224 8.548636 40 1 0 1.454099 5.936190 7.061433 41 1 0 1.973090 8.705223 2.482043 42 1 0 0.544954 10.954402 -0.884960 43 1 0 -1.528252 11.547354 0.425289 44 1 0 -0.975334 11.056848 4.874950 45 1 0 -0.275457 10.079376 6.178275 46 1 0 -0.498787 6.482922 3.651678 47 1 0 -2.274114 6.495445 3.601929 48 1 0 -1.346571 7.413064 2.401009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893717 0.000000 3 F 8.733793 5.428508 0.000000 4 O 4.621616 4.241520 4.796237 0.000000 5 N 5.414576 3.856546 5.490921 2.828644 0.000000 6 N 5.919709 5.157826 6.042392 3.047509 1.349156 7 N 7.604442 5.265478 5.337861 4.418614 2.190427 8 N 2.553779 5.229449 7.393936 2.726429 4.352912 9 N 9.344761 12.619556 13.021919 8.917802 10.076269 10 C 7.199901 5.798055 5.910407 3.991485 2.080886 11 C 6.558532 3.963137 5.038437 3.755450 1.344684 12 C 4.052327 3.005568 5.794581 2.422958 1.442509 13 C 4.016611 2.878394 4.880016 1.405139 2.474951 14 C 2.854046 2.985712 5.900320 2.441730 3.831673 15 C 3.744870 3.802757 5.648769 2.947191 5.025299 16 C 1.735204 4.200386 7.172675 2.922229 4.251201 17 C 1.714895 6.302789 9.520071 4.939675 5.875733 18 C 2.541705 6.310716 8.753976 4.025340 5.294810 19 C 8.183996 11.505318 12.133057 7.885011 9.079551 20 C 3.979910 7.584075 9.423501 4.682787 5.989976 21 C 4.700391 8.668166 10.762228 5.995330 6.961788 22 C 6.075004 9.888593 11.538868 6.873718 7.864421 23 C 6.759514 10.151967 11.111030 6.675653 7.918047 24 C 6.290287 9.249928 9.819989 5.528688 7.079008 25 C 4.972990 7.936198 8.905992 4.399547 6.067700 26 C 5.254931 2.375896 3.627928 2.357817 2.957480 27 C 6.423562 3.626350 2.351210 2.647476 3.572301 28 C 7.602562 4.082040 1.346480 4.033906 4.571057 29 C 7.848730 3.620304 2.356024 4.946770 5.044718 30 C 6.926968 2.346885 3.614200 4.797123 4.627096 31 C 5.594293 1.355584 4.073177 3.684670 3.620973 32 H 7.995270 6.872236 6.520367 4.708731 3.122896 33 H 6.727725 3.342535 4.857823 4.248723 2.133473 34 H 4.076002 4.769017 5.747059 0.978934 3.238982 35 H 2.859140 2.265275 6.244618 3.361279 4.105010 36 H 2.450966 7.214973 10.599813 6.001010 6.794084 37 H 4.426843 8.678295 11.294563 6.499082 7.204717 38 H 6.776529 10.749998 12.579455 7.892463 8.703932 39 H 7.115618 9.692758 9.656637 5.724366 7.419342 40 H 4.911234 7.321518 7.913903 3.566846 5.595283 41 H 6.561537 4.514795 2.592937 2.248800 3.694732 42 H 8.887552 4.508484 2.599922 5.991654 6.007367 43 H 7.369025 2.559814 4.514188 5.767159 5.363712 44 H 4.107673 2.313172 6.129208 3.365007 2.072308 45 H 3.473258 3.845167 6.735427 2.717107 2.046699 46 H 4.221809 4.646450 5.538010 2.604617 5.144904 47 H 3.518558 4.379060 6.626803 3.933539 5.938515 48 H 4.646168 3.474810 4.927606 3.338427 5.215941 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431025 6.391788 0.000000 9 N 9.085104 11.164459 7.616794 0.000000 10 C 1.321610 1.358164 5.711672 9.852606 0.000000 11 C 2.203357 1.322123 5.622910 11.242194 2.086688 12 C 2.430737 3.595059 3.343917 9.959338 3.466978 13 C 3.268113 4.342748 2.936113 9.932267 4.233659 14 C 4.599727 5.839197 2.466888 10.018997 5.691438 15 C 5.704701 6.833704 3.156099 10.326852 6.707645 16 C 4.712083 6.398669 1.304333 8.879889 5.969623 17 C 5.998743 8.002775 2.305024 7.760159 7.319198 18 C 5.209776 7.322953 1.376178 6.856057 6.514252 19 C 8.155761 10.294349 6.471121 1.163372 9.010031 20 C 5.577795 7.807437 2.454857 5.389419 6.800925 21 C 6.465020 8.721721 3.724424 4.831548 7.651676 22 C 7.178000 9.432647 4.867734 3.509079 8.254494 23 C 7.109495 9.313972 5.075017 2.592270 8.085123 24 C 6.310842 8.461129 4.238821 3.509214 7.280857 25 C 5.494620 7.669175 2.858273 4.832110 6.598536 26 C 3.955487 4.229456 4.394130 11.252566 4.539622 27 C 4.283765 4.257614 5.156636 11.401321 4.590588 28 C 5.347375 4.780166 6.511545 12.710151 5.399640 29 C 6.047961 5.251621 7.185708 13.808744 6.091128 30 C 5.820451 5.224388 6.662942 13.694753 6.051995 31 C 4.844100 4.732889 5.331292 12.482492 5.326536 32 H 2.100660 2.150703 6.337790 9.554238 1.081679 33 H 3.230893 2.150493 6.104605 12.184528 3.146807 34 H 3.245660 4.995430 1.870687 8.083822 4.361156 35 H 5.084544 6.084258 3.317759 10.924785 6.118695 36 H 6.862813 8.894425 3.349042 7.722188 8.172619 37 H 6.827122 9.044467 4.066051 5.637503 8.043368 38 H 7.998379 10.238901 5.828094 3.490269 9.046044 39 H 6.583236 8.611270 4.881046 3.490888 7.425816 40 H 5.112855 7.166099 2.511528 5.648129 6.184307 41 H 4.070542 4.330612 4.901798 10.585484 4.386865 42 H 6.984956 5.956918 8.262007 14.806542 6.898275 43 H 6.625608 5.913596 7.425714 14.613678 6.835827 44 H 3.262944 3.967117 4.052270 10.891592 4.125073 45 H 2.528172 4.201301 2.746046 9.134565 3.763255 46 H 5.591818 6.854551 2.958834 9.579609 6.576965 47 H 6.618228 7.837104 3.472626 10.541187 7.685543 48 H 6.028594 6.809862 4.157306 11.270454 6.879835 11 12 13 14 15 11 C 0.000000 12 C 2.515668 0.000000 13 C 3.325122 1.554211 0.000000 14 C 4.741586 2.544818 1.562844 0.000000 15 C 5.811371 3.913725 2.553596 1.532998 0.000000 16 C 5.414188 2.953199 2.505704 1.501892 2.481009 17 C 7.163195 4.732717 4.781189 3.914677 4.691744 18 C 6.620811 4.331976 4.226440 3.661898 4.345059 19 C 10.283900 8.883717 8.850379 8.888766 9.227569 20 C 7.323137 5.299768 5.225426 4.916014 5.463381 21 C 8.297321 6.323724 6.461987 6.129590 6.763480 22 C 9.169048 7.399784 7.522662 7.323801 7.871664 23 C 9.172287 7.598245 7.554882 7.514458 7.902496 24 C 8.301120 6.773149 6.532746 6.569446 6.830703 25 C 7.334467 5.583008 5.284142 5.209676 5.523130 26 C 3.186984 2.502850 1.520204 2.534760 3.001299 27 C 3.558666 3.558902 2.529422 3.631759 3.688040 28 C 4.185988 4.691694 3.804272 4.784151 4.697487 29 C 4.493391 5.048928 4.347065 5.135733 5.137924 30 C 4.198664 4.366758 3.844404 4.425711 4.665958 31 C 3.550119 3.092095 2.557061 3.118745 3.624877 32 H 3.131345 4.454288 5.157429 6.596353 7.553064 33 H 1.080664 2.847371 3.527418 4.801002 5.821601 34 H 4.367815 2.664203 1.921352 2.471335 3.047988 35 H 4.861892 2.744816 2.170121 1.093028 2.158159 36 H 8.081421 5.685967 5.839998 4.953251 5.697578 37 H 8.536376 6.468960 6.753597 6.299215 7.052290 38 H 10.000339 8.254400 8.482551 8.257736 8.857435 39 H 8.558204 7.242816 6.880239 7.044921 7.164108 40 H 6.801200 5.117869 4.578734 4.582139 4.735629 41 H 3.866207 3.802883 2.723067 3.875145 3.838109 42 H 5.317333 6.094084 5.431388 6.189473 6.109219 43 H 4.861336 5.049466 4.694528 5.099567 5.379330 44 H 2.727168 1.090495 2.193536 2.810518 4.225321 45 H 3.309756 1.091108 2.181671 2.753604 4.188531 46 H 5.989630 4.211118 2.772594 2.166578 1.092407 47 H 6.772776 4.711351 3.507551 2.172200 1.092936 48 H 5.768921 4.233534 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716917 3.032124 2.500737 3.716766 1.403224 22 C 5.971893 4.410128 3.771753 2.451243 2.424125 23 C 6.314474 5.205593 4.263801 1.428898 2.797149 24 C 5.532228 4.942899 3.760037 2.451130 2.424765 25 C 4.148632 3.760453 2.481929 3.717060 1.403020 26 C 3.850539 6.217352 5.715421 10.201495 6.704824 27 C 4.868680 7.214054 6.515481 10.418056 7.307863 28 C 6.128994 8.515352 7.874787 11.750003 8.692424 29 C 6.577150 8.977100 8.523774 12.808452 9.494579 30 C 5.864868 8.202115 7.933821 12.641160 9.044731 31 C 4.514116 6.830395 6.574638 11.406108 7.713065 32 H 6.760668 7.930227 7.035186 8.807386 7.110728 33 H 5.676591 7.563501 7.156862 11.195648 8.010044 34 H 2.411572 4.130466 3.107318 7.020442 3.705661 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215570 6.611674 2.942315 37 H 4.824477 2.746856 2.727994 4.584369 2.163250 38 H 6.862319 5.077536 4.648187 2.673235 3.408985 39 H 6.175241 5.882387 4.631241 2.673441 3.409786 40 H 3.767088 4.026934 2.681444 4.593204 2.153046 41 H 4.889040 7.109842 6.235670 9.645634 6.838940 42 H 7.644927 10.048614 9.603722 13.823510 10.567168 43 H 6.510233 8.766099 8.639196 13.541787 9.826114 44 H 3.358549 5.079322 4.952753 9.799776 6.063232 45 H 2.559664 3.873066 3.486734 8.044825 4.416085 46 H 2.756278 4.797535 4.168464 8.517339 5.049762 47 H 2.702841 4.532550 4.420770 9.432616 5.596548 48 H 3.435154 5.726775 5.396695 10.188790 6.502496 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967773 8.999366 8.948747 7.848938 6.649149 27 C 8.626429 9.519916 9.267743 8.056514 6.988379 28 C 10.012726 10.904190 10.626539 9.394491 8.353483 29 C 10.779951 11.772558 11.621584 10.443283 9.318868 30 C 10.267482 11.363482 11.376516 10.290881 9.073300 31 C 8.911985 10.034660 10.110562 9.076322 7.823776 32 H 7.870852 8.303483 8.027226 7.276796 6.788420 33 H 9.013831 9.972202 10.032654 9.142514 8.093421 34 H 5.029128 5.919997 5.767526 4.660856 3.470296 35 H 6.798032 8.064154 8.383624 7.524473 6.151314 36 H 2.940059 4.261566 5.278897 5.290536 4.290624 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395853 2.144907 1.084694 41 H 8.173532 8.950681 8.566808 7.304532 6.340135 42 H 11.858500 12.838635 12.658135 11.460010 10.359164 43 H 11.003524 12.152408 12.248223 11.207610 9.956450 44 H 7.008793 8.164243 8.485005 7.726899 6.498073 45 H 5.334808 6.432260 6.740320 6.042825 4.862271 46 H 6.414290 7.393189 7.255128 6.088683 4.861386 47 H 6.810856 7.960164 8.092016 7.109752 5.797941 48 H 7.817833 8.910153 8.888504 7.764015 6.487899 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397743 1.386510 32 H 5.505346 5.409754 6.183947 6.968767 7.043699 33 H 3.030633 3.512029 3.879321 3.860321 3.416328 34 H 3.192535 3.612399 4.998987 5.878818 5.632028 35 H 2.762007 4.048218 5.009258 5.062524 4.102168 36 H 7.271779 8.289730 9.586772 10.019103 9.199827 37 H 8.272294 9.073017 10.446436 11.099610 10.462178 38 H 9.974991 10.538972 11.924249 12.763915 12.310549 39 H 8.074718 8.095873 9.377871 10.519116 10.509556 40 H 5.839931 6.066673 7.409590 8.421486 8.264726 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383432 2.165392 1.084902 44 H 2.740053 3.978430 4.908930 4.961401 4.031808 45 H 3.453184 4.464931 5.683824 6.108724 5.414066 46 H 3.329982 3.685387 4.785838 5.490946 5.257433 47 H 4.009110 4.748883 5.679443 6.002236 5.433255 48 H 2.665060 3.207679 3.966842 4.283279 3.885552 31 32 33 34 35 31 C 0.000000 32 H 6.361032 0.000000 33 H 2.965037 4.162949 0.000000 34 H 4.428194 4.989106 4.939197 0.000000 35 H 2.822377 7.099867 4.712166 3.477650 0.000000 36 H 7.829601 8.735602 8.487413 5.170402 5.219458 37 H 9.082752 8.330968 9.187359 5.557976 6.815593 38 H 10.966917 9.052505 10.808194 6.942243 8.936796 39 H 9.373900 7.329957 9.424348 4.961382 8.060583 40 H 7.073538 6.440674 7.518453 2.702710 5.604244 41 H 3.371261 5.056116 4.098300 3.176402 4.531531 42 H 3.392062 7.725428 4.622326 6.934253 6.071685 43 H 2.137792 7.847925 3.938401 6.552723 4.573022 44 H 2.798016 5.163446 2.683110 3.642086 2.564065 45 H 4.096691 4.614376 3.792535 2.553043 3.056109 46 H 4.259932 7.311400 6.160046 2.614723 3.063811 47 H 4.433113 8.530624 6.745521 3.861264 2.517165 48 H 3.079325 7.764596 5.621780 3.716574 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324828 0.000000 38 H 4.726914 2.462428 0.000000 39 H 6.304299 4.963999 4.308053 0.000000 40 H 4.757465 4.302352 4.962821 2.477658 0.000000 41 H 8.185043 8.731416 9.990745 7.242093 5.376588 42 H 11.087238 12.184131 13.834483 11.493590 9.442148 43 H 9.715368 11.115042 13.068788 11.478036 9.187925 44 H 5.965157 7.011334 8.965151 8.253625 6.074866 45 H 4.771762 5.428834 7.244268 6.627666 4.575732 46 H 5.813786 6.860499 8.424265 6.308091 3.967255 47 H 5.432598 7.011628 8.900180 7.514984 5.116688 48 H 6.732028 8.111478 9.907130 8.017549 5.634222 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466470 5.958048 4.510631 0.000000 45 H 4.539427 7.164359 6.068055 1.773115 0.000000 46 H 3.523754 6.454813 6.092442 4.758602 4.400915 47 H 4.916910 6.925433 6.014078 4.910581 4.845281 48 H 3.563200 5.188115 4.585720 4.419883 4.745971 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326836 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8430833772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7886747876 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000027 -0.000010 0.000015 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2377. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2377. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2354 79. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000171 -0.000003064 -0.000001836 2 9 -0.000000330 -0.000001695 -0.000000982 3 9 0.000002295 0.000002567 0.000001161 4 8 0.000000702 0.000000730 0.000000098 5 7 -0.000002305 0.000001086 0.000000607 6 7 -0.000001787 0.000001366 0.000001335 7 7 -0.000002912 0.000002066 0.000001743 8 7 0.000000207 -0.000000803 -0.000000670 9 7 0.000000024 0.000002117 0.000001146 10 6 -0.000002732 0.000002248 0.000002116 11 6 -0.000002454 0.000001107 0.000001277 12 6 -0.000001568 -0.000000757 -0.000000178 13 6 0.000000269 0.000000015 -0.000000269 14 6 0.000000750 -0.000001372 -0.000000852 15 6 0.000002327 -0.000000963 -0.000000930 16 6 0.000000395 -0.000001773 -0.000001206 17 6 -0.000000510 -0.000002412 -0.000001722 18 6 0.000000130 -0.000001484 -0.000000679 19 6 0.000000470 0.000001290 0.000001203 20 6 0.000000056 -0.000000639 -0.000000263 21 6 -0.000000763 -0.000000930 -0.000000798 22 6 -0.000000463 -0.000000393 -0.000000150 23 6 -0.000000200 0.000000874 0.000000527 24 6 0.000000757 0.000001150 0.000000439 25 6 0.000000751 0.000000418 0.000000149 26 6 0.000000387 0.000000173 0.000000076 27 6 0.000001396 0.000001226 0.000000418 28 6 0.000001086 0.000001564 0.000001106 29 6 0.000001236 0.000000838 0.000000185 30 6 0.000000604 -0.000000306 -0.000000309 31 6 -0.000000189 -0.000000538 -0.000000183 32 1 -0.000003010 0.000003121 0.000002414 33 1 -0.000002303 0.000000708 0.000000862 34 1 0.000000637 0.000000249 0.000000497 35 1 0.000000304 -0.000001941 -0.000001366 36 1 -0.000000573 -0.000003144 -0.000001824 37 1 -0.000001275 -0.000001806 -0.000000949 38 1 -0.000001201 -0.000000601 -0.000000164 39 1 0.000001400 0.000001930 0.000001039 40 1 0.000001313 0.000000718 0.000000212 41 1 0.000001420 0.000001840 0.000000901 42 1 0.000001325 0.000001083 0.000000503 43 1 0.000000100 -0.000000871 -0.000000573 44 1 -0.000001907 -0.000000979 -0.000000520 45 1 -0.000001717 -0.000000511 -0.000000011 46 1 0.000002718 -0.000000465 -0.000000756 47 1 0.000002708 -0.000002032 -0.000001731 48 1 0.000002605 -0.000001007 -0.000001094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003144 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 0.000000437 RMS 0.000000088 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= -3.50D-11 DEPred=-2.18D-11 R= 1.61D+00 Trust test= 1.61D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00231 0.00293 0.00337 0.00470 0.00687 Eigenvalues --- 0.00877 0.00967 0.01485 0.01593 0.01655 Eigenvalues --- 0.01810 0.01901 0.02046 0.02064 0.02125 Eigenvalues --- 0.02137 0.02158 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02225 0.02233 Eigenvalues --- 0.02239 0.02241 0.02284 0.02291 0.02440 Eigenvalues --- 0.02490 0.02577 0.03157 0.03537 0.04691 Eigenvalues --- 0.04784 0.04901 0.05268 0.05472 0.05550 Eigenvalues --- 0.05634 0.06055 0.06387 0.06716 0.07211 Eigenvalues --- 0.07297 0.08458 0.08510 0.09358 0.12765 Eigenvalues --- 0.14873 0.15720 0.15744 0.15906 0.15983 Eigenvalues --- 0.15998 0.16001 0.16003 0.16007 0.16013 Eigenvalues --- 0.16022 0.16106 0.16137 0.16933 0.18555 Eigenvalues --- 0.19297 0.20558 0.21155 0.22014 0.22168 Eigenvalues --- 0.22704 0.22959 0.23417 0.23679 0.23972 Eigenvalues --- 0.24289 0.24714 0.24948 0.24975 0.25033 Eigenvalues --- 0.25180 0.25448 0.25805 0.25923 0.27003 Eigenvalues --- 0.28089 0.29537 0.29867 0.30172 0.30598 Eigenvalues --- 0.31877 0.33579 0.34392 0.34467 0.34587 Eigenvalues --- 0.34618 0.34838 0.34885 0.34985 0.35290 Eigenvalues --- 0.35362 0.35392 0.35417 0.35431 0.35457 Eigenvalues --- 0.35657 0.35915 0.36013 0.36604 0.37130 Eigenvalues --- 0.40788 0.41423 0.42191 0.42305 0.42684 Eigenvalues --- 0.43021 0.43717 0.45375 0.46231 0.46476 Eigenvalues --- 0.46804 0.46954 0.47159 0.47349 0.47763 Eigenvalues --- 0.47918 0.48306 0.49541 0.51786 0.52265 Eigenvalues --- 0.52774 0.54204 0.54788 0.56139 0.59452 Eigenvalues --- 0.63884 0.67480 1.25786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.14945188D-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= 2.30806715D-03 Quartic linear search produced a step of -0.20195. Iteration 1 RMS(Cart)= 0.00001196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 -0.00000 -0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 0.00000 -0.00000 0.00000 0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 -0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 -0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 -0.00000 0.00000 -0.00000 2.49845 R13 2.46483 -0.00000 -0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 0.00000 -0.00000 0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 -0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 -0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 -0.00000 -0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 -0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 -0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 -0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 -0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 -0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 -0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 -0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 -0.00000 -0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05115 R37 2.65144 -0.00000 -0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 -0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 -0.00000 0.00000 0.00000 2.63935 R45 2.62196 -0.00000 -0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 -0.00000 -0.00000 -0.00000 1.91559 A4 2.11266 0.00000 0.00000 -0.00000 0.00000 2.11266 A5 2.25087 -0.00000 -0.00000 0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 -0.00000 0.00000 0.00000 1.78648 A7 1.78450 0.00000 -0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 -0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 -0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 -0.00000 0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 -0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 -0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 -0.00000 -0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 -0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 -0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 -0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 -0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 -0.00000 0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A31 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 0.00000 0.00000 -0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 0.00000 -0.00000 0.00000 0.00000 1.92831 A36 1.89760 -0.00000 -0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 -0.00000 -0.00000 -0.00000 1.89459 A38 1.89237 -0.00000 -0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 -0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14515 0.00000 -0.00000 0.00000 0.00000 2.14515 A42 1.92651 0.00000 -0.00000 0.00000 0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 -0.00000 -0.00000 -0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 -0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 -0.00000 0.00000 0.00000 2.20893 A48 2.11560 -0.00000 -0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 -0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 0.00000 -0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 -0.00000 0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 -0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 -0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 -0.00000 0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 -0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 -0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 -0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 -0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 -0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 -0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 -0.00000 -0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 -0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08159 -0.00000 -0.00000 -0.00000 -0.00000 2.08159 A81 2.08322 -0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 -0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 -0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00001 3.14053 D3 0.00744 -0.00000 -0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 0.00000 0.00000 -0.00000 -0.00000 -0.82475 D7 -2.93202 -0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 -0.00000 -0.00000 -0.00000 3.06149 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09593 D14 -1.55340 0.00000 0.00001 -0.00001 -0.00000 -1.55340 D15 2.59038 0.00000 0.00001 -0.00001 0.00000 2.59038 D16 0.54155 0.00000 0.00001 -0.00001 0.00000 0.54155 D17 1.48097 0.00000 0.00001 -0.00001 -0.00000 1.48097 D18 -0.65843 0.00000 0.00001 -0.00001 -0.00000 -0.65843 D19 -2.70726 0.00000 0.00001 -0.00001 -0.00000 -2.70727 D20 -0.00448 -0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 -0.00000 -0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 -0.00000 -0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 -0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 -0.00000 -0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 -0.00000 -0.00000 -0.00000 -0.00000 3.13458 D28 0.01492 0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 0.00000 -0.00000 0.00000 0.00000 -3.13813 D30 0.94593 0.00000 0.00000 -0.00001 -0.00001 0.94592 D31 3.06814 0.00000 0.00000 -0.00001 -0.00001 3.06813 D32 -1.10196 0.00000 0.00000 -0.00001 -0.00001 -1.10197 D33 3.06660 -0.00000 0.00000 -0.00001 -0.00001 3.06659 D34 -1.09438 0.00000 0.00000 -0.00001 -0.00001 -1.09439 D35 1.01871 -0.00000 0.00000 -0.00001 -0.00001 1.01870 D36 -1.11842 -0.00000 0.00000 -0.00001 -0.00001 -1.11843 D37 1.00378 0.00000 0.00000 -0.00001 -0.00001 1.00377 D38 3.11688 -0.00000 0.00000 -0.00001 -0.00001 3.11687 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 0.00000 0.00000 -0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 -0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 -0.00000 0.00000 -1.06535 D48 -0.03433 -0.00000 -0.00000 -0.00000 -0.00000 -0.03433 D49 -3.13695 -0.00000 -0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 -0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 -0.00000 0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 -0.00000 -0.00000 -0.00000 -2.14163 D53 1.03894 -0.00000 -0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98309 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 -0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33834 -0.00000 -0.00000 0.00000 -0.00000 2.33834 D64 -0.80525 -0.00000 -0.00000 0.00001 0.00000 -0.80524 D65 -1.81009 -0.00000 -0.00000 0.00000 -0.00000 -1.81009 D66 1.32951 -0.00000 -0.00000 0.00001 0.00000 1.32952 D67 0.27575 -0.00000 -0.00000 0.00000 -0.00000 0.27575 D68 -2.86783 0.00000 -0.00000 0.00001 0.00000 -2.86783 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 -0.00000 0.00000 3.13998 D71 3.10082 0.00000 -0.00000 0.00000 0.00000 3.10082 D72 -0.02834 -0.00000 -0.00000 -0.00000 -0.00000 -0.02834 D73 2.85480 -0.00000 -0.00001 -0.00000 -0.00001 2.85479 D74 -0.28464 -0.00000 -0.00001 -0.00000 -0.00001 -0.28465 D75 -0.29981 -0.00000 -0.00001 -0.00000 -0.00001 -0.29982 D76 2.84392 -0.00000 -0.00001 -0.00000 -0.00001 2.84391 D77 3.13310 0.00000 -0.00000 0.00000 0.00000 3.13310 D78 -0.02811 -0.00000 -0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 -0.00000 0.00000 0.00000 -0.01063 D80 3.11135 -0.00000 -0.00000 -0.00000 -0.00000 3.11135 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 -0.00000 -0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 -0.00000 -0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 -0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 -0.00000 0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 -0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 -0.00000 0.00000 0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 0.00000 0.00000 0.00000 0.00000 0.03254 D103 0.00103 0.00000 -0.00000 0.00000 0.00000 0.00103 D104 3.13714 -0.00000 -0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 -0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 -0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 -0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 -0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 -0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 -0.00000 0.00000 0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D121 3.13075 -0.00000 -0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 -0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-7.696610D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995290 7.984977 6.706992 2 9 0 -2.013262 10.796964 2.824109 3 9 0 2.464983 9.474903 0.055322 4 8 0 1.049344 8.394186 4.508625 5 7 0 1.082639 11.161241 5.094727 6 7 0 2.109811 10.877131 5.922025 7 7 0 2.698340 12.493168 4.451724 8 7 0 -0.529510 7.361460 6.476902 9 7 0 3.814738 4.262576 11.911972 10 6 0 3.050889 11.702684 5.498364 11 6 0 1.451453 12.117167 4.223891 12 6 0 -0.144340 10.404385 5.144981 13 6 0 -0.083834 9.167763 4.205472 14 6 0 -1.387566 8.322388 4.373122 15 6 0 -1.376806 7.100111 3.447916 16 6 0 -1.519753 7.874607 5.800601 17 6 0 -2.201349 7.297024 8.062441 18 6 0 -0.888213 7.035640 7.764939 19 6 0 3.015751 4.734995 11.210634 20 6 0 0.111602 6.450104 8.664304 21 6 0 -0.089924 6.416673 10.052579 22 6 0 0.857132 5.851883 10.892016 23 6 0 2.034213 5.314827 10.349164 24 6 0 2.251443 5.349859 8.964345 25 6 0 1.294793 5.913966 8.134132 26 6 0 0.063565 9.644278 2.769426 27 6 0 1.204407 9.322825 2.034213 28 6 0 1.351640 9.799481 0.739519 29 6 0 0.395566 10.598721 0.128770 30 6 0 -0.748009 10.925737 0.851693 31 6 0 -0.893013 10.448041 2.145211 32 1 0 4.024822 11.739358 5.967554 33 1 0 0.788611 12.503980 3.463070 34 1 0 0.848971 7.941038 5.352912 35 1 0 -2.242254 8.957271 4.125857 36 1 0 -2.739495 7.104860 8.980140 37 1 0 -0.985614 6.851340 10.484957 38 1 0 0.697364 5.831378 11.965098 39 1 0 3.163208 4.933212 8.548633 40 1 0 1.454090 5.936174 7.061428 41 1 0 1.973091 8.705228 2.482040 42 1 0 0.544954 10.954415 -0.884958 43 1 0 -1.528256 11.547356 0.425291 44 1 0 -0.975334 11.056847 4.874940 45 1 0 -0.275472 10.079371 6.178271 46 1 0 -0.498791 6.482919 3.651669 47 1 0 -2.274117 6.495442 3.601922 48 1 0 -1.346576 7.413063 2.401003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893714 0.000000 3 F 8.733795 5.428508 0.000000 4 O 4.621616 4.241520 4.796237 0.000000 5 N 5.414569 3.856554 5.490921 2.828642 0.000000 6 N 5.919695 5.157833 6.042401 3.047509 1.349157 7 N 7.604436 5.265494 5.337858 4.418606 2.190427 8 N 2.553779 5.229446 7.393938 2.726429 4.352903 9 N 9.344761 12.619551 13.021918 8.917800 10.076248 10 C 7.199889 5.798067 5.910414 3.991481 2.080886 11 C 6.558530 3.963152 5.038429 3.755443 1.344683 12 C 4.052324 3.005567 5.794578 2.422959 1.442510 13 C 4.016611 2.878394 4.880015 1.405139 2.474952 14 C 2.854045 2.985710 5.900324 2.441730 3.831673 15 C 3.744870 3.802753 5.648776 2.947192 5.025299 16 C 1.735205 4.200384 7.172678 2.922230 4.251196 17 C 1.714895 6.302784 9.520072 4.939674 5.875720 18 C 2.541705 6.310712 8.753978 4.025339 5.294797 19 C 8.183996 11.505314 12.133057 7.885009 9.079531 20 C 3.979910 7.584070 9.423502 4.682786 5.989959 21 C 4.700391 8.668157 10.762224 5.995324 6.961761 22 C 6.075004 9.888585 11.538865 6.873713 7.864394 23 C 6.759513 10.151962 11.111030 6.675651 7.918028 24 C 6.290286 9.249927 9.819994 5.528689 7.078997 25 C 4.972989 7.936198 8.905998 4.399549 6.067692 26 C 5.254931 2.375896 3.627928 2.357818 2.957484 27 C 6.423563 3.626350 2.351210 2.647476 3.572303 28 C 7.602563 4.082040 1.346480 4.033906 4.571059 29 C 7.848731 3.620304 2.356024 4.946770 5.044723 30 C 6.926967 2.346886 3.614200 4.797123 4.627102 31 C 5.594292 1.355584 4.073177 3.684670 3.620980 32 H 7.995256 6.872249 6.520379 4.708728 3.122896 33 H 6.727728 3.342553 4.857806 4.248715 2.133473 34 H 4.076003 4.769018 5.747060 0.978935 3.238976 35 H 2.859139 2.265272 6.244620 3.361279 4.105010 36 H 2.450967 7.214968 10.599815 6.001009 6.794069 37 H 4.426844 8.678283 11.294556 6.499074 7.204685 38 H 6.776530 10.749987 12.579448 7.892456 8.703900 39 H 7.115617 9.692760 9.656646 5.724371 7.419338 40 H 4.911233 7.321522 7.913914 3.566854 5.595285 41 H 6.561539 4.514795 2.592937 2.248800 3.694731 42 H 8.887553 4.508484 2.599922 5.991654 6.007371 43 H 7.369024 2.559814 4.514188 5.767159 5.363720 44 H 4.107678 2.313167 6.129197 3.365007 2.072308 45 H 3.473247 3.845160 6.735427 2.717113 2.046699 46 H 4.221811 4.646446 5.538017 2.604618 5.144904 47 H 3.518560 4.379056 6.626812 3.933540 5.938515 48 H 4.646169 3.474806 4.927615 3.338429 5.215944 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431010 6.391775 0.000000 9 N 9.085075 11.164421 7.616794 0.000000 10 C 1.321610 1.358164 5.711656 9.852565 0.000000 11 C 2.203357 1.322123 5.622901 11.242166 2.086689 12 C 2.430737 3.595059 3.343914 9.959331 3.466979 13 C 3.268115 4.342746 2.936112 9.932264 4.233660 14 C 4.599725 5.839196 2.466888 10.018997 5.691436 15 C 5.704700 6.833704 3.156101 10.326857 6.707644 16 C 4.712073 6.398663 1.304333 8.879888 5.969613 17 C 5.998721 8.002759 2.305024 7.760159 7.319176 18 C 5.209754 7.322934 1.376178 6.856057 6.514229 19 C 8.155731 10.294312 6.471121 1.163372 9.009992 20 C 5.577769 7.807411 2.454857 5.389419 6.800895 21 C 6.464982 8.721684 3.724422 4.831549 7.651633 22 C 7.177961 9.432607 4.867733 3.509079 8.254448 23 C 7.109466 9.313938 5.075017 2.592271 8.085086 24 C 6.310824 8.461106 4.238822 3.509214 7.280832 25 C 5.494605 7.669157 2.858274 4.832110 6.598515 26 C 3.955494 4.229461 4.394129 11.252563 4.539630 27 C 4.283773 4.257613 5.156637 11.401319 4.590595 28 C 5.347384 4.780168 6.511546 12.710148 5.399650 29 C 6.047972 5.251631 7.185709 13.808741 6.091142 30 C 5.820462 5.224403 6.662942 13.694750 6.052010 31 C 4.844110 4.732902 5.331291 12.482488 5.326548 32 H 2.100660 2.150703 6.337772 9.554189 1.081679 33 H 3.230893 2.150493 6.104600 12.184504 3.146808 34 H 3.245651 4.995417 1.870687 8.083819 4.361144 35 H 5.084541 6.084261 3.317758 10.924784 6.118695 36 H 6.862789 8.894406 3.349041 7.722187 8.172594 37 H 6.827078 9.044426 4.066049 5.637504 8.043320 38 H 7.998335 10.238854 5.828092 3.490269 9.045991 39 H 6.583228 8.611254 4.881047 3.490888 7.425800 40 H 5.112854 7.166093 2.511530 5.648129 6.184300 41 H 4.070547 4.330604 4.901800 10.585482 4.386866 42 H 6.984967 5.956928 8.262008 14.806540 6.898290 43 H 6.625619 5.913614 7.425713 14.613674 6.835844 44 H 3.262945 3.967116 4.052274 10.891589 4.125073 45 H 2.528173 4.201302 2.746043 9.134563 3.763255 46 H 5.591818 6.854548 2.958837 9.579617 6.576963 47 H 6.618226 7.837105 3.472629 10.541194 7.685541 48 H 6.028597 6.809865 4.157308 11.270460 6.879839 11 12 13 14 15 11 C 0.000000 12 C 2.515668 0.000000 13 C 3.325121 1.554211 0.000000 14 C 4.741587 2.544817 1.562845 0.000000 15 C 5.811371 3.913723 2.553596 1.532998 0.000000 16 C 5.414185 2.953198 2.505704 1.501892 2.481009 17 C 7.163185 4.732711 4.781187 3.914677 4.691747 18 C 6.620798 4.331970 4.226438 3.661898 4.345062 19 C 10.283874 8.883710 8.850376 8.888766 9.227575 20 C 7.323119 5.299762 5.225423 4.916014 5.463385 21 C 8.297293 6.323711 6.461980 6.129588 6.763485 22 C 9.169018 7.399772 7.522655 7.323800 7.871669 23 C 9.172263 7.598238 7.554879 7.514458 7.902501 24 C 8.301104 6.773149 6.532746 6.569447 6.830707 25 C 7.334455 5.583009 5.284144 5.209678 5.523133 26 C 3.186986 2.502848 1.520204 2.534761 3.001300 27 C 3.558661 3.558900 2.529422 3.631762 3.688045 28 C 4.185985 4.691690 3.804272 4.784153 4.697492 29 C 4.493394 5.048925 4.347064 5.135735 5.137928 30 C 4.198674 4.366755 3.844404 4.425712 4.665959 31 C 3.550129 3.092093 2.557060 3.118745 3.624876 32 H 3.131345 4.454288 5.157430 6.596350 7.553064 33 H 1.080664 2.847371 3.527416 4.801006 5.821603 34 H 4.367805 2.664203 1.921353 2.471338 3.047992 35 H 4.861896 2.744813 2.170121 1.093028 2.158159 36 H 8.081409 5.685960 5.839996 4.953252 5.697582 37 H 8.536344 6.468942 6.753588 6.299212 7.052295 38 H 10.000304 8.254383 8.482542 8.257733 8.857440 39 H 8.558195 7.242820 6.880243 7.044923 7.164112 40 H 6.801198 5.117876 4.578741 4.582141 4.735631 41 H 3.866197 3.802881 2.723067 3.875148 3.838115 42 H 5.317336 6.094081 5.431388 6.189475 6.109224 43 H 4.861349 5.049464 4.694528 5.099567 5.379330 44 H 2.727167 1.090495 2.193535 2.810520 4.225321 45 H 3.309756 1.091108 2.181671 2.753599 4.188528 46 H 5.989628 4.211118 2.772594 2.166578 1.092407 47 H 6.772777 4.711350 3.507551 2.172200 1.092936 48 H 5.768924 4.233532 2.815955 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716916 3.032125 2.500736 3.716767 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314474 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760037 2.451131 2.424764 25 C 4.148632 3.760452 2.481929 3.717060 1.403020 26 C 3.850539 6.217350 5.715419 10.201493 6.704822 27 C 4.868682 7.214055 6.515481 10.418054 7.307862 28 C 6.128996 8.515352 7.874788 11.750001 8.692424 29 C 6.577151 8.977100 8.523774 12.808450 9.494578 30 C 5.864868 8.202113 7.933819 12.641157 9.044729 31 C 4.514116 6.830393 6.574636 11.406105 7.713062 32 H 6.760657 7.930201 7.035159 8.807339 7.110693 33 H 5.676592 7.563496 7.156854 11.195626 8.010031 34 H 2.411574 4.130466 3.107318 7.020438 3.705659 35 H 2.121070 4.272562 4.332321 9.781017 5.694210 36 H 3.491382 1.081063 2.215569 6.611673 2.942314 37 H 4.824475 2.746858 2.727994 4.584370 2.163250 38 H 6.862318 5.077537 4.648186 2.673236 3.408985 39 H 6.175241 5.882386 4.631241 2.673441 3.409786 40 H 3.767088 4.026932 2.681444 4.593204 2.153046 41 H 4.889043 7.109843 6.235672 9.645633 6.838941 42 H 7.644929 10.048614 9.603722 13.823508 10.567167 43 H 6.510232 8.766097 8.639194 13.541783 9.826111 44 H 3.358555 5.079325 4.952755 9.799775 6.063232 45 H 2.559659 3.873055 3.486727 8.044823 4.416080 46 H 2.756278 4.797539 4.168469 8.517347 5.049769 47 H 2.702841 4.532555 4.420775 9.432623 5.596554 48 H 3.435154 5.726778 5.396698 10.188795 6.502500 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967766 8.999359 8.948745 7.848940 6.649152 27 C 8.626424 9.519911 9.267742 8.056517 6.988383 28 C 10.012721 10.904185 10.626538 9.394495 8.353488 29 C 10.779945 11.772552 11.621582 10.443286 9.318872 30 C 10.267475 11.363475 11.376513 10.290882 9.073302 31 C 8.911977 10.034653 10.110558 9.076323 7.823778 32 H 7.870803 8.303430 8.027181 7.276766 6.788396 33 H 9.013809 9.972178 10.032634 9.142502 8.093413 34 H 5.029123 5.919992 5.767523 4.660856 3.470297 35 H 6.798028 8.064151 8.383622 7.524473 6.151315 36 H 2.940059 4.261566 5.278895 5.290533 4.290621 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413705 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173528 8.950678 8.566808 7.304536 6.340140 42 H 11.858494 12.838629 12.658134 11.460014 10.359168 43 H 11.003517 12.152400 12.248219 11.207611 9.956451 44 H 7.008787 8.164237 8.485004 7.726903 6.498079 45 H 5.334795 6.432249 6.740317 6.042829 4.862275 46 H 6.414297 7.393196 7.255135 6.088689 4.861391 47 H 6.810864 7.960173 8.092023 7.109756 5.797944 48 H 7.817837 8.910158 8.888509 7.764020 6.487903 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505355 5.409763 6.183960 6.968784 7.043715 33 H 3.030632 3.512018 3.879310 3.860318 3.416335 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048220 5.009260 5.062525 4.102168 36 H 7.271778 8.289730 9.586772 10.019103 9.199825 37 H 8.272284 9.073009 10.446427 11.099600 10.462167 38 H 9.974983 10.538964 11.924241 12.763906 12.310539 39 H 8.074723 8.095879 9.377879 10.519122 10.509561 40 H 5.839938 6.066683 7.409600 8.421495 8.264733 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740046 3.978421 4.908919 4.961389 4.031797 45 H 3.453183 4.464932 5.683824 6.108722 5.414062 46 H 3.329983 3.685392 4.785844 5.490949 5.257434 47 H 4.009112 4.748888 5.679449 6.002241 5.433258 48 H 2.665062 3.207685 3.966849 4.283284 3.885554 31 32 33 34 35 31 C 0.000000 32 H 6.361045 0.000000 33 H 2.965046 4.162949 0.000000 34 H 4.428195 4.989093 4.939189 0.000000 35 H 2.822376 7.099866 4.712173 3.477652 0.000000 36 H 7.829598 8.735573 8.487408 5.170402 5.219457 37 H 9.082741 8.330913 9.187334 5.557969 6.815587 38 H 10.966907 9.052444 10.808165 6.942236 8.936792 39 H 9.373904 7.329937 9.424340 4.961385 8.060584 40 H 7.073544 6.440665 7.518453 2.702717 5.604246 41 H 3.371261 5.056120 4.098284 3.176403 4.531534 42 H 3.392062 7.725447 4.622322 6.934255 6.071687 43 H 2.137792 7.847943 3.938414 6.552724 4.573022 44 H 2.798007 5.163447 2.683109 3.642088 2.564065 45 H 4.096687 4.614378 3.792535 2.553048 3.056100 46 H 4.259932 7.311398 6.160045 2.614728 3.063811 47 H 4.433113 8.530621 6.745526 3.861268 2.517166 48 H 3.079325 7.764601 5.621783 3.716578 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324832 0.000000 38 H 4.726915 2.462429 0.000000 39 H 6.304296 4.963999 4.308053 0.000000 40 H 4.757461 4.302352 4.962821 2.477659 0.000000 41 H 8.185044 8.731409 9.990739 7.242101 5.376599 42 H 11.087237 12.184121 13.834474 11.493597 9.442157 43 H 9.715365 11.115030 13.068777 11.478041 9.187931 44 H 5.965159 7.011324 8.965142 8.253632 6.074876 45 H 4.771750 5.428814 7.244254 6.627675 4.575744 46 H 5.813791 6.860506 8.424273 6.308096 3.967257 47 H 5.432604 7.011638 8.900190 7.514986 5.116688 48 H 6.732031 8.111481 9.907135 8.017553 5.634225 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466463 5.958036 4.510621 0.000000 45 H 4.539430 7.164356 6.068050 1.773115 0.000000 46 H 3.523760 6.454817 6.092442 4.758603 4.400915 47 H 4.916916 6.925439 6.014078 4.910583 4.845276 48 H 3.563207 5.188121 4.585720 4.419881 4.745968 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326836 0.0737408 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8435776887 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7891690962 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000017 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2077. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2254 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3346. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2427 95. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000208 -0.000002973 -0.000001822 2 9 -0.000000474 -0.000001618 -0.000001006 3 9 0.000002176 0.000002567 0.000001245 4 8 0.000000552 0.000000798 0.000000298 5 7 -0.000002024 0.000000654 0.000000868 6 7 -0.000002277 0.000001370 0.000001178 7 7 -0.000002700 0.000002249 0.000001861 8 7 0.000000437 -0.000000887 -0.000000593 9 7 0.000000121 0.000002066 0.000001260 10 6 -0.000002780 0.000002295 0.000001854 11 6 -0.000002524 0.000001092 0.000001215 12 6 -0.000001375 -0.000000311 0.000000046 13 6 0.000000231 -0.000000181 -0.000000057 14 6 0.000000708 -0.000001308 -0.000000993 15 6 0.000002309 -0.000001102 -0.000001096 16 6 0.000000362 -0.000001668 -0.000001094 17 6 -0.000000424 -0.000002570 -0.000001599 18 6 0.000000076 -0.000001336 -0.000000888 19 6 0.000000286 0.000001380 0.000001004 20 6 0.000000009 -0.000000655 -0.000000396 21 6 -0.000000690 -0.000000921 -0.000000594 22 6 -0.000000702 -0.000000336 -0.000000055 23 6 0.000000006 0.000000791 0.000000468 24 6 0.000000826 0.000001166 0.000000456 25 6 0.000000741 0.000000365 0.000000115 26 6 0.000000516 0.000000113 -0.000000005 27 6 0.000001206 0.000001249 0.000000585 28 6 0.000001375 0.000001558 0.000000804 29 6 0.000001114 0.000000822 0.000000302 30 6 0.000000467 -0.000000266 -0.000000214 31 6 0.000000071 -0.000000595 -0.000000405 32 1 -0.000003020 0.000003082 0.000002449 33 1 -0.000002320 0.000000699 0.000000789 34 1 0.000000532 0.000000420 0.000000207 35 1 0.000000333 -0.000002063 -0.000001358 36 1 -0.000000681 -0.000003153 -0.000001854 37 1 -0.000001270 -0.000001852 -0.000000948 38 1 -0.000001214 -0.000000628 -0.000000169 39 1 0.000001415 0.000001967 0.000001034 40 1 0.000001348 0.000000748 0.000000258 41 1 0.000001448 0.000001814 0.000000922 42 1 0.000001351 0.000001081 0.000000459 43 1 0.000000130 -0.000000875 -0.000000568 44 1 -0.000001861 -0.000001128 -0.000000354 45 1 -0.000001698 -0.000000489 -0.000000099 46 1 0.000002743 -0.000000465 -0.000000734 47 1 0.000002744 -0.000001964 -0.000001710 48 1 0.000002610 -0.000001001 -0.000001066 ------------------------------------------------------------------- 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 0.000000169 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= 1.82D-11 DEPred=-7.70D-12 R=-2.36D+00 Trust test=-2.36D+00 RLast= 3.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00223 0.00280 0.00313 0.00444 0.00732 Eigenvalues --- 0.00872 0.00963 0.01479 0.01590 0.01655 Eigenvalues --- 0.01810 0.01901 0.02046 0.02065 0.02125 Eigenvalues --- 0.02138 0.02157 0.02170 0.02182 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02242 0.02281 0.02291 0.02440 Eigenvalues --- 0.02488 0.02568 0.03165 0.03537 0.04689 Eigenvalues --- 0.04779 0.04894 0.05271 0.05479 0.05559 Eigenvalues --- 0.05635 0.06056 0.06367 0.06751 0.07223 Eigenvalues --- 0.07333 0.08470 0.08506 0.09377 0.12801 Eigenvalues --- 0.15229 0.15746 0.15774 0.15917 0.15983 Eigenvalues --- 0.15999 0.16001 0.16003 0.16007 0.16013 Eigenvalues --- 0.16024 0.16109 0.16154 0.17049 0.18585 Eigenvalues --- 0.19288 0.20556 0.21161 0.22015 0.22180 Eigenvalues --- 0.22667 0.22952 0.23442 0.23676 0.23995 Eigenvalues --- 0.24282 0.24717 0.24947 0.24976 0.25033 Eigenvalues --- 0.25184 0.25414 0.25800 0.25945 0.27104 Eigenvalues --- 0.28116 0.29583 0.29883 0.30178 0.30601 Eigenvalues --- 0.31887 0.33562 0.34393 0.34469 0.34584 Eigenvalues --- 0.34609 0.34838 0.34889 0.34994 0.35290 Eigenvalues --- 0.35362 0.35393 0.35413 0.35432 0.35459 Eigenvalues --- 0.35658 0.35914 0.36015 0.36606 0.37134 Eigenvalues --- 0.40961 0.41428 0.42305 0.42317 0.42698 Eigenvalues --- 0.43116 0.43780 0.45375 0.46234 0.46502 Eigenvalues --- 0.46817 0.46940 0.47153 0.47375 0.47754 Eigenvalues --- 0.47928 0.48379 0.49511 0.51812 0.52482 Eigenvalues --- 0.52799 0.54246 0.54750 0.56136 0.59451 Eigenvalues --- 0.63940 0.67524 1.25817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-2.26515561D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23440309D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002990 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 -0.00000 0.00000 0.00000 0.00000 2.05115 R37 2.65144 0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 -0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11266 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 -0.00000 0.00000 0.00000 0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 -0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 -0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 -0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 -0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14053 -0.00000 0.00000 0.00000 0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 0.00000 0.00000 0.00001 0.00001 1.28548 D6 -0.82475 -0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55340 0.00000 0.00000 0.00003 0.00003 -1.55338 D15 2.59038 0.00000 0.00000 0.00003 0.00003 2.59041 D16 0.54155 0.00000 0.00000 0.00003 0.00003 0.54158 D17 1.48097 0.00000 0.00000 0.00003 0.00003 1.48099 D18 -0.65843 0.00000 0.00000 0.00003 0.00003 -0.65841 D19 -2.70727 0.00000 0.00000 0.00003 0.00003 -2.70724 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 0.00000 0.00000 -0.00000 -0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94592 0.00000 0.00000 0.00002 0.00002 0.94594 D31 3.06813 0.00000 0.00000 0.00002 0.00002 3.06815 D32 -1.10197 0.00000 0.00000 0.00002 0.00002 -1.10194 D33 3.06659 0.00000 0.00000 0.00002 0.00002 3.06661 D34 -1.09439 0.00000 0.00000 0.00002 0.00002 -1.09437 D35 1.01870 0.00000 0.00000 0.00002 0.00002 1.01872 D36 -1.11843 0.00000 0.00000 0.00002 0.00002 -1.11841 D37 1.00377 0.00000 0.00000 0.00002 0.00002 1.00379 D38 3.11687 0.00000 0.00000 0.00002 0.00002 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03433 -0.00000 0.00000 -0.00001 -0.00001 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 0.00000 0.00000 -0.00000 -0.00000 -2.14163 D53 1.03894 0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 -0.00000 0.00000 0.00000 0.00000 0.98309 D59 3.07741 -0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 0.00000 0.00000 0.00000 0.00000 0.99983 D63 2.33834 0.00000 0.00000 -0.00001 -0.00001 2.33833 D64 -0.80524 0.00000 0.00000 -0.00001 -0.00001 -0.80525 D65 -1.81009 -0.00000 0.00000 -0.00001 -0.00001 -1.81010 D66 1.32952 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27575 -0.00000 0.00000 -0.00001 -0.00001 0.27574 D68 -2.86783 -0.00000 0.00000 -0.00001 -0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00001 -0.00001 2.85478 D74 -0.28465 -0.00000 0.00000 -0.00001 -0.00001 -0.28467 D75 -0.29982 -0.00000 0.00000 -0.00001 -0.00001 -0.29984 D76 2.84391 -0.00000 0.00000 -0.00001 -0.00001 2.84390 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00660 -0.00000 0.00000 0.00000 0.00000 0.00660 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 -0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 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 0.000030 0.000004 NO Predicted change in Energy=-1.312657D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995284 7.984992 6.707001 2 9 0 -2.013256 10.796956 2.824107 3 9 0 2.465005 9.474908 0.055340 4 8 0 1.049350 8.394185 4.508635 5 7 0 1.082630 11.161260 5.094712 6 7 0 2.109831 10.877150 5.921974 7 7 0 2.698291 12.493223 4.451685 8 7 0 -0.529509 7.361454 6.476907 9 7 0 3.814721 4.262535 11.911970 10 6 0 3.050883 11.702724 5.498300 11 6 0 1.451404 12.117208 4.223883 12 6 0 -0.144337 10.404385 5.144987 13 6 0 -0.083828 9.167762 4.205480 14 6 0 -1.387560 8.322385 4.373127 15 6 0 -1.376794 7.100107 3.447924 16 6 0 -1.519750 7.874608 5.800607 17 6 0 -2.201347 7.297034 8.062449 18 6 0 -0.888213 7.035640 7.764945 19 6 0 3.015737 4.734961 11.210633 20 6 0 0.111599 6.450096 8.664309 21 6 0 -0.089918 6.416683 10.052585 22 6 0 0.857135 5.851884 10.892021 23 6 0 2.034203 5.314802 10.349165 24 6 0 2.251423 5.349817 8.964343 25 6 0 1.294776 5.913932 8.134133 26 6 0 0.063574 9.644275 2.769433 27 6 0 1.204421 9.322826 2.034226 28 6 0 1.351658 9.799483 0.739532 29 6 0 0.395583 10.598719 0.128778 30 6 0 -0.747996 10.925731 0.851696 31 6 0 -0.893004 10.448035 2.145214 32 1 0 4.024830 11.739405 5.967461 33 1 0 0.788532 12.504026 3.463089 34 1 0 0.848973 7.941034 5.352920 35 1 0 -2.242249 8.957266 4.125858 36 1 0 -2.739492 7.104874 8.980149 37 1 0 -0.985596 6.851370 10.484965 38 1 0 0.697375 5.831392 11.965104 39 1 0 3.163177 4.933150 8.548629 40 1 0 1.454065 5.936128 7.061428 41 1 0 1.973105 8.705233 2.482057 42 1 0 0.544974 10.954413 -0.884949 43 1 0 -1.528243 11.547347 0.425290 44 1 0 -0.975344 11.056834 4.874954 45 1 0 -0.275451 10.079373 6.178279 46 1 0 -0.498778 6.482917 3.651682 47 1 0 -2.274104 6.495436 3.601928 48 1 0 -1.346560 7.413056 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893709 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621614 4.241520 4.796236 0.000000 5 N 5.414567 3.856536 5.490903 2.828656 0.000000 6 N 5.919717 5.157815 6.042337 3.047501 1.349157 7 N 7.604433 5.265454 5.337837 4.418639 2.190427 8 N 2.553779 5.229448 7.393939 2.726430 4.352927 9 N 9.344761 12.619557 13.021914 8.917801 10.076295 10 C 7.199905 5.798036 5.910349 3.991491 2.080886 11 C 6.558515 3.963118 5.038441 3.755480 1.344683 12 C 4.052315 3.005570 5.794575 2.422960 1.442510 13 C 4.016607 2.878395 4.880015 1.405139 2.474953 14 C 2.854046 2.985709 5.900326 2.441730 3.831674 15 C 3.744878 3.802752 5.648781 2.947188 5.025300 16 C 1.735205 4.200383 7.172680 2.922230 4.251206 17 C 1.714895 6.302782 9.520073 4.939672 5.875730 18 C 2.541705 6.310713 8.753977 4.025338 5.294819 19 C 8.183996 11.505320 12.133053 7.885010 9.079576 20 C 3.979910 7.584073 9.423501 4.682786 5.989991 21 C 4.700392 8.668156 10.762216 5.995317 6.961780 22 C 6.075004 9.888585 11.538856 6.873707 7.864420 23 C 6.759513 10.151967 11.111027 6.675652 7.918071 24 C 6.290285 9.249936 9.819997 5.528697 7.079053 25 C 4.972988 7.936206 8.906003 4.399559 6.067745 26 C 5.254929 2.375896 3.627928 2.357817 2.957471 27 C 6.423563 3.626350 2.351210 2.647475 3.572289 28 C 7.602563 4.082039 1.346480 4.033905 4.571039 29 C 7.848730 3.620304 2.356024 4.946770 5.044699 30 C 6.926966 2.346885 3.614200 4.797122 4.627078 31 C 5.594289 1.355583 4.073177 3.684670 3.620961 32 H 7.995282 6.872216 6.520290 4.708731 3.122896 33 H 6.727696 3.342514 4.857867 4.248763 2.133473 34 H 4.076001 4.769019 5.747059 0.978935 3.238999 35 H 2.859140 2.265271 6.244622 3.361279 4.105007 36 H 2.450967 7.214967 10.599815 6.001006 6.794078 37 H 4.426845 8.678277 11.294543 6.499062 7.204689 38 H 6.776531 10.749985 12.579436 7.892447 8.703919 39 H 7.115615 9.692772 9.656655 5.724385 7.419405 40 H 4.911230 7.321534 7.913927 3.566874 5.595350 41 H 6.561539 4.514795 2.592937 2.248799 3.694724 42 H 8.887553 4.508484 2.599922 5.991654 6.007346 43 H 7.369021 2.559813 4.514188 5.767159 5.363695 44 H 4.107648 2.313174 6.129207 3.365007 2.072307 45 H 3.473251 3.845174 6.735419 2.717106 2.046700 46 H 4.221818 4.646446 5.538023 2.604614 5.144908 47 H 3.518572 4.379055 6.626817 3.933537 5.938516 48 H 4.646176 3.474805 4.927620 3.338424 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431048 6.391813 0.000000 9 N 9.085143 11.164519 7.616794 0.000000 10 C 1.321610 1.358164 5.711699 9.852666 0.000000 11 C 2.203357 1.322123 5.622928 11.242234 2.086688 12 C 2.430738 3.595059 3.343920 9.959343 3.466979 13 C 3.268103 4.342752 2.936113 9.932267 4.233654 14 C 4.599727 5.839198 2.466887 10.018995 5.691439 15 C 5.704694 6.833708 3.156094 10.326844 6.707641 16 C 4.712096 6.398677 1.304333 8.879888 5.969636 17 C 5.998760 8.002778 2.305024 7.760159 7.319214 18 C 5.209800 7.322972 1.376178 6.856057 6.514280 19 C 8.155799 10.294405 6.471121 1.163372 9.010090 20 C 5.577826 7.807469 2.454856 5.389419 6.800964 21 C 6.465030 8.721728 3.724420 4.831549 7.651692 22 C 7.178016 9.432665 4.867732 3.509080 8.254519 23 C 7.109533 9.314023 5.075016 2.592271 8.085177 24 C 6.310901 8.461207 4.238822 3.509214 7.280936 25 C 5.494679 7.669247 2.858275 4.832110 6.598609 26 C 3.955460 4.229446 4.394130 11.252564 4.539597 27 C 4.283722 4.257602 5.156638 11.401318 4.590549 28 C 5.347326 4.780140 6.511547 12.710147 5.399589 29 C 6.047917 5.251585 7.185710 13.808742 6.091076 30 C 5.820418 5.224352 6.662943 13.694752 6.051952 31 C 4.844076 4.732865 5.331292 12.482492 5.326507 32 H 2.100660 2.150703 6.337822 9.554314 1.081679 33 H 3.230893 2.150493 6.104619 12.184563 3.146807 34 H 3.245668 4.995460 1.870688 8.083820 4.361176 35 H 5.084544 6.084249 3.317759 10.924785 6.118691 36 H 6.862829 8.894424 3.349041 7.722187 8.172634 37 H 6.827112 9.044446 4.066046 5.637505 8.043360 38 H 7.998383 10.238903 5.828091 3.490270 9.046055 39 H 6.583312 8.611375 4.881048 3.490887 7.425918 40 H 5.112933 7.166195 2.511531 5.648129 6.184402 41 H 4.070498 4.330613 4.901801 10.585479 4.386831 42 H 6.984909 5.956877 8.262009 14.806539 6.898218 43 H 6.625578 5.913555 7.425714 14.613677 6.835785 44 H 3.262950 3.967111 4.052265 10.891594 4.125074 45 H 2.528184 4.201303 2.746053 9.134567 3.763262 46 H 5.591811 6.854563 2.958829 9.579599 6.576966 47 H 6.618226 7.837108 3.472622 10.541178 7.685543 48 H 6.028579 6.809859 4.157303 11.270445 6.879822 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325132 1.554211 0.000000 14 C 4.741589 2.544817 1.562845 0.000000 15 C 5.811378 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953197 2.505704 1.501892 2.481009 17 C 7.163187 4.732706 4.781185 3.914677 4.691749 18 C 6.620820 4.331972 4.226438 3.661897 4.345059 19 C 10.283938 8.883721 8.850379 8.888764 9.227562 20 C 7.323156 5.299768 5.225424 4.916013 5.463378 21 C 8.297314 6.323706 6.461975 6.129586 6.763480 22 C 9.169051 7.399771 7.522652 7.323797 7.871663 23 C 9.172320 7.598248 7.554881 7.514456 7.902490 24 C 8.301179 6.773169 6.532755 6.569446 6.830692 25 C 7.334522 5.583029 5.284153 5.209677 5.523119 26 C 3.186988 2.502848 1.520204 2.534761 3.001300 27 C 3.558675 3.558898 2.529422 3.631763 3.688048 28 C 4.185989 4.691688 3.804271 4.784155 4.697496 29 C 4.493379 5.048924 4.347065 5.135737 5.137931 30 C 4.198646 4.366756 3.844404 4.425712 4.665961 31 C 3.550106 3.092094 2.557061 3.118744 3.624876 32 H 3.131345 4.454289 5.157421 6.596353 7.553058 33 H 1.080664 2.847370 3.527437 4.801006 5.821615 34 H 4.367845 2.664207 1.921353 2.471336 3.047984 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081408 5.685954 5.839994 4.953252 5.697586 37 H 8.536344 6.468926 6.753577 6.299209 7.052294 38 H 10.000327 8.254377 8.482536 8.257731 8.857436 39 H 8.558287 7.242848 6.880256 7.044923 7.164093 40 H 6.801281 5.117906 4.578757 4.582141 4.735612 41 H 3.866227 3.802877 2.723067 3.875150 3.838118 42 H 5.317318 6.094080 5.431388 6.189477 6.109227 43 H 4.861311 5.049464 4.694528 5.099567 5.379331 44 H 2.727158 1.090495 2.193534 2.810509 4.225313 45 H 3.309753 1.091108 2.181672 2.753609 4.188534 46 H 5.989646 4.211116 2.772592 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032127 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263800 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760450 2.481929 3.717060 1.403020 26 C 3.850539 6.217349 5.715419 10.201494 6.704823 27 C 4.868683 7.214054 6.515481 10.418053 7.307862 28 C 6.128997 8.515351 7.874787 11.750000 8.692423 29 C 6.577152 8.977099 8.523774 12.808450 9.494578 30 C 5.864868 8.202112 7.933819 12.641159 9.044730 31 C 4.514115 6.830391 6.574636 11.406108 7.713063 32 H 6.760685 7.930253 7.035222 8.807460 7.110777 33 H 5.676589 7.563481 7.156863 11.195680 8.010056 34 H 2.411574 4.130465 3.107317 7.020440 3.705660 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611672 2.942313 37 H 4.824474 2.746862 2.727994 4.584371 2.163250 38 H 6.862317 5.077539 4.648186 2.673236 3.408985 39 H 6.175242 5.882384 4.631241 2.673440 3.409786 40 H 3.767088 4.026928 2.681443 4.593204 2.153046 41 H 4.889044 7.109842 6.235671 9.645630 6.838939 42 H 7.644930 10.048614 9.603722 13.823508 10.567167 43 H 6.510232 8.766095 8.639194 13.541786 9.826112 44 H 3.358538 5.079302 4.952741 9.799777 6.063225 45 H 2.559669 3.873058 3.486731 8.044827 4.416085 46 H 2.756278 4.797541 4.168464 8.517330 5.049758 47 H 2.702842 4.532560 4.420772 9.432608 5.596546 48 H 3.435153 5.726780 5.396695 10.188782 6.502493 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386596 0.000000 26 C 7.967761 8.999355 8.948746 7.848947 6.649159 27 C 8.626417 9.519905 9.267741 8.056522 6.988390 28 C 10.012713 10.904179 10.626537 9.394500 8.353493 29 C 10.779939 11.772547 11.621582 10.443291 9.318878 30 C 10.267471 11.363472 11.376515 10.290889 9.073309 31 C 8.911973 10.034651 10.110561 9.076330 7.823785 32 H 7.870880 8.303522 8.027294 7.276889 6.788505 33 H 9.013816 9.972197 10.032681 9.142568 8.093471 34 H 5.029117 5.919987 5.767524 4.660864 3.470306 35 H 6.798028 8.064152 8.383623 7.524475 6.151316 36 H 2.940063 4.261568 5.278894 5.290530 4.290618 37 H 1.085424 2.135492 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173520 8.950670 8.566805 7.304541 6.340146 42 H 11.858488 12.838624 12.658133 11.460019 10.359174 43 H 11.003513 12.152398 12.248222 11.207617 9.956458 44 H 7.008769 8.164225 8.485004 7.726912 6.498087 45 H 5.334788 6.432245 6.740321 6.042843 4.862291 46 H 6.414290 7.393186 7.255120 6.088669 4.861372 47 H 6.810862 7.960168 8.092009 7.109735 5.797924 48 H 7.817832 8.910150 8.888497 7.764005 6.487890 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505315 5.409704 6.183881 6.968703 7.043649 33 H 3.030659 3.512071 3.879359 3.860342 3.416330 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102168 36 H 7.271776 8.289729 9.586771 10.019103 9.199824 37 H 8.272274 9.072997 10.446415 11.099590 10.462158 38 H 9.974976 10.538954 11.924231 12.763898 12.310533 39 H 8.074735 8.095890 9.377888 10.519132 10.509571 40 H 5.839952 6.066697 7.409613 8.421507 8.264744 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978429 4.908929 4.961401 4.031809 45 H 3.453184 4.464926 5.683818 6.108721 5.414066 46 H 3.329984 3.685395 4.785848 5.490953 5.257436 47 H 4.009112 4.748891 5.679453 6.002244 5.433259 48 H 2.665061 3.207687 3.966853 4.283288 3.885555 31 32 33 34 35 31 C 0.000000 32 H 6.360998 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989122 4.939231 0.000000 35 H 2.822375 7.099864 4.712154 3.477652 0.000000 36 H 7.829596 8.735628 8.487387 5.170400 5.219459 37 H 9.082732 8.330972 9.187317 5.557958 6.815587 38 H 10.966902 9.052530 10.808173 6.942229 8.936792 39 H 9.373915 7.330074 9.424427 4.961397 8.060586 40 H 7.073556 6.440778 7.518528 2.702737 5.604247 41 H 3.371261 5.056068 4.098350 3.176402 4.531535 42 H 3.392062 7.725356 4.622344 6.934254 6.071688 43 H 2.137792 7.847876 3.938388 6.552723 4.573021 44 H 2.798017 5.163449 2.683092 3.642086 2.564055 45 H 4.096694 4.614387 3.792527 2.553045 3.056117 46 H 4.259932 7.311397 6.160072 2.614718 3.063811 47 H 4.433113 8.530623 6.745530 3.861262 2.517166 48 H 3.079324 7.764579 5.621797 3.716570 2.482325 36 37 38 39 40 36 H 0.000000 37 H 2.324841 0.000000 38 H 4.726919 2.462429 0.000000 39 H 6.304292 4.964000 4.308053 0.000000 40 H 4.757456 4.302352 4.962821 2.477659 0.000000 41 H 8.185043 8.731396 9.990728 7.242112 5.376614 42 H 11.087237 12.184111 13.834466 11.493607 9.442168 43 H 9.715364 11.115022 13.068773 11.478051 9.187941 44 H 5.965134 7.011295 8.965125 8.253651 6.074894 45 H 4.771751 5.428798 7.244244 6.627694 4.575769 46 H 5.813793 6.860503 8.424265 6.308073 3.967233 47 H 5.432611 7.011643 8.900188 7.514960 5.116660 48 H 6.732035 8.111480 9.907129 8.017536 5.634208 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510633 0.000000 45 H 4.539420 7.164356 6.068057 1.773115 0.000000 46 H 3.523765 6.454822 6.092443 4.758595 4.400916 47 H 4.916920 6.925442 6.014079 4.910573 4.845287 48 H 3.563210 5.188125 4.585721 4.419877 4.745975 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431387571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887301309 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000002 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1104 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2417 616. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000221 -0.000003009 -0.000001896 2 9 -0.000000549 -0.000001630 -0.000000891 3 9 0.000002053 0.000002600 0.000001319 4 8 0.000000652 0.000000681 0.000000469 5 7 -0.000002058 0.000000565 0.000000827 6 7 -0.000002362 0.000001534 0.000001228 7 7 -0.000002728 0.000002077 0.000001943 8 7 0.000000462 -0.000000853 -0.000000659 9 7 0.000000141 0.000002061 0.000001257 10 6 -0.000002692 0.000002400 0.000001878 11 6 -0.000002430 0.000001169 0.000001081 12 6 -0.000001391 -0.000000344 0.000000024 13 6 0.000000075 -0.000000162 -0.000000143 14 6 0.000000749 -0.000001277 -0.000000959 15 6 0.000002325 -0.000001249 -0.000001165 16 6 0.000000414 -0.000001629 -0.000001071 17 6 -0.000000341 -0.000002562 -0.000001498 18 6 0.000000009 -0.000001360 -0.000000926 19 6 0.000000134 0.000001453 0.000000954 20 6 0.000000049 -0.000000663 -0.000000426 21 6 -0.000000667 -0.000001040 -0.000000493 22 6 -0.000000731 -0.000000286 -0.000000094 23 6 0.000000140 0.000000747 0.000000391 24 6 0.000000826 0.000001131 0.000000592 25 6 0.000000769 0.000000460 0.000000164 26 6 0.000000477 0.000000161 0.000000010 27 6 0.000001117 0.000001242 0.000000623 28 6 0.000001569 0.000001519 0.000000653 29 6 0.000001078 0.000000813 0.000000359 30 6 0.000000403 -0.000000267 -0.000000254 31 6 0.000000249 -0.000000581 -0.000000380 32 1 -0.000003031 0.000003065 0.000002457 33 1 -0.000002356 0.000000677 0.000000768 34 1 0.000000564 0.000000490 0.000000160 35 1 0.000000347 -0.000002006 -0.000001320 36 1 -0.000000712 -0.000003109 -0.000001874 37 1 -0.000001290 -0.000001845 -0.000000948 38 1 -0.000001215 -0.000000621 -0.000000178 39 1 0.000001397 0.000001974 0.000001013 40 1 0.000001349 0.000000720 0.000000235 41 1 0.000001465 0.000001820 0.000000901 42 1 0.000001361 0.000001086 0.000000449 43 1 0.000000154 -0.000000872 -0.000000583 44 1 -0.000001835 -0.000001002 -0.000000375 45 1 -0.000001737 -0.000000682 -0.000000125 46 1 0.000002691 -0.000000447 -0.000000744 47 1 0.000002726 -0.000001952 -0.000001691 48 1 0.000002597 -0.000000997 -0.000001063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003109 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 0.000000122 RMS 0.000000027 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 66 DE= -2.55D-11 DEPred=-1.31D-11 R= 1.94D+00 Trust test= 1.94D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00209 0.00289 0.00325 0.00449 0.00743 Eigenvalues --- 0.00869 0.00964 0.01483 0.01593 0.01656 Eigenvalues --- 0.01810 0.01901 0.02047 0.02064 0.02125 Eigenvalues --- 0.02137 0.02157 0.02171 0.02182 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02233 Eigenvalues --- 0.02238 0.02242 0.02283 0.02291 0.02442 Eigenvalues --- 0.02488 0.02564 0.03163 0.03538 0.04687 Eigenvalues --- 0.04782 0.04890 0.05275 0.05487 0.05559 Eigenvalues --- 0.05635 0.06060 0.06387 0.06746 0.07219 Eigenvalues --- 0.07329 0.08466 0.08498 0.09365 0.12783 Eigenvalues --- 0.15175 0.15749 0.15764 0.15918 0.15984 Eigenvalues --- 0.15998 0.16001 0.16003 0.16006 0.16013 Eigenvalues --- 0.16023 0.16113 0.16151 0.16985 0.18581 Eigenvalues --- 0.19366 0.20607 0.21233 0.22019 0.22187 Eigenvalues --- 0.22707 0.22952 0.23441 0.23677 0.23977 Eigenvalues --- 0.24280 0.24718 0.24953 0.24978 0.25027 Eigenvalues --- 0.25186 0.25411 0.25803 0.25949 0.26962 Eigenvalues --- 0.28137 0.29545 0.29862 0.30174 0.30606 Eigenvalues --- 0.31960 0.33569 0.34397 0.34470 0.34594 Eigenvalues --- 0.34623 0.34843 0.34898 0.34990 0.35290 Eigenvalues --- 0.35362 0.35393 0.35417 0.35431 0.35459 Eigenvalues --- 0.35658 0.35914 0.36024 0.36595 0.37135 Eigenvalues --- 0.40965 0.41417 0.42254 0.42312 0.42742 Eigenvalues --- 0.43128 0.43786 0.45376 0.46239 0.46491 Eigenvalues --- 0.46819 0.46968 0.47166 0.47364 0.47769 Eigenvalues --- 0.47922 0.48392 0.49515 0.51959 0.52486 Eigenvalues --- 0.52863 0.54196 0.54749 0.56144 0.59463 Eigenvalues --- 0.64131 0.67615 1.25873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-7.85658355D-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= 2.09274826D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 -0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 -0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 -0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05115 0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 -0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 -0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 -0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 -0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 -0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 -0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 -0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 -0.00001 -0.00001 -1.55339 D15 2.59041 -0.00000 0.00000 -0.00001 -0.00001 2.59039 D16 0.54158 -0.00000 0.00000 -0.00001 -0.00001 0.54156 D17 1.48099 -0.00000 0.00000 -0.00001 -0.00001 1.48098 D18 -0.65841 -0.00000 0.00000 -0.00001 -0.00001 -0.65842 D19 -2.70724 -0.00000 0.00000 -0.00001 -0.00001 -2.70725 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94594 0.00000 0.00000 -0.00001 -0.00001 0.94593 D31 3.06815 -0.00000 0.00000 -0.00001 -0.00001 3.06814 D32 -1.10194 -0.00000 0.00000 -0.00001 -0.00001 -1.10195 D33 3.06661 -0.00000 0.00000 -0.00001 -0.00001 3.06660 D34 -1.09437 -0.00000 0.00000 -0.00001 -0.00001 -1.09438 D35 1.01872 -0.00000 0.00000 -0.00001 -0.00001 1.01871 D36 -1.11841 -0.00000 0.00000 -0.00001 -0.00001 -1.11842 D37 1.00379 -0.00000 0.00000 -0.00001 -0.00001 1.00379 D38 3.11689 -0.00000 0.00000 -0.00001 -0.00001 3.11688 D39 -1.04089 -0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98309 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99983 D63 2.33833 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80525 -0.00000 0.00000 0.00000 0.00000 -0.80525 D65 -1.81010 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00000 0.00000 1.32951 D67 0.27574 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86784 0.00000 0.00000 0.00000 0.00000 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85478 0.00000 0.00000 0.00000 0.00000 2.85479 D74 -0.28467 0.00000 0.00000 0.00000 0.00000 -0.28466 D75 -0.29984 0.00000 0.00000 0.00001 0.00001 -0.29983 D76 2.84390 0.00000 0.00000 0.00001 0.00001 2.84391 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11135 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 0.00000 0.00000 -0.00000 -0.00000 0.03254 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 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=-2.849851D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995287 7.984985 6.706997 2 9 0 -2.013258 10.796960 2.824108 3 9 0 2.464995 9.474904 0.055331 4 8 0 1.049347 8.394187 4.508632 5 7 0 1.082634 11.161252 5.094718 6 7 0 2.109821 10.877144 5.921998 7 7 0 2.698314 12.493199 4.451703 8 7 0 -0.529509 7.361458 6.476905 9 7 0 3.814729 4.262552 11.911970 10 6 0 3.050885 11.702707 5.498330 11 6 0 1.451427 12.117190 4.223886 12 6 0 -0.144339 10.404387 5.144984 13 6 0 -0.083830 9.167764 4.205477 14 6 0 -1.387562 8.322387 4.373125 15 6 0 -1.376799 7.100109 3.447921 16 6 0 -1.519751 7.874609 5.800605 17 6 0 -2.201348 7.297029 8.062446 18 6 0 -0.888213 7.035640 7.764942 19 6 0 3.015744 4.734975 11.210633 20 6 0 0.111600 6.450099 8.664306 21 6 0 -0.089920 6.416678 10.052582 22 6 0 0.857134 5.851883 10.892018 23 6 0 2.034208 5.314812 10.349164 24 6 0 2.251432 5.349835 8.964343 25 6 0 1.294783 5.913946 8.134132 26 6 0 0.063570 9.644276 2.769430 27 6 0 1.204415 9.322825 2.034220 28 6 0 1.351650 9.799481 0.739526 29 6 0 0.395575 10.598718 0.128774 30 6 0 -0.748002 10.925733 0.851694 31 6 0 -0.893007 10.448037 2.145212 32 1 0 4.024825 11.739385 5.967506 33 1 0 0.788569 12.504005 3.463079 34 1 0 0.848971 7.941038 5.352918 35 1 0 -2.242251 8.957269 4.125858 36 1 0 -2.739494 7.104866 8.980144 37 1 0 -0.985604 6.851357 10.484961 38 1 0 0.697370 5.831385 11.965101 39 1 0 3.163191 4.933177 8.548630 40 1 0 1.454076 5.936148 7.061427 41 1 0 1.973099 8.705230 2.482050 42 1 0 0.544965 10.954411 -0.884954 43 1 0 -1.528249 11.547350 0.425290 44 1 0 -0.975340 11.056841 4.874946 45 1 0 -0.275462 10.079374 6.178275 46 1 0 -0.498783 6.482918 3.651678 47 1 0 -2.274110 6.495439 3.601926 48 1 0 -1.346566 7.413059 2.401008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893712 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621614 4.241520 4.796238 0.000000 5 N 5.414569 3.856543 5.490912 2.828649 0.000000 6 N 5.919707 5.157822 6.042368 3.047504 1.349156 7 N 7.604435 5.265473 5.337849 4.418623 2.190427 8 N 2.553779 5.229447 7.393938 2.726429 4.352917 9 N 9.344761 12.619554 13.021915 8.917799 10.076275 10 C 7.199898 5.798050 5.910382 3.991486 2.080886 11 C 6.558523 3.963134 5.038437 3.755463 1.344683 12 C 4.052320 3.005568 5.794577 2.422960 1.442510 13 C 4.016609 2.878394 4.880015 1.405139 2.474952 14 C 2.854046 2.985709 5.900325 2.441730 3.831673 15 C 3.744874 3.802753 5.648778 2.947190 5.025300 16 C 1.735205 4.200383 7.172678 2.922229 4.251201 17 C 1.714895 6.302784 9.520072 4.939673 5.875727 18 C 2.541705 6.310713 8.753977 4.025338 5.294810 19 C 8.183996 11.505317 12.133054 7.885008 9.079557 20 C 3.979910 7.584072 9.423500 4.682785 5.989978 21 C 4.700392 8.668157 10.762219 5.995319 6.961773 22 C 6.075004 9.888585 11.538859 6.873709 7.864410 23 C 6.759513 10.151965 11.111027 6.675651 7.918052 24 C 6.290285 9.249932 9.819995 5.528693 7.079029 25 C 4.972989 7.936202 8.905999 4.399554 6.067723 26 C 5.254930 2.375896 3.627928 2.357818 2.957477 27 C 6.423563 3.626350 2.351210 2.647476 3.572295 28 C 7.602563 4.082040 1.346480 4.033906 4.571049 29 C 7.848730 3.620304 2.356024 4.946770 5.044710 30 C 6.926966 2.346885 3.614200 4.797123 4.627089 31 C 5.594290 1.355584 4.073177 3.684670 3.620969 32 H 7.995270 6.872231 6.520334 4.708729 3.122896 33 H 6.727713 3.342532 4.857839 4.248741 2.133473 34 H 4.076001 4.769018 5.747060 0.978935 3.238988 35 H 2.859140 2.265271 6.244621 3.361279 4.105009 36 H 2.450967 7.214968 10.599814 6.001007 6.794076 37 H 4.426845 8.678280 11.294548 6.499066 7.204688 38 H 6.776531 10.749986 12.579441 7.892450 8.703911 39 H 7.115616 9.692767 9.656649 5.724378 7.419376 40 H 4.911231 7.321528 7.913920 3.566865 5.595322 41 H 6.561539 4.514795 2.592937 2.248800 3.694727 42 H 8.887553 4.508484 2.599922 5.991654 6.007358 43 H 7.369022 2.559814 4.514188 5.767159 5.363706 44 H 4.107664 2.313169 6.129202 3.365007 2.072307 45 H 3.473249 3.845166 6.735423 2.717110 2.046700 46 H 4.221814 4.646446 5.538020 2.604617 5.144906 47 H 3.518566 4.379055 6.626813 3.933539 5.938516 48 H 4.646173 3.474806 4.927616 3.338427 5.215941 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431030 6.391795 0.000000 9 N 9.085113 11.164475 7.616794 0.000000 10 C 1.321610 1.358164 5.711679 9.852621 0.000000 11 C 2.203357 1.322124 5.622916 11.242204 2.086688 12 C 2.430738 3.595059 3.343918 9.959340 3.466979 13 C 3.268108 4.342750 2.936112 9.932265 4.233657 14 C 4.599726 5.839198 2.466887 10.018996 5.691438 15 C 5.704697 6.833706 3.156097 10.326849 6.707643 16 C 4.712085 6.398671 1.304333 8.879888 5.969625 17 C 5.998743 8.002770 2.305024 7.760159 7.319197 18 C 5.209779 7.322956 1.376178 6.856057 6.514257 19 C 8.155770 10.294363 6.471121 1.163372 9.010046 20 C 5.577801 7.807443 2.454857 5.389419 6.800934 21 C 6.465009 8.721708 3.724421 4.831549 7.651665 22 C 7.177992 9.432639 4.867732 3.509080 8.254487 23 C 7.109504 9.313985 5.075016 2.592271 8.085136 24 C 6.310868 8.461162 4.238822 3.509214 7.280890 25 C 5.494647 7.669207 2.858274 4.832110 6.598568 26 C 3.955476 4.229453 4.394129 11.252563 4.539612 27 C 4.283747 4.257608 5.156637 11.401317 4.590572 28 C 5.347354 4.780155 6.511546 12.710146 5.399619 29 C 6.047943 5.251608 7.185709 13.808741 6.091108 30 C 5.820438 5.224377 6.662942 13.694750 6.051980 31 C 4.844091 4.732882 5.331291 12.482490 5.326526 32 H 2.100660 2.150703 6.337799 9.554257 1.081679 33 H 3.230893 2.150493 6.104611 12.184537 3.146808 34 H 3.245660 4.995440 1.870687 8.083819 4.361161 35 H 5.084542 6.084255 3.317759 10.924784 6.118693 36 H 6.862812 8.894417 3.349041 7.722188 8.172616 37 H 6.827096 9.044437 4.066047 5.637504 8.043341 38 H 7.998361 10.238881 5.828091 3.490270 9.046026 39 H 6.583276 8.611321 4.881048 3.490887 7.425866 40 H 5.112899 7.166150 2.511531 5.648129 6.184358 41 H 4.070522 4.330610 4.901800 10.585479 4.386849 42 H 6.984937 5.956902 8.262008 14.806539 6.898253 43 H 6.625597 5.913583 7.425713 14.613675 6.835813 44 H 3.262947 3.967113 4.052271 10.891594 4.125074 45 H 2.528179 4.201302 2.746050 9.134568 3.763259 46 H 5.591814 6.854557 2.958832 9.579605 6.576965 47 H 6.618226 7.837107 3.472625 10.541184 7.685542 48 H 6.028587 6.809862 4.157305 11.270450 6.879830 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325127 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811375 3.913723 2.553596 1.532998 0.000000 16 C 5.414189 2.953198 2.505704 1.501892 2.481009 17 C 7.163188 4.732710 4.781186 3.914677 4.691747 18 C 6.620812 4.331973 4.226438 3.661897 4.345060 19 C 10.283910 8.883718 8.850377 8.888765 9.227566 20 C 7.323141 5.299767 5.225424 4.916014 5.463380 21 C 8.297306 6.323710 6.461977 6.129587 6.763481 22 C 9.169037 7.399773 7.522653 7.323798 7.871665 23 C 9.172296 7.598245 7.554880 7.514457 7.902494 24 C 8.301147 6.773162 6.532751 6.569447 6.830698 25 C 7.334493 5.583022 5.284149 5.209677 5.523124 26 C 3.186988 2.502848 1.520204 2.534761 3.001300 27 C 3.558669 3.558899 2.529422 3.631762 3.688046 28 C 4.185988 4.691689 3.804272 4.784154 4.697493 29 C 4.493387 5.048924 4.347064 5.135735 5.137929 30 C 4.198659 4.366755 3.844404 4.425712 4.665960 31 C 3.550117 3.092093 2.557060 3.118744 3.624876 32 H 3.131345 4.454288 5.157425 6.596352 7.553061 33 H 1.080664 2.847371 3.527428 4.801007 5.821610 34 H 4.367827 2.664205 1.921353 2.471337 3.047988 35 H 4.861890 2.744814 2.170122 1.093028 2.158158 36 H 8.081411 5.685959 5.839995 4.953252 5.697583 37 H 8.536345 6.468935 6.753582 6.299210 7.052294 38 H 10.000318 8.254382 8.482539 8.257732 8.857437 39 H 8.558247 7.242838 6.880251 7.044923 7.164100 40 H 6.801245 5.117895 4.578750 4.582141 4.735619 41 H 3.866213 3.802880 2.723067 3.875149 3.838116 42 H 5.317328 6.094080 5.431388 6.189475 6.109225 43 H 4.861329 5.049463 4.694528 5.099567 5.379330 44 H 2.727162 1.090495 2.193534 2.810515 4.225317 45 H 3.309754 1.091108 2.181671 2.753605 4.188532 46 H 5.989638 4.211118 2.772594 2.166578 1.092407 47 H 6.772779 4.711350 3.507551 2.172200 1.092936 48 H 5.768925 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217350 5.715419 10.201493 6.704822 27 C 4.868682 7.214054 6.515480 10.418053 7.307862 28 C 6.128996 8.515351 7.874787 11.750000 8.692423 29 C 6.577151 8.977099 8.523773 12.808449 9.494578 30 C 5.864868 8.202113 7.933819 12.641158 9.044729 31 C 4.514115 6.830392 6.574636 11.406106 7.713062 32 H 6.760671 7.930229 7.035193 8.807405 7.110739 33 H 5.676591 7.563491 7.156860 11.195657 8.010046 34 H 2.411573 4.130464 3.107317 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611673 2.942314 37 H 4.824474 2.746860 2.727994 4.584371 2.163250 38 H 6.862317 5.077539 4.648187 2.673236 3.408985 39 H 6.175242 5.882385 4.631241 2.673441 3.409786 40 H 3.767088 4.026930 2.681443 4.593204 2.153046 41 H 4.889043 7.109842 6.235671 9.645631 6.838939 42 H 7.644929 10.048614 9.603722 13.823507 10.567166 43 H 6.510231 8.766096 8.639194 13.541785 9.826111 44 H 3.358546 5.079315 4.952750 9.799779 6.063231 45 H 2.559665 3.873059 3.486732 8.044828 4.416085 46 H 2.756277 4.797538 4.168465 8.517335 5.049761 47 H 2.702842 4.532557 4.420772 9.432614 5.596549 48 H 3.435153 5.726778 5.396695 10.188786 6.502495 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386596 0.000000 26 C 7.967763 8.999357 8.948745 7.848943 6.649155 27 C 8.626420 9.519907 9.267740 8.056519 6.988386 28 C 10.012716 10.904181 10.626536 9.394497 8.353490 29 C 10.779941 11.772549 11.621582 10.443288 9.318874 30 C 10.267472 11.363473 11.376514 10.290885 9.073306 31 C 8.911975 10.034652 10.110559 9.076327 7.823782 32 H 7.870844 8.303479 8.027243 7.276834 6.788456 33 H 9.013815 9.972190 10.032661 9.142540 8.093446 34 H 5.029118 5.919988 5.767523 4.660860 3.470302 35 H 6.798029 8.064152 8.383623 7.524474 6.151316 36 H 2.940062 4.261568 5.278895 5.290531 4.290619 37 H 1.085424 2.135492 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173523 8.950672 8.566805 7.304538 6.340142 42 H 11.858490 12.838626 12.658133 11.460016 10.359171 43 H 11.003515 12.152399 12.248220 11.207614 9.956455 44 H 7.008780 8.164234 8.485007 7.726911 6.498086 45 H 5.334794 6.432249 6.740322 6.042840 4.862287 46 H 6.414291 7.393189 7.255125 6.088676 4.861378 47 H 6.810863 7.960169 8.092015 7.109744 5.797932 48 H 7.817833 8.910152 8.888501 7.764010 6.487894 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505334 5.409733 6.183920 6.968742 7.043681 33 H 3.030647 3.512047 3.879336 3.860331 3.416332 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048220 5.009260 5.062525 4.102168 36 H 7.271777 8.289730 9.586772 10.019103 9.199824 37 H 8.272278 9.073002 10.446420 11.099595 10.462162 38 H 9.974979 10.538958 11.924235 12.763902 12.310536 39 H 8.074729 8.095884 9.377883 10.519127 10.509566 40 H 5.839946 6.066690 7.409606 8.421501 8.264738 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740049 3.978425 4.908924 4.961394 4.031802 45 H 3.453183 4.464929 5.683821 6.108721 5.414064 46 H 3.329984 3.685394 4.785846 5.490951 5.257435 47 H 4.009111 4.748889 5.679450 6.002242 5.433257 48 H 2.665061 3.207685 3.966850 4.283285 3.885554 31 32 33 34 35 31 C 0.000000 32 H 6.361020 0.000000 33 H 2.965043 4.162949 0.000000 34 H 4.428195 4.989108 4.939212 0.000000 35 H 2.822376 7.099865 4.712164 3.477652 0.000000 36 H 7.829598 8.735603 8.487399 5.170400 5.219458 37 H 9.082736 8.330944 9.187326 5.557962 6.815587 38 H 10.966904 9.052490 10.808171 6.942231 8.936792 39 H 9.373909 7.330013 9.424389 4.961392 8.060585 40 H 7.073550 6.440728 7.518495 2.702728 5.604247 41 H 3.371261 5.056093 4.098319 3.176403 4.531535 42 H 3.392062 7.725400 4.622334 6.934255 6.071687 43 H 2.137792 7.847908 3.938400 6.552723 4.573021 44 H 2.798011 5.163448 2.683100 3.642087 2.564060 45 H 4.096690 4.614382 3.792531 2.553047 3.056108 46 H 4.259932 7.311398 6.160060 2.614723 3.063811 47 H 4.433113 8.530622 6.745528 3.861265 2.517166 48 H 3.079324 7.764589 5.621791 3.716574 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324838 0.000000 38 H 4.726918 2.462429 0.000000 39 H 6.304294 4.964000 4.308053 0.000000 40 H 4.757458 4.302352 4.962821 2.477659 0.000000 41 H 8.185043 8.731401 9.990732 7.242106 5.376607 42 H 11.087237 12.184116 13.834469 11.493601 9.442162 43 H 9.715365 11.115026 13.068775 11.478046 9.187936 44 H 5.965149 7.011311 8.965135 8.253645 6.074888 45 H 4.771753 5.428807 7.244251 6.627689 4.575761 46 H 5.813790 6.860503 8.424267 6.308081 3.967242 47 H 5.432606 7.011640 8.900188 7.514970 5.116671 48 H 6.732032 8.111480 9.907131 8.017542 5.634214 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466466 5.958042 4.510626 0.000000 45 H 4.539425 7.164356 6.068053 1.773115 0.000000 46 H 3.523763 6.454819 6.092442 4.758599 4.400916 47 H 4.916918 6.925439 6.014078 4.910578 4.845282 48 H 3.563208 5.188122 4.585721 4.419879 4.745972 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326837 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8433094710 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7889008597 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3452. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2390 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3170. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2788 2669. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000214 -0.000003025 -0.000001873 2 9 -0.000000520 -0.000001620 -0.000000985 3 9 0.000002135 0.000002588 0.000001273 4 8 0.000000592 0.000000792 0.000000275 5 7 -0.000001999 0.000000867 0.000000706 6 7 -0.000002155 0.000001333 0.000001363 7 7 -0.000003027 0.000002211 0.000001749 8 7 0.000000393 -0.000000911 -0.000000611 9 7 0.000000147 0.000002044 0.000001278 10 6 -0.000002762 0.000002224 0.000001976 11 6 -0.000002382 0.000001143 0.000001103 12 6 -0.000001469 -0.000000420 0.000000016 13 6 0.000000166 -0.000000185 -0.000000149 14 6 0.000000766 -0.000001333 -0.000000947 15 6 0.000002314 -0.000001121 -0.000001088 16 6 0.000000361 -0.000001641 -0.000001121 17 6 -0.000000366 -0.000002519 -0.000001573 18 6 0.000000045 -0.000001374 -0.000000828 19 6 0.000000114 0.000001488 0.000000881 20 6 0.000000044 -0.000000641 -0.000000404 21 6 -0.000000682 -0.000000996 -0.000000570 22 6 -0.000000574 -0.000000363 -0.000000110 23 6 0.000000051 0.000000765 0.000000499 24 6 0.000000804 0.000001130 0.000000607 25 6 0.000000765 0.000000425 0.000000149 26 6 0.000000519 0.000000142 0.000000034 27 6 0.000001204 0.000001225 0.000000561 28 6 0.000001399 0.000001547 0.000000779 29 6 0.000001137 0.000000811 0.000000314 30 6 0.000000464 -0.000000268 -0.000000242 31 6 0.000000104 -0.000000572 -0.000000404 32 1 -0.000002991 0.000003083 0.000002455 33 1 -0.000002270 0.000000655 0.000000878 34 1 0.000000562 0.000000417 0.000000226 35 1 0.000000350 -0.000002015 -0.000001336 36 1 -0.000000675 -0.000003129 -0.000001851 37 1 -0.000001293 -0.000001828 -0.000000954 38 1 -0.000001211 -0.000000610 -0.000000198 39 1 0.000001383 0.000001967 0.000001024 40 1 0.000001333 0.000000727 0.000000229 41 1 0.000001450 0.000001821 0.000000916 42 1 0.000001351 0.000001080 0.000000471 43 1 0.000000134 -0.000000874 -0.000000575 44 1 -0.000001849 -0.000001045 -0.000000351 45 1 -0.000001703 -0.000000576 -0.000000081 46 1 0.000002725 -0.000000455 -0.000000741 47 1 0.000002731 -0.000001969 -0.000001702 48 1 0.000002603 -0.000000996 -0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003129 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 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= 1.82D-12 DEPred=-2.85D-12 R=-6.38D-01 Trust test=-6.38D-01 RLast= 4.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00233 0.00292 0.00333 0.00461 0.00708 Eigenvalues --- 0.00876 0.00965 0.01481 0.01592 0.01656 Eigenvalues --- 0.01810 0.01901 0.02046 0.02064 0.02125 Eigenvalues --- 0.02137 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02233 Eigenvalues --- 0.02239 0.02242 0.02282 0.02291 0.02439 Eigenvalues --- 0.02489 0.02575 0.03163 0.03538 0.04691 Eigenvalues --- 0.04783 0.04896 0.05274 0.05478 0.05555 Eigenvalues --- 0.05635 0.06056 0.06384 0.06738 0.07215 Eigenvalues --- 0.07317 0.08491 0.08498 0.09365 0.12786 Eigenvalues --- 0.15089 0.15716 0.15753 0.15910 0.15984 Eigenvalues --- 0.15998 0.16001 0.16003 0.16007 0.16013 Eigenvalues --- 0.16023 0.16109 0.16148 0.16989 0.18567 Eigenvalues --- 0.19277 0.20575 0.21181 0.22014 0.22159 Eigenvalues --- 0.22695 0.22951 0.23428 0.23687 0.23978 Eigenvalues --- 0.24283 0.24714 0.24954 0.24976 0.25030 Eigenvalues --- 0.25181 0.25421 0.25807 0.25931 0.27002 Eigenvalues --- 0.28174 0.29581 0.29904 0.30176 0.30608 Eigenvalues --- 0.31864 0.33576 0.34393 0.34469 0.34590 Eigenvalues --- 0.34610 0.34843 0.34884 0.34997 0.35291 Eigenvalues --- 0.35362 0.35392 0.35418 0.35431 0.35458 Eigenvalues --- 0.35657 0.35915 0.36015 0.36613 0.37126 Eigenvalues --- 0.40874 0.41421 0.42272 0.42305 0.42751 Eigenvalues --- 0.43089 0.43772 0.45376 0.46219 0.46492 Eigenvalues --- 0.46810 0.46967 0.47154 0.47364 0.47761 Eigenvalues --- 0.47923 0.48384 0.49539 0.51800 0.52345 Eigenvalues --- 0.52786 0.54222 0.54734 0.56133 0.59434 Eigenvalues --- 0.63913 0.67489 1.25830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.54260228D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32627277D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 -0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05115 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 -0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 -0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 -0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09593 0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55339 0.00000 0.00000 0.00001 0.00001 -1.55337 D15 2.59039 0.00000 0.00000 0.00002 0.00002 2.59041 D16 0.54156 0.00000 0.00000 0.00002 0.00002 0.54158 D17 1.48098 0.00000 0.00000 0.00002 0.00002 1.48100 D18 -0.65842 0.00000 0.00000 0.00002 0.00002 -0.65840 D19 -2.70725 0.00000 0.00000 0.00002 0.00002 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94593 0.00000 0.00000 0.00001 0.00001 0.94595 D31 3.06814 0.00000 0.00000 0.00001 0.00001 3.06815 D32 -1.10195 0.00000 0.00000 0.00001 0.00001 -1.10194 D33 3.06660 -0.00000 0.00000 0.00001 0.00001 3.06661 D34 -1.09438 0.00000 0.00000 0.00001 0.00001 -1.09437 D35 1.01871 0.00000 0.00000 0.00001 0.00001 1.01872 D36 -1.11842 0.00000 0.00000 0.00001 0.00001 -1.11841 D37 1.00379 0.00000 0.00000 0.00001 0.00001 1.00380 D38 3.11688 0.00000 0.00000 0.00001 0.00001 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 -0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 -0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 -0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86784 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00001 -0.00001 2.85477 D74 -0.28466 -0.00000 0.00000 -0.00001 -0.00001 -0.28467 D75 -0.29983 -0.00000 0.00000 -0.00001 -0.00001 -0.29985 D76 2.84391 -0.00000 0.00000 -0.00001 -0.00001 2.84389 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 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 0.000020 0.000004 NO Predicted change in Energy=-6.804527D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995282 7.984995 6.707001 2 9 0 -2.013256 10.796953 2.824106 3 9 0 2.465010 9.474914 0.055343 4 8 0 1.049351 8.394185 4.508636 5 7 0 1.082627 11.161261 5.094711 6 7 0 2.109830 10.877152 5.921971 7 7 0 2.698283 12.493232 4.451686 8 7 0 -0.529509 7.361452 6.476906 9 7 0 3.814719 4.262528 11.911968 10 6 0 3.050879 11.702731 5.498297 11 6 0 1.451396 12.117213 4.223885 12 6 0 -0.144338 10.404384 5.144987 13 6 0 -0.083827 9.167761 4.205480 14 6 0 -1.387558 8.322383 4.373126 15 6 0 -1.376791 7.100104 3.447924 16 6 0 -1.519749 7.874607 5.800607 17 6 0 -2.201345 7.297039 8.062451 18 6 0 -0.888213 7.035640 7.764945 19 6 0 3.015735 4.734956 11.210632 20 6 0 0.111599 6.450095 8.664309 21 6 0 -0.089912 6.416694 10.052586 22 6 0 0.857141 5.851893 10.892021 23 6 0 2.034201 5.314798 10.349165 24 6 0 2.251416 5.349802 8.964341 25 6 0 1.294770 5.913918 8.134131 26 6 0 0.063575 9.644275 2.769434 27 6 0 1.204424 9.322828 2.034227 28 6 0 1.351662 9.799486 0.739535 29 6 0 0.395586 10.598721 0.128779 30 6 0 -0.747994 10.925731 0.851696 31 6 0 -0.893003 10.448033 2.145214 32 1 0 4.024826 11.739413 5.967456 33 1 0 0.788521 12.504031 3.463093 34 1 0 0.848974 7.941033 5.352920 35 1 0 -2.242248 8.957263 4.125856 36 1 0 -2.739489 7.104881 8.980151 37 1 0 -0.985585 6.851392 10.484967 38 1 0 0.697385 5.831410 11.965106 39 1 0 3.163165 4.933125 8.548626 40 1 0 1.454055 5.936106 7.061425 41 1 0 1.973108 8.705235 2.482059 42 1 0 0.544978 10.954416 -0.884947 43 1 0 -1.528242 11.547346 0.425290 44 1 0 -0.975347 11.056831 4.874954 45 1 0 -0.275452 10.079371 6.178280 46 1 0 -0.498775 6.482914 3.651684 47 1 0 -2.274101 6.495433 3.601927 48 1 0 -1.346555 7.413053 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893706 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621613 4.241520 4.796237 0.000000 5 N 5.414563 3.856535 5.490900 2.828658 0.000000 6 N 5.919715 5.157813 6.042329 3.047501 1.349156 7 N 7.604428 5.265451 5.337836 4.418643 2.190427 8 N 2.553779 5.229448 7.393940 2.726430 4.352930 9 N 9.344761 12.619557 13.021914 8.917801 10.076301 10 C 7.199902 5.798034 5.910343 3.991494 2.080886 11 C 6.558509 3.963115 5.038443 3.755485 1.344683 12 C 4.052310 3.005570 5.794574 2.422960 1.442510 13 C 4.016605 2.878395 4.880015 1.405139 2.474953 14 C 2.854046 2.985709 5.900327 2.441730 3.831675 15 C 3.744881 3.802753 5.648784 2.947188 5.025300 16 C 1.735205 4.200382 7.172680 2.922229 4.251205 17 C 1.714895 6.302780 9.520073 4.939671 5.875727 18 C 2.541705 6.310712 8.753977 4.025338 5.294818 19 C 8.183995 11.505320 12.133053 7.885010 9.079581 20 C 3.979910 7.584072 9.423501 4.682785 5.989992 21 C 4.700392 8.668151 10.762212 5.995313 6.961774 22 C 6.075005 9.888582 11.538853 6.873704 7.864416 23 C 6.759513 10.151967 11.111027 6.675652 7.918074 24 C 6.290284 9.249939 9.820001 5.528701 7.079065 25 C 4.972987 7.936209 8.906007 4.399564 6.067757 26 C 5.254927 2.375896 3.627928 2.357817 2.957470 27 C 6.423562 3.626350 2.351210 2.647475 3.572287 28 C 7.602563 4.082040 1.346480 4.033905 4.571037 29 C 7.848729 3.620304 2.356024 4.946770 5.044696 30 C 6.926964 2.346885 3.614200 4.797122 4.627075 31 C 5.594287 1.355584 4.073177 3.684670 3.620959 32 H 7.995280 6.872214 6.520281 4.708733 3.122896 33 H 6.727689 3.342511 4.857873 4.248768 2.133473 34 H 4.076000 4.769019 5.747059 0.978935 3.239002 35 H 2.859139 2.265270 6.244623 3.361279 4.105007 36 H 2.450968 7.214964 10.599815 6.001005 6.794073 37 H 4.426846 8.678269 11.294535 6.499054 7.204674 38 H 6.776532 10.749980 12.579430 7.892441 8.703909 39 H 7.115615 9.692778 9.656662 5.724392 7.419424 40 H 4.911228 7.321540 7.913936 3.566885 5.595370 41 H 6.561539 4.514795 2.592937 2.248799 3.694722 42 H 8.887552 4.508484 2.599922 5.991654 6.007343 43 H 7.369019 2.559813 4.514188 5.767159 5.363692 44 H 4.107641 2.313174 6.129206 3.365007 2.072306 45 H 3.473246 3.845175 6.735418 2.717106 2.046701 46 H 4.221820 4.646447 5.538028 2.604614 5.144909 47 H 3.518577 4.379054 6.626819 3.933537 5.938517 48 H 4.646179 3.474806 4.927622 3.338423 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431051 6.391817 0.000000 9 N 9.085151 11.164530 7.616793 0.000000 10 C 1.321610 1.358164 5.711704 9.852677 0.000000 11 C 2.203357 1.322123 5.622931 11.242242 2.086688 12 C 2.430738 3.595058 3.343920 9.959345 3.466979 13 C 3.268102 4.342754 2.936114 9.932267 4.233654 14 C 4.599728 5.839199 2.466886 10.018994 5.691440 15 C 5.704693 6.833710 3.156093 10.326841 6.707642 16 C 4.712097 6.398678 1.304333 8.879887 5.969637 17 C 5.998758 8.002774 2.305024 7.760158 7.319212 18 C 5.209801 7.322973 1.376178 6.856057 6.514282 19 C 8.155807 10.294415 6.471120 1.163372 9.010100 20 C 5.577830 7.807473 2.454856 5.389419 6.800969 21 C 6.465024 8.721722 3.724419 4.831549 7.651687 22 C 7.178013 9.432662 4.867731 3.509080 8.254517 23 C 7.109539 9.314031 5.075016 2.592271 8.085186 24 C 6.310917 8.461226 4.238822 3.509214 7.280956 25 C 5.494694 7.669264 2.858275 4.832110 6.598628 26 C 3.955456 4.229445 4.394130 11.252564 4.539594 27 C 4.283717 4.257602 5.156638 11.401317 4.590546 28 C 5.347320 4.780138 6.511547 12.710146 5.399583 29 C 6.047910 5.251581 7.185710 13.808741 6.091070 30 C 5.820413 5.224348 6.662943 13.694752 6.051947 31 C 4.844073 4.732862 5.331292 12.482492 5.326503 32 H 2.100660 2.150703 6.337827 9.554327 1.081679 33 H 3.230893 2.150493 6.104621 12.184569 3.146808 34 H 3.245670 4.995466 1.870688 8.083820 4.361180 35 H 5.084544 6.084249 3.317759 10.924785 6.118691 36 H 6.862827 8.894419 3.349041 7.722186 8.172631 37 H 6.827099 9.044431 4.066044 5.637505 8.043346 38 H 7.998375 10.238893 5.828089 3.490270 9.046047 39 H 6.583335 8.611403 4.881049 3.490887 7.425947 40 H 5.112958 7.166223 2.511533 5.648129 6.184431 41 H 4.070493 4.330615 4.901801 10.585479 4.386828 42 H 6.984902 5.956872 8.262009 14.806539 6.898211 43 H 6.625573 5.913549 7.425714 14.613677 6.835780 44 H 3.262950 3.967109 4.052265 10.891595 4.125074 45 H 2.528185 4.201303 2.746054 9.134569 3.763263 46 H 5.591811 6.854568 2.958827 9.579595 6.576968 47 H 6.618227 7.837109 3.472621 10.541175 7.685544 48 H 6.028577 6.809860 4.157301 11.270442 6.879821 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325134 1.554211 0.000000 14 C 4.741589 2.544817 1.562845 0.000000 15 C 5.811380 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953196 2.505704 1.501892 2.481009 17 C 7.163183 4.732702 4.781183 3.914677 4.691751 18 C 6.620820 4.331970 4.226437 3.661897 4.345059 19 C 10.283945 8.883723 8.850379 8.888764 9.227559 20 C 7.323158 5.299767 5.225424 4.916013 5.463377 21 C 8.297307 6.323699 6.461970 6.129584 6.763481 22 C 9.169047 7.399766 7.522648 7.323796 7.871662 23 C 9.172326 7.598249 7.554881 7.514456 7.902487 24 C 8.301194 6.773176 6.532759 6.569447 6.830688 25 C 7.334536 5.583036 5.284157 5.209678 5.523115 26 C 3.186989 2.502847 1.520204 2.534762 3.001301 27 C 3.558677 3.558897 2.529422 3.631764 3.688050 28 C 4.185989 4.691687 3.804271 4.784156 4.697498 29 C 4.493378 5.048923 4.347065 5.135737 5.137933 30 C 4.198643 4.366755 3.844404 4.425712 4.665962 31 C 3.550104 3.092093 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157420 6.596354 7.553059 33 H 1.080664 2.847369 3.527440 4.801007 5.821618 34 H 4.367850 2.664208 1.921353 2.471336 3.047983 35 H 4.861882 2.744816 2.170122 1.093028 2.158158 36 H 8.081402 5.685949 5.839992 4.953252 5.697588 37 H 8.536328 6.468913 6.753569 6.299206 7.052296 38 H 10.000318 8.254369 8.482530 8.257729 8.857436 39 H 8.558310 7.242860 6.880263 7.044924 7.164088 40 H 6.801304 5.117920 4.578766 4.582143 4.735606 41 H 3.866230 3.802877 2.723067 3.875151 3.838120 42 H 5.317317 6.094079 5.431388 6.189477 6.109230 43 H 4.861307 5.049464 4.694528 5.099567 5.379332 44 H 2.727156 1.090495 2.193534 2.810508 4.225312 45 H 3.309752 1.091108 2.181672 2.753610 4.188535 46 H 5.989650 4.211117 2.772593 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768927 4.233532 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716914 3.032127 2.500736 3.716767 1.403224 22 C 5.971891 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942896 3.760036 2.451131 2.424764 25 C 4.148632 3.760449 2.481928 3.717060 1.403020 26 C 3.850539 6.217348 5.715418 10.201494 6.704822 27 C 4.868684 7.214053 6.515480 10.418053 7.307862 28 C 6.128998 8.515351 7.874787 11.750000 8.692423 29 C 6.577152 8.977098 8.523773 12.808450 9.494578 30 C 5.864868 8.202110 7.933818 12.641159 9.044729 31 C 4.514115 6.830389 6.574635 11.406108 7.713062 32 H 6.760687 7.930252 7.035225 8.807473 7.110784 33 H 5.676588 7.563476 7.156861 11.195686 8.010057 34 H 2.411573 4.130464 3.107316 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824472 2.746863 2.727993 4.584371 2.163250 38 H 6.862316 5.077540 4.648186 2.673236 3.408985 39 H 6.175242 5.882383 4.631241 2.673440 3.409786 40 H 3.767089 4.026926 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645630 6.838939 42 H 7.644930 10.048613 9.603722 13.823507 10.567167 43 H 6.510231 8.766094 8.639193 13.541787 9.826111 44 H 3.358535 5.079296 4.952738 9.799778 6.063223 45 H 2.559668 3.873053 3.486729 8.044828 4.416084 46 H 2.756278 4.797542 4.168463 8.517326 5.049756 47 H 2.702843 4.532564 4.420773 9.432606 5.596546 48 H 3.435154 5.726782 5.396694 10.188779 6.502492 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967757 8.999352 8.948746 7.848951 6.649163 27 C 8.626413 9.519901 9.267741 8.056526 6.988394 28 C 10.012709 10.904175 10.626536 9.394504 8.353498 29 C 10.779935 11.772544 11.621582 10.443295 9.318882 30 C 10.267466 11.363469 11.376515 10.290892 9.073313 31 C 8.911969 10.034647 10.110560 9.076334 7.823789 32 H 7.870876 8.303521 8.027305 7.276911 6.788525 33 H 9.013808 9.972192 10.032685 9.142581 8.093483 34 H 5.029113 5.919984 5.767524 4.660867 3.470311 35 H 6.798027 8.064151 8.383623 7.524476 6.151317 36 H 2.940064 4.261569 5.278893 5.290528 4.290616 37 H 1.085424 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173516 8.950666 8.566805 7.304545 6.340151 42 H 11.858484 12.838620 12.658133 11.460022 10.359178 43 H 11.003509 12.152394 12.248222 11.207621 9.956461 44 H 7.008762 8.164220 8.485004 7.726918 6.498093 45 H 5.334781 6.432239 6.740322 6.042850 4.862298 46 H 6.414289 7.393185 7.255116 6.088663 4.861367 47 H 6.810866 7.960170 8.092008 7.109730 5.797919 48 H 7.817832 8.910149 8.888495 7.764001 6.487886 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505312 5.409699 6.183874 6.968695 7.043642 33 H 3.030663 3.512077 3.879364 3.860344 3.416330 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102168 36 H 7.271774 8.289729 9.586771 10.019102 9.199822 37 H 8.272266 9.072990 10.446408 11.099582 10.462151 38 H 9.974970 10.538948 11.924225 12.763892 12.310528 39 H 8.074742 8.095898 9.377896 10.519139 10.509578 40 H 5.839960 6.066706 7.409621 8.421515 8.264751 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978429 4.908929 4.961401 4.031809 45 H 3.453184 4.464925 5.683817 6.108721 5.414066 46 H 3.329986 3.685399 4.785852 5.490956 5.257439 47 H 4.009112 4.748893 5.679455 6.002246 5.433260 48 H 2.665062 3.207689 3.966855 4.283290 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.360994 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989126 4.939236 0.000000 35 H 2.822375 7.099864 4.712153 3.477652 0.000000 36 H 7.829594 8.735627 8.487379 5.170398 5.219459 37 H 9.082724 8.330959 9.187301 5.557952 6.815584 38 H 10.966896 9.052522 10.808163 6.942224 8.936791 39 H 9.373921 7.330106 9.424447 4.961404 8.060588 40 H 7.073563 6.440808 7.518549 2.702747 5.604249 41 H 3.371261 5.056063 4.098357 3.176402 4.531536 42 H 3.392062 7.725348 4.622346 6.934254 6.071688 43 H 2.137792 7.847870 3.938386 6.552724 4.573021 44 H 2.798017 5.163449 2.683089 3.642087 2.564054 45 H 4.096694 4.614388 3.792526 2.553046 3.056118 46 H 4.259934 7.311399 6.160077 2.614717 3.063811 47 H 4.433113 8.530624 6.745531 3.861261 2.517166 48 H 3.079326 7.764577 5.621800 3.716569 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726921 2.462430 0.000000 39 H 6.304289 4.964000 4.308053 0.000000 40 H 4.757453 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731388 9.990722 7.242120 5.376624 42 H 11.087236 12.184103 13.834459 11.493614 9.442176 43 H 9.715362 11.115015 13.068767 11.478058 9.187948 44 H 5.965128 7.011281 8.965116 8.253661 6.074905 45 H 4.771746 5.428784 7.244235 6.627706 4.575783 46 H 5.813795 6.860504 8.424265 6.308066 3.967225 47 H 5.432616 7.011649 8.900192 7.514952 5.116651 48 H 6.732037 8.111480 9.907128 8.017531 5.634203 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958048 4.510633 0.000000 45 H 4.539419 7.164355 6.068057 1.773115 0.000000 46 H 3.523768 6.454825 6.092445 4.758595 4.400916 47 H 4.916922 6.925444 6.014079 4.910572 4.845287 48 H 3.563211 5.188128 4.585723 4.419877 4.745975 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431787302 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887700987 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000007 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1096 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 355. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 2788 2669. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000254 -0.000003002 -0.000001877 2 9 -0.000000501 -0.000001628 -0.000000920 3 9 0.000002108 0.000002579 0.000001284 4 8 0.000000660 0.000000697 0.000000455 5 7 -0.000002048 0.000000632 0.000000843 6 7 -0.000002361 0.000001555 0.000001218 7 7 -0.000002732 0.000002201 0.000001818 8 7 0.000000417 -0.000000829 -0.000000678 9 7 0.000000185 0.000002032 0.000001301 10 6 -0.000002733 0.000002272 0.000001970 11 6 -0.000002456 0.000001028 0.000001140 12 6 -0.000001369 -0.000000312 -0.000000001 13 6 0.000000023 -0.000000160 -0.000000155 14 6 0.000000790 -0.000001266 -0.000000976 15 6 0.000002291 -0.000001216 -0.000001155 16 6 0.000000466 -0.000001687 -0.000001041 17 6 -0.000000337 -0.000002558 -0.000001520 18 6 0.000000033 -0.000001369 -0.000000911 19 6 -0.000000059 0.000001574 0.000000770 20 6 0.000000033 -0.000000646 -0.000000475 21 6 -0.000000660 -0.000001057 -0.000000445 22 6 -0.000000618 -0.000000350 -0.000000135 23 6 0.000000211 0.000000700 0.000000477 24 6 0.000000804 0.000001139 0.000000714 25 6 0.000000810 0.000000449 0.000000162 26 6 0.000000501 0.000000141 -0.000000004 27 6 0.000001122 0.000001232 0.000000637 28 6 0.000001487 0.000001540 0.000000701 29 6 0.000001116 0.000000808 0.000000318 30 6 0.000000399 -0.000000263 -0.000000216 31 6 0.000000190 -0.000000591 -0.000000376 32 1 -0.000003008 0.000003086 0.000002456 33 1 -0.000002326 0.000000690 0.000000776 34 1 0.000000560 0.000000486 0.000000163 35 1 0.000000352 -0.000002004 -0.000001323 36 1 -0.000000727 -0.000003115 -0.000001864 37 1 -0.000001304 -0.000001855 -0.000000946 38 1 -0.000001237 -0.000000620 -0.000000207 39 1 0.000001380 0.000002000 0.000001003 40 1 0.000001352 0.000000732 0.000000235 41 1 0.000001458 0.000001825 0.000000898 42 1 0.000001356 0.000001085 0.000000449 43 1 0.000000147 -0.000000870 -0.000000582 44 1 -0.000001848 -0.000001021 -0.000000341 45 1 -0.000001715 -0.000000662 -0.000000147 46 1 0.000002709 -0.000000448 -0.000000739 47 1 0.000002732 -0.000001957 -0.000001694 48 1 0.000002599 -0.000001001 -0.000001061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003115 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 0.000000034 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= -1.73D-11 DEPred=-6.80D-12 R= 2.54D+00 Trust test= 2.54D+00 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00204 0.00284 0.00324 0.00445 0.00772 Eigenvalues --- 0.00868 0.00964 0.01477 0.01595 0.01656 Eigenvalues --- 0.01810 0.01900 0.02047 0.02064 0.02125 Eigenvalues --- 0.02137 0.02157 0.02170 0.02182 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02233 Eigenvalues --- 0.02238 0.02242 0.02282 0.02291 0.02444 Eigenvalues --- 0.02488 0.02558 0.03163 0.03538 0.04687 Eigenvalues --- 0.04784 0.04893 0.05278 0.05492 0.05560 Eigenvalues --- 0.05635 0.06066 0.06372 0.06751 0.07226 Eigenvalues --- 0.07348 0.08474 0.08507 0.09365 0.12802 Eigenvalues --- 0.15226 0.15741 0.15782 0.15916 0.15984 Eigenvalues --- 0.15998 0.16001 0.16003 0.16008 0.16015 Eigenvalues --- 0.16024 0.16105 0.16155 0.17027 0.18588 Eigenvalues --- 0.19402 0.20563 0.21227 0.22019 0.22163 Eigenvalues --- 0.22686 0.22954 0.23440 0.23681 0.23980 Eigenvalues --- 0.24283 0.24715 0.24951 0.24978 0.25029 Eigenvalues --- 0.25185 0.25422 0.25802 0.25927 0.27047 Eigenvalues --- 0.28194 0.29560 0.29880 0.30176 0.30629 Eigenvalues --- 0.31930 0.33574 0.34398 0.34468 0.34594 Eigenvalues --- 0.34620 0.34848 0.34897 0.34994 0.35292 Eigenvalues --- 0.35362 0.35393 0.35427 0.35431 0.35459 Eigenvalues --- 0.35657 0.35914 0.36023 0.36612 0.37148 Eigenvalues --- 0.40714 0.41414 0.42293 0.42365 0.42785 Eigenvalues --- 0.43056 0.43799 0.45376 0.46331 0.46541 Eigenvalues --- 0.46828 0.47044 0.47153 0.47417 0.47773 Eigenvalues --- 0.47930 0.48416 0.49544 0.51939 0.52396 Eigenvalues --- 0.52849 0.54221 0.54765 0.56160 0.59515 Eigenvalues --- 0.64159 0.67581 1.25810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.29030541D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03613883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 -0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 -0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 -0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05115 0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 -0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 -0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 -0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 -0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11266 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 -0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 -0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 -0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 -0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00001 -0.00001 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82475 D7 -2.93201 -0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 -0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09593 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55337 -0.00000 0.00000 -0.00002 -0.00002 -1.55340 D15 2.59041 -0.00000 0.00000 -0.00003 -0.00003 2.59038 D16 0.54158 -0.00000 0.00000 -0.00003 -0.00003 0.54155 D17 1.48100 -0.00000 0.00000 -0.00002 -0.00002 1.48098 D18 -0.65840 -0.00000 0.00000 -0.00003 -0.00003 -0.65843 D19 -2.70723 -0.00000 0.00000 -0.00003 -0.00003 -2.70726 D20 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00001 0.00001 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00002 -0.00002 0.94593 D31 3.06815 -0.00000 0.00000 -0.00002 -0.00002 3.06814 D32 -1.10194 -0.00000 0.00000 -0.00002 -0.00002 -1.10196 D33 3.06661 -0.00000 0.00000 -0.00001 -0.00001 3.06659 D34 -1.09437 -0.00000 0.00000 -0.00001 -0.00001 -1.09439 D35 1.01872 -0.00000 0.00000 -0.00001 -0.00001 1.01871 D36 -1.11841 -0.00000 0.00000 -0.00001 -0.00001 -1.11842 D37 1.00380 -0.00000 0.00000 -0.00001 -0.00001 1.00378 D38 3.11689 -0.00000 0.00000 -0.00001 -0.00001 3.11688 D39 -1.04089 -0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00001 0.00001 -0.03433 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 0.00000 0.00000 0.00001 0.00001 2.04067 D51 -1.06194 -0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00001 0.00001 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 -0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 -0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00002 0.00002 2.33834 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00002 0.00002 -1.81009 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00002 0.00002 0.27575 D68 -2.86784 -0.00000 0.00000 0.00001 0.00001 -2.86783 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00002 0.00002 2.85480 D74 -0.28467 0.00000 0.00000 0.00002 0.00002 -0.28465 D75 -0.29985 0.00000 0.00000 0.00002 0.00002 -0.29982 D76 2.84389 0.00000 0.00000 0.00002 0.00002 2.84392 D77 3.13309 -0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02811 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03254 D103 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.279981D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995289 7.984981 6.706996 2 9 0 -2.013257 10.796966 2.824109 3 9 0 2.464985 9.474894 0.055324 4 8 0 1.049346 8.394189 4.508631 5 7 0 1.082639 11.161250 5.094720 6 7 0 2.109819 10.877143 5.922009 7 7 0 2.698328 12.493187 4.451707 8 7 0 -0.529509 7.361462 6.476906 9 7 0 3.814731 4.262560 11.911972 10 6 0 3.050889 11.702700 5.498341 11 6 0 1.451441 12.117180 4.223884 12 6 0 -0.144337 10.404389 5.144983 13 6 0 -0.083831 9.167766 4.205476 14 6 0 -1.387563 8.322390 4.373125 15 6 0 -1.376802 7.100112 3.447921 16 6 0 -1.519751 7.874611 5.800605 17 6 0 -2.201350 7.297024 8.062444 18 6 0 -0.888213 7.035640 7.764942 19 6 0 3.015746 4.734982 11.210634 20 6 0 0.111601 6.450100 8.664306 21 6 0 -0.089927 6.416665 10.052581 22 6 0 0.857128 5.851872 10.892017 23 6 0 2.034210 5.314817 10.349165 24 6 0 2.251441 5.349854 8.964346 25 6 0 1.294792 5.913963 8.134134 26 6 0 0.063568 9.644278 2.769429 27 6 0 1.204410 9.322822 2.034216 28 6 0 1.351643 9.799476 0.739521 29 6 0 0.395569 10.598715 0.128770 30 6 0 -0.748006 10.925734 0.851693 31 6 0 -0.893009 10.448040 2.145212 32 1 0 4.024825 11.739378 5.967524 33 1 0 0.788590 12.503993 3.463070 34 1 0 0.848970 7.941041 5.352917 35 1 0 -2.242252 8.957273 4.125859 36 1 0 -2.739496 7.104858 8.980141 37 1 0 -0.985618 6.851331 10.484959 38 1 0 0.697358 5.831362 11.965098 39 1 0 3.163207 4.933209 8.548634 40 1 0 1.454091 5.936175 7.061430 41 1 0 1.973093 8.705225 2.482045 42 1 0 0.544957 10.954406 -0.884958 43 1 0 -1.528252 11.547353 0.425290 44 1 0 -0.975336 11.056847 4.874947 45 1 0 -0.275461 10.079376 6.178274 46 1 0 -0.498787 6.482921 3.651677 47 1 0 -2.274113 6.495443 3.601927 48 1 0 -1.346570 7.413062 2.401008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893715 0.000000 3 F 8.733794 5.428508 0.000000 4 O 4.621615 4.241520 4.796238 0.000000 5 N 5.414573 3.856546 5.490918 2.828645 0.000000 6 N 5.919706 5.157826 6.042386 3.047507 1.349156 7 N 7.604440 5.265479 5.337858 4.418616 2.190427 8 N 2.553779 5.229447 7.393937 2.726429 4.352912 9 N 9.344761 12.619554 13.021918 8.917801 10.076267 10 C 7.199899 5.798055 5.910401 3.991485 2.080886 11 C 6.558530 3.963139 5.038436 3.755453 1.344683 12 C 4.052326 3.005567 5.794580 2.422959 1.442509 13 C 4.016611 2.878394 4.880016 1.405139 2.474951 14 C 2.854046 2.985711 5.900322 2.441730 3.831673 15 C 3.744871 3.802755 5.648772 2.947191 5.025299 16 C 1.735204 4.200385 7.172676 2.922229 4.251200 17 C 1.714895 6.302787 9.520072 4.939674 5.875730 18 C 2.541705 6.310715 8.753976 4.025339 5.294809 19 C 8.183996 11.505317 12.133056 7.885009 9.079550 20 C 3.979910 7.584073 9.423501 4.682786 5.989974 21 C 4.700391 8.668162 10.762225 5.995325 6.961780 22 C 6.075004 9.888589 11.538865 6.873714 7.864414 23 C 6.759514 10.151966 11.111029 6.675652 7.918046 24 C 6.290286 9.249929 9.819991 5.528689 7.079013 25 C 4.972990 7.936199 8.905995 4.399549 6.067706 26 C 5.254931 2.375896 3.627928 2.357818 2.957480 27 C 6.423562 3.626350 2.351210 2.647476 3.572300 28 C 7.602562 4.082040 1.346480 4.033906 4.571055 29 C 7.848730 3.620304 2.356024 4.946771 5.044717 30 C 6.926968 2.346885 3.614200 4.797123 4.627095 31 C 5.594292 1.355584 4.073177 3.684670 3.620973 32 H 7.995268 6.872237 6.520360 4.708730 3.122896 33 H 6.727723 3.342538 4.857826 4.248727 2.133473 34 H 4.076001 4.769017 5.747060 0.978935 3.238983 35 H 2.859140 2.265273 6.244619 3.361279 4.105010 36 H 2.450966 7.214971 10.599814 6.001009 6.794080 37 H 4.426844 8.678289 11.294557 6.499076 7.204704 38 H 6.776530 10.749992 12.579450 7.892458 8.703921 39 H 7.115617 9.692760 9.656642 5.724370 7.419351 40 H 4.911233 7.321522 7.913910 3.566852 5.595295 41 H 6.561538 4.514795 2.592937 2.248800 3.694731 42 H 8.887552 4.508484 2.599922 5.991654 6.007365 43 H 7.369024 2.559814 4.514188 5.767159 5.363712 44 H 4.107672 2.313169 6.129204 3.365007 2.072308 45 H 3.473254 3.845165 6.735426 2.717109 2.046699 46 H 4.221810 4.646448 5.538014 2.604617 5.144904 47 H 3.518560 4.379058 6.626807 3.933539 5.938515 48 H 4.646169 3.474808 4.927610 3.338427 5.215942 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431024 6.391788 0.000000 9 N 9.085102 11.164457 7.616794 0.000000 10 C 1.321610 1.358164 5.711671 9.852603 0.000000 11 C 2.203357 1.322124 5.622911 11.242192 2.086688 12 C 2.430737 3.595059 3.343917 9.959338 3.466979 13 C 3.268112 4.342748 2.936112 9.932266 4.233658 14 C 4.599726 5.839197 2.466887 10.018997 5.691438 15 C 5.704699 6.833705 3.156099 10.326852 6.707644 16 C 4.712082 6.398668 1.304333 8.879888 5.969622 17 C 5.998740 8.002772 2.305024 7.760159 7.319195 18 C 5.209774 7.322951 1.376178 6.856057 6.514250 19 C 8.155759 10.294347 6.471121 1.163372 9.010029 20 C 5.577793 7.807435 2.454857 5.389419 6.800923 21 C 6.465011 8.721712 3.724423 4.831548 7.651666 22 C 7.177992 9.432638 4.867733 3.509079 8.254485 23 C 7.109493 9.313970 5.075017 2.592271 8.085121 24 C 6.310847 8.461135 4.238821 3.509214 7.280862 25 C 5.494626 7.669182 2.858273 4.832110 6.598542 26 C 3.955485 4.229456 4.394129 11.252564 4.539620 27 C 4.283761 4.257612 5.156636 11.401319 4.590585 28 C 5.347371 4.780164 6.511545 12.710149 5.399636 29 C 6.047957 5.251620 7.185708 13.808742 6.091125 30 C 5.820449 5.224388 6.662942 13.694752 6.051993 31 C 4.844099 4.732890 5.331291 12.482491 5.326535 32 H 2.100660 2.150703 6.337789 9.554235 1.081679 33 H 3.230893 2.150493 6.104606 12.184527 3.146808 34 H 3.245658 4.995431 1.870686 8.083821 4.361155 35 H 5.084543 6.084258 3.317759 10.924785 6.118694 36 H 6.862810 8.894421 3.349041 7.722188 8.172615 37 H 6.827108 9.044452 4.066050 5.637503 8.043353 38 H 7.998367 10.238888 5.828093 3.490269 9.046030 39 H 6.583246 8.611282 4.881046 3.490888 7.425828 40 H 5.112868 7.166113 2.511529 5.648129 6.184321 41 H 4.070537 4.330610 4.901799 10.585482 4.386861 42 H 6.984952 5.956916 8.262007 14.806541 6.898272 43 H 6.625606 5.913596 7.425714 14.613676 6.835826 44 H 3.262945 3.967116 4.052271 10.891593 4.125073 45 H 2.528174 4.201302 2.746047 9.134566 3.763256 46 H 5.591817 6.854552 2.958834 9.579609 6.576965 47 H 6.618227 7.837105 3.472626 10.541187 7.685542 48 H 6.028592 6.809863 4.157306 11.270454 6.879834 11 12 13 14 15 11 C 0.000000 12 C 2.515668 0.000000 13 C 3.325123 1.554211 0.000000 14 C 4.741587 2.544817 1.562845 0.000000 15 C 5.811372 3.913724 2.553596 1.532998 0.000000 16 C 5.414188 2.953199 2.505704 1.501892 2.481009 17 C 7.163192 4.732715 4.781188 3.914677 4.691745 18 C 6.620810 4.331975 4.226439 3.661898 4.345059 19 C 10.283899 8.883716 8.850378 8.888766 9.227569 20 C 7.323136 5.299768 5.225425 4.916014 5.463381 21 C 8.297312 6.323718 6.461983 6.129589 6.763481 22 C 9.169040 7.399780 7.522658 7.323800 7.871665 23 C 9.172286 7.598244 7.554881 7.514458 7.902496 24 C 8.301125 6.773153 6.532747 6.569447 6.830702 25 C 7.334473 5.583013 5.284144 5.209677 5.523129 26 C 3.186986 2.502849 1.520204 2.534760 3.001299 27 C 3.558666 3.558901 2.529422 3.631760 3.688042 28 C 4.185989 4.691692 3.804272 4.784152 4.697489 29 C 4.493391 5.048926 4.347065 5.135734 5.137926 30 C 4.198665 4.366756 3.844404 4.425711 4.665958 31 C 3.550120 3.092094 2.557060 3.118745 3.624876 32 H 3.131345 4.454288 5.157428 6.596352 7.553063 33 H 1.080664 2.847371 3.527421 4.801005 5.821605 34 H 4.367817 2.664204 1.921352 2.471336 3.047988 35 H 4.861892 2.744815 2.170121 1.093028 2.158158 36 H 8.081417 5.685964 5.839998 4.953252 5.697580 37 H 8.536362 6.468950 6.753591 6.299213 7.052292 38 H 10.000327 8.254392 8.482546 8.257734 8.857436 39 H 8.558215 7.242824 6.880243 7.044922 7.164106 40 H 6.801213 5.117878 4.578740 4.582140 4.735626 41 H 3.866208 3.802882 2.723067 3.875146 3.838112 42 H 5.317333 6.094082 5.431388 6.189474 6.109221 43 H 4.861336 5.049465 4.694528 5.099567 5.379329 44 H 2.727166 1.090495 2.193535 2.810517 4.225319 45 H 3.309755 1.091108 2.181671 2.753603 4.188531 46 H 5.989632 4.211118 2.772594 2.166578 1.092407 47 H 6.772777 4.711351 3.507551 2.172200 1.092936 48 H 5.768923 4.233533 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716916 3.032125 2.500736 3.716766 1.403224 22 C 5.971893 4.410129 3.771753 2.451243 2.424125 23 C 6.314474 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760037 2.451130 2.424764 25 C 4.148632 3.760452 2.481929 3.717060 1.403020 26 C 3.850539 6.217351 5.715420 10.201494 6.704823 27 C 4.868681 7.214054 6.515481 10.418054 7.307862 28 C 6.128995 8.515352 7.874787 11.750001 8.692424 29 C 6.577150 8.977100 8.523774 12.808450 9.494578 30 C 5.864868 8.202114 7.933820 12.641159 9.044730 31 C 4.514116 6.830394 6.574637 11.406107 7.713064 32 H 6.760667 7.930224 7.035184 8.807384 7.110726 33 H 5.676591 7.563498 7.156861 11.195647 8.010043 34 H 2.411572 4.130466 3.107317 7.020440 3.705660 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215570 6.611673 2.942315 37 H 4.824476 2.746858 2.727994 4.584370 2.163250 38 H 6.862318 5.077537 4.648187 2.673236 3.408985 39 H 6.175241 5.882386 4.631241 2.673441 3.409786 40 H 3.767088 4.026932 2.681444 4.593204 2.153046 41 H 4.889042 7.109842 6.235671 9.645633 6.838940 42 H 7.644928 10.048614 9.603722 13.823509 10.567167 43 H 6.510232 8.766098 8.639195 13.541786 9.826113 44 H 3.358550 5.079322 4.952753 9.799778 6.063233 45 H 2.559664 3.873064 3.486733 8.044827 4.416086 46 H 2.756278 4.797536 4.168465 8.517339 5.049762 47 H 2.702841 4.532552 4.420771 9.432616 5.596549 48 H 3.435153 5.726776 5.396695 10.188789 6.502496 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967769 8.999362 8.948746 7.848940 6.649151 27 C 8.626426 9.519912 9.267742 8.056516 6.988382 28 C 10.012722 10.904187 10.626538 9.394493 8.353486 29 C 10.779947 11.772555 11.621583 10.443285 9.318870 30 C 10.267478 11.363478 11.376515 10.290882 9.073302 31 C 8.911981 10.034657 10.110560 9.076324 7.823778 32 H 7.870842 8.303473 8.027223 7.276802 6.788426 33 H 9.013823 9.972195 10.032653 9.142520 8.093428 34 H 5.029124 5.919993 5.767524 4.660857 3.470298 35 H 6.798030 8.064153 8.383623 7.524473 6.151315 36 H 2.940060 4.261567 5.278896 5.290534 4.290622 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173529 8.950678 8.566807 7.304534 6.340138 42 H 11.858496 12.838631 12.658134 11.460012 10.359167 43 H 11.003520 12.152404 12.248221 11.207611 9.956451 44 H 7.008789 8.164240 8.485006 7.726904 6.498079 45 H 5.334803 6.432256 6.740321 6.042831 4.862277 46 H 6.414291 7.393189 7.255128 6.088681 4.861384 47 H 6.810859 7.960167 8.092017 7.109750 5.797939 48 H 7.817833 8.910153 8.888504 7.764014 6.487898 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505344 5.409750 6.183942 6.968763 7.043697 33 H 3.030638 3.512033 3.879325 3.860324 3.416331 34 H 3.192536 3.612400 4.998988 5.878819 5.632028 35 H 2.762008 4.048219 5.009259 5.062524 4.102168 36 H 7.271779 8.289730 9.586772 10.019103 9.199826 37 H 8.272288 9.073012 10.446430 11.099604 10.462172 38 H 9.974986 10.538966 11.924244 12.763910 12.310544 39 H 8.074722 8.095877 9.377876 10.519120 10.509559 40 H 5.839936 6.066680 7.409597 8.421492 8.264730 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383432 2.165392 1.084902 44 H 2.740050 3.978427 4.908926 4.961396 4.031804 45 H 3.453184 4.464931 5.683823 6.108723 5.414064 46 H 3.329983 3.685390 4.785841 5.490948 5.257434 47 H 4.009110 4.748885 5.679446 6.002238 5.433256 48 H 2.665060 3.207681 3.966845 4.283281 3.885552 31 32 33 34 35 31 C 0.000000 32 H 6.361031 0.000000 33 H 2.965041 4.162949 0.000000 34 H 4.428195 4.989104 4.939201 0.000000 35 H 2.822376 7.099866 4.712167 3.477651 0.000000 36 H 7.829600 8.735598 8.487410 5.170401 5.219458 37 H 9.082746 8.330952 9.187346 5.557970 6.815590 38 H 10.966911 9.052491 10.808183 6.942238 8.936794 39 H 9.373903 7.329969 9.424359 4.961386 8.060584 40 H 7.073543 6.440689 7.518466 2.702716 5.604245 41 H 3.371261 5.056110 4.098304 3.176403 4.531533 42 H 3.392062 7.725424 4.622329 6.934254 6.071686 43 H 2.137792 7.847923 3.938404 6.552723 4.573021 44 H 2.798012 5.163447 2.683107 3.642087 2.564063 45 H 4.096690 4.614378 3.792533 2.553045 3.056107 46 H 4.259932 7.311399 6.160051 2.614724 3.063811 47 H 4.433113 8.530623 6.745525 3.861265 2.517166 48 H 3.079324 7.764595 5.621784 3.716575 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324832 0.000000 38 H 4.726915 2.462429 0.000000 39 H 6.304297 4.963999 4.308053 0.000000 40 H 4.757462 4.302352 4.962821 2.477658 0.000000 41 H 8.185043 8.731411 9.990741 7.242098 5.376595 42 H 11.087238 12.184125 13.834477 11.493594 9.442153 43 H 9.715367 11.115036 13.068782 11.478040 9.187929 44 H 5.965157 7.011327 8.965146 8.253632 6.074875 45 H 4.771759 5.428824 7.244262 6.627675 4.575743 46 H 5.813787 6.860501 8.424267 6.308089 3.967251 47 H 5.432601 7.011633 8.900184 7.514980 5.116683 48 H 6.732030 8.111479 9.907131 8.017547 5.634220 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958044 4.510627 0.000000 45 H 4.539427 7.164357 6.068053 1.773115 0.000000 46 H 3.523758 6.454816 6.092442 4.758601 4.400916 47 H 4.916913 6.925435 6.014077 4.910581 4.845281 48 H 3.563203 5.188118 4.585720 4.419881 4.745971 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326836 0.0737407 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432164924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888078969 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000017 -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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1358 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2664 19. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000179 -0.000003053 -0.000001849 2 9 -0.000000438 -0.000001656 -0.000000996 3 9 0.000002219 0.000002578 0.000001217 4 8 0.000000658 0.000000775 0.000000142 5 7 -0.000002221 0.000000987 0.000000625 6 7 -0.000001899 0.000001327 0.000001385 7 7 -0.000002990 0.000002105 0.000001765 8 7 0.000000299 -0.000000861 -0.000000656 9 7 0.000000074 0.000002085 0.000001204 10 6 -0.000002737 0.000002270 0.000002027 11 6 -0.000002367 0.000001163 0.000001189 12 6 -0.000001549 -0.000000618 -0.000000088 13 6 0.000000232 -0.000000079 -0.000000198 14 6 0.000000745 -0.000001362 -0.000000891 15 6 0.000002318 -0.000001029 -0.000000995 16 6 0.000000355 -0.000001700 -0.000001184 17 6 -0.000000452 -0.000002453 -0.000001660 18 6 0.000000075 -0.000001434 -0.000000719 19 6 0.000000325 0.000001373 0.000001063 20 6 0.000000050 -0.000000638 -0.000000320 21 6 -0.000000733 -0.000000952 -0.000000695 22 6 -0.000000511 -0.000000381 -0.000000134 23 6 -0.000000091 0.000000824 0.000000522 24 6 0.000000777 0.000001140 0.000000511 25 6 0.000000764 0.000000413 0.000000142 26 6 0.000000455 0.000000158 0.000000075 27 6 0.000001323 0.000001216 0.000000472 28 6 0.000001217 0.000001567 0.000000951 29 6 0.000001183 0.000000822 0.000000259 30 6 0.000000556 -0.000000296 -0.000000282 31 6 -0.000000056 -0.000000531 -0.000000315 32 1 -0.000003015 0.000003098 0.000002426 33 1 -0.000002292 0.000000679 0.000000873 34 1 0.000000608 0.000000315 0.000000382 35 1 0.000000323 -0.000001980 -0.000001350 36 1 -0.000000611 -0.000003138 -0.000001839 37 1 -0.000001281 -0.000001814 -0.000000954 38 1 -0.000001206 -0.000000603 -0.000000176 39 1 0.000001394 0.000001944 0.000001031 40 1 0.000001320 0.000000724 0.000000217 41 1 0.000001439 0.000001825 0.000000918 42 1 0.000001336 0.000001080 0.000000495 43 1 0.000000117 -0.000000876 -0.000000569 44 1 -0.000001873 -0.000001013 -0.000000436 45 1 -0.000001711 -0.000000536 -0.000000025 46 1 0.000002726 -0.000000463 -0.000000749 47 1 0.000002722 -0.000002002 -0.000001719 48 1 0.000002605 -0.000001001 -0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003138 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 0.000000343 RMS 0.000000061 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= 2.32D-11 DEPred=-1.28D-11 R=-1.81D+00 Trust test=-1.81D+00 RLast= 9.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00233 0.00294 0.00338 0.00468 0.00695 Eigenvalues --- 0.00878 0.00968 0.01484 0.01594 0.01655 Eigenvalues --- 0.01810 0.01901 0.02046 0.02064 0.02125 Eigenvalues --- 0.02137 0.02158 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02233 Eigenvalues --- 0.02239 0.02241 0.02285 0.02291 0.02439 Eigenvalues --- 0.02490 0.02581 0.03163 0.03538 0.04691 Eigenvalues --- 0.04788 0.04902 0.05273 0.05476 0.05553 Eigenvalues --- 0.05635 0.06057 0.06398 0.06724 0.07213 Eigenvalues --- 0.07307 0.08475 0.08508 0.09361 0.12780 Eigenvalues --- 0.14965 0.15721 0.15749 0.15906 0.15983 Eigenvalues --- 0.15998 0.16001 0.16003 0.16008 0.16014 Eigenvalues --- 0.16023 0.16106 0.16144 0.16961 0.18567 Eigenvalues --- 0.19291 0.20575 0.21163 0.22014 0.22164 Eigenvalues --- 0.22710 0.22958 0.23424 0.23682 0.23975 Eigenvalues --- 0.24286 0.24713 0.24951 0.24975 0.25033 Eigenvalues --- 0.25181 0.25428 0.25805 0.25924 0.27018 Eigenvalues --- 0.28144 0.29575 0.29916 0.30181 0.30621 Eigenvalues --- 0.31876 0.33593 0.34392 0.34467 0.34589 Eigenvalues --- 0.34614 0.34847 0.34884 0.34994 0.35291 Eigenvalues --- 0.35362 0.35392 0.35418 0.35431 0.35458 Eigenvalues --- 0.35657 0.35915 0.36018 0.36628 0.37127 Eigenvalues --- 0.40791 0.41426 0.42250 0.42303 0.42721 Eigenvalues --- 0.43036 0.43748 0.45376 0.46245 0.46484 Eigenvalues --- 0.46804 0.46963 0.47158 0.47364 0.47772 Eigenvalues --- 0.47925 0.48350 0.49545 0.51835 0.52284 Eigenvalues --- 0.52827 0.54221 0.54768 0.56136 0.59444 Eigenvalues --- 0.63889 0.67486 1.25791 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-6.22567971D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33132880D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 -0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 -0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11266 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 -0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89004 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 -0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 -0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 -0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 -0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00001 0.00001 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82475 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06149 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55340 0.00000 0.00000 0.00003 0.00003 -1.55337 D15 2.59038 0.00000 0.00000 0.00003 0.00003 2.59041 D16 0.54155 0.00000 0.00000 0.00003 0.00003 0.54158 D17 1.48098 0.00000 0.00000 0.00003 0.00003 1.48100 D18 -0.65843 0.00000 0.00000 0.00003 0.00003 -0.65840 D19 -2.70726 0.00000 0.00000 0.00003 0.00003 -2.70723 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00001 -0.00001 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94593 0.00000 0.00000 0.00002 0.00002 0.94595 D31 3.06814 0.00000 0.00000 0.00002 0.00002 3.06815 D32 -1.10196 0.00000 0.00000 0.00002 0.00002 -1.10194 D33 3.06659 -0.00000 0.00000 0.00001 0.00001 3.06661 D34 -1.09439 0.00000 0.00000 0.00001 0.00001 -1.09437 D35 1.01871 0.00000 0.00000 0.00001 0.00001 1.01872 D36 -1.11842 -0.00000 0.00000 0.00001 0.00001 -1.11841 D37 1.00378 0.00000 0.00000 0.00001 0.00001 1.00380 D38 3.11688 0.00000 0.00000 0.00001 0.00001 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03433 -0.00000 0.00000 -0.00001 -0.00001 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00001 -0.00001 2.04067 D51 -1.06194 0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00001 -0.00001 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 -0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 -0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33834 -0.00000 0.00000 -0.00002 -0.00002 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81009 -0.00000 0.00000 -0.00002 -0.00002 -1.81011 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27575 -0.00000 0.00000 -0.00002 -0.00002 0.27573 D68 -2.86783 0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85480 -0.00000 0.00000 -0.00003 -0.00003 2.85477 D74 -0.28465 -0.00000 0.00000 -0.00003 -0.00003 -0.28468 D75 -0.29982 -0.00000 0.00000 -0.00003 -0.00003 -0.29985 D76 2.84392 -0.00000 0.00000 -0.00003 -0.00003 2.84389 D77 3.13310 0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02811 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 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 0.000035 0.000004 NO Predicted change in Energy=-2.390688D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995282 7.984996 6.707001 2 9 0 -2.013256 10.796951 2.824106 3 9 0 2.465012 9.474917 0.055344 4 8 0 1.049351 8.394184 4.508636 5 7 0 1.082625 11.161261 5.094712 6 7 0 2.109829 10.877153 5.921970 7 7 0 2.698278 12.493236 4.451688 8 7 0 -0.529509 7.361450 6.476906 9 7 0 3.814718 4.262526 11.911967 10 6 0 3.050876 11.702733 5.498297 11 6 0 1.451392 12.117216 4.223887 12 6 0 -0.144339 10.404383 5.144987 13 6 0 -0.083827 9.167760 4.205480 14 6 0 -1.387558 8.322381 4.373125 15 6 0 -1.376789 7.100102 3.447923 16 6 0 -1.519749 7.874606 5.800606 17 6 0 -2.201344 7.297040 8.062451 18 6 0 -0.888212 7.035641 7.764945 19 6 0 3.015735 4.734954 11.210631 20 6 0 0.111599 6.450095 8.664308 21 6 0 -0.089907 6.416702 10.052587 22 6 0 0.857145 5.851901 10.892022 23 6 0 2.034201 5.314797 10.349164 24 6 0 2.251411 5.349792 8.964340 25 6 0 1.294765 5.913909 8.134129 26 6 0 0.063576 9.644275 2.769434 27 6 0 1.204425 9.322829 2.034228 28 6 0 1.351663 9.799488 0.739536 29 6 0 0.395587 10.598723 0.128780 30 6 0 -0.747994 10.925731 0.851697 31 6 0 -0.893002 10.448032 2.145214 32 1 0 4.024824 11.739416 5.967457 33 1 0 0.788517 12.504034 3.463096 34 1 0 0.848974 7.941032 5.352920 35 1 0 -2.242248 8.957260 4.125854 36 1 0 -2.739487 7.104884 8.980152 37 1 0 -0.985577 6.851408 10.484968 38 1 0 0.697393 5.831425 11.965107 39 1 0 3.163157 4.933108 8.548624 40 1 0 1.454047 5.936091 7.061423 41 1 0 1.973110 8.705237 2.482059 42 1 0 0.544980 10.954418 -0.884946 43 1 0 -1.528241 11.547346 0.425291 44 1 0 -0.975348 11.056829 4.874953 45 1 0 -0.275453 10.079370 6.178279 46 1 0 -0.498773 6.482912 3.651685 47 1 0 -2.274099 6.495431 3.601925 48 1 0 -1.346552 7.413051 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893704 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621612 4.241520 4.796237 0.000000 5 N 5.414560 3.856534 5.490899 2.828658 0.000000 6 N 5.919713 5.157813 6.042327 3.047500 1.349156 7 N 7.604425 5.265450 5.337836 4.418646 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352930 9 N 9.344760 12.619557 13.021913 8.917800 10.076302 10 C 7.199900 5.798033 5.910341 3.991495 2.080886 11 C 6.558506 3.963114 5.038444 3.755487 1.344683 12 C 4.052307 3.005570 5.794573 2.422960 1.442510 13 C 4.016604 2.878395 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900328 2.441730 3.831675 15 C 3.744882 3.802753 5.648785 2.947188 5.025300 16 C 1.735204 4.200381 7.172681 2.922229 4.251205 17 C 1.714895 6.302778 9.520073 4.939670 5.875724 18 C 2.541705 6.310711 8.753977 4.025337 5.294817 19 C 8.183995 11.505319 12.133053 7.885009 9.079582 20 C 3.979910 7.584071 9.423501 4.682785 5.989992 21 C 4.700392 8.668148 10.762209 5.995309 6.961767 22 C 6.075005 9.888579 11.538850 6.873700 7.864411 23 C 6.759512 10.151966 11.111027 6.675651 7.918075 24 C 6.290283 9.249941 9.820004 5.528704 7.079072 25 C 4.972987 7.936211 8.906010 4.399567 6.067764 26 C 5.254926 2.375896 3.627928 2.357817 2.957469 27 C 6.423562 3.626350 2.351210 2.647476 3.572286 28 C 7.602562 4.082040 1.346480 4.033905 4.571035 29 C 7.848729 3.620304 2.356024 4.946770 5.044694 30 C 6.926963 2.346885 3.614200 4.797123 4.627074 31 C 5.594285 1.355584 4.073177 3.684670 3.620958 32 H 7.995278 6.872213 6.520279 4.708734 3.122896 33 H 6.727685 3.342510 4.857876 4.248771 2.133473 34 H 4.075999 4.769019 5.747060 0.978935 3.239003 35 H 2.859139 2.265270 6.244623 3.361279 4.105007 36 H 2.450968 7.214962 10.599815 6.001004 6.794070 37 H 4.426846 8.678263 11.294530 6.499048 7.204662 38 H 6.776532 10.749975 12.579426 7.892437 8.703901 39 H 7.115614 9.692782 9.656668 5.724397 7.419435 40 H 4.911227 7.321544 7.913942 3.566892 5.595383 41 H 6.561539 4.514795 2.592937 2.248799 3.694722 42 H 8.887552 4.508484 2.599922 5.991654 6.007341 43 H 7.369018 2.559813 4.514188 5.767159 5.363690 44 H 4.107638 2.313173 6.129205 3.365007 2.072306 45 H 3.473243 3.845174 6.735417 2.717106 2.046701 46 H 4.221821 4.646447 5.538030 2.604614 5.144910 47 H 3.518580 4.379054 6.626821 3.933537 5.938517 48 H 4.646180 3.474807 4.927622 3.338422 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431052 6.391818 0.000000 9 N 9.085152 11.164532 7.616793 0.000000 10 C 1.321610 1.358165 5.711705 9.852680 0.000000 11 C 2.203357 1.322123 5.622932 11.242243 2.086688 12 C 2.430739 3.595058 3.343920 9.959345 3.466979 13 C 3.268102 4.342754 2.936113 9.932266 4.233655 14 C 4.599728 5.839200 2.466886 10.018994 5.691440 15 C 5.704693 6.833711 3.156092 10.326839 6.707642 16 C 4.712097 6.398678 1.304333 8.879887 5.969637 17 C 5.998756 8.002772 2.305024 7.760158 7.319210 18 C 5.209800 7.322973 1.376178 6.856056 6.514281 19 C 8.155808 10.294418 6.471120 1.163372 9.010102 20 C 5.577830 7.807473 2.454856 5.389418 6.800970 21 C 6.465018 8.721715 3.724419 4.831549 7.651680 22 C 7.178007 9.432656 4.867730 3.509080 8.254511 23 C 7.109541 9.314033 5.075016 2.592271 8.085188 24 C 6.310925 8.461236 4.238823 3.509214 7.280966 25 C 5.494703 7.669274 2.858276 4.832110 6.598638 26 C 3.955455 4.229446 4.394130 11.252564 4.539593 27 C 4.283715 4.257603 5.156639 11.401317 4.590545 28 C 5.347317 4.780138 6.511547 12.710146 5.399581 29 C 6.047908 5.251580 7.185710 13.808741 6.091068 30 C 5.820411 5.224347 6.662943 13.694751 6.051945 31 C 4.844071 4.732861 5.331291 12.482491 5.326502 32 H 2.100660 2.150703 6.337828 9.554331 1.081679 33 H 3.230893 2.150493 6.104622 12.184571 3.146808 34 H 3.245671 4.995469 1.870688 8.083819 4.361182 35 H 5.084544 6.084249 3.317759 10.924784 6.118691 36 H 6.862825 8.894415 3.349041 7.722185 8.172628 37 H 6.827086 9.044417 4.066043 5.637505 8.043333 38 H 7.998365 10.238883 5.828089 3.490270 9.046036 39 H 6.583348 8.611419 4.881050 3.490886 7.425963 40 H 5.112973 7.166239 2.511534 5.648129 6.184448 41 H 4.070491 4.330616 4.901802 10.585479 4.386827 42 H 6.984900 5.956871 8.262009 14.806539 6.898209 43 H 6.625572 5.913548 7.425714 14.613677 6.835778 44 H 3.262951 3.967108 4.052265 10.891595 4.125074 45 H 2.528186 4.201303 2.746054 9.134569 3.763264 46 H 5.591811 6.854570 2.958825 9.579592 6.576969 47 H 6.618226 7.837110 3.472621 10.541174 7.685544 48 H 6.028576 6.809861 4.157300 11.270440 6.879821 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953195 2.505703 1.501892 2.481009 17 C 7.163180 4.732699 4.781182 3.914677 4.691752 18 C 6.620819 4.331968 4.226436 3.661897 4.345059 19 C 10.283946 8.883723 8.850378 8.888763 9.227558 20 C 7.323158 5.299766 5.225423 4.916013 5.463376 21 C 8.297301 6.323693 6.461967 6.129583 6.763481 22 C 9.169041 7.399762 7.522645 7.323795 7.871662 23 C 9.172327 7.598249 7.554881 7.514455 7.902486 24 C 8.301202 6.773180 6.532761 6.569447 6.830686 25 C 7.334544 5.583041 5.284160 5.209678 5.523113 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558679 3.558896 2.529422 3.631765 3.688051 28 C 4.185990 4.691686 3.804271 4.784156 4.697499 29 C 4.493378 5.048922 4.347064 5.135738 5.137935 30 C 4.198643 4.366754 3.844404 4.425713 4.665963 31 C 3.550104 3.092093 2.557060 3.118745 3.624878 32 H 3.131345 4.454289 5.157421 6.596355 7.553059 33 H 1.080664 2.847369 3.527441 4.801008 5.821620 34 H 4.367853 2.664208 1.921353 2.471336 3.047982 35 H 4.861882 2.744816 2.170122 1.093028 2.158158 36 H 8.081398 5.685946 5.839990 4.953252 5.697589 37 H 8.536316 6.468903 6.753563 6.299204 7.052297 38 H 10.000308 8.254362 8.482526 8.257727 8.857436 39 H 8.558323 7.242867 6.880268 7.044925 7.164085 40 H 6.801318 5.117929 4.578772 4.582144 4.735602 41 H 3.866232 3.802876 2.723067 3.875151 3.838121 42 H 5.317316 6.094078 5.431388 6.189477 6.109231 43 H 4.861306 5.049463 4.694528 5.099567 5.379333 44 H 2.727155 1.090495 2.193533 2.810508 4.225312 45 H 3.309752 1.091109 2.181672 2.753610 4.188535 46 H 5.989652 4.211117 2.772594 2.166578 1.092407 47 H 6.772783 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032128 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451130 2.424764 25 C 4.148633 3.760448 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201494 6.704822 27 C 4.868684 7.214053 6.515480 10.418053 7.307861 28 C 6.128998 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977098 8.523773 12.808449 9.494577 30 C 5.864868 8.202109 7.933818 12.641159 9.044729 31 C 4.514114 6.830388 6.574634 11.406107 7.713062 32 H 6.760687 7.930250 7.035225 8.807476 7.110784 33 H 5.676588 7.563472 7.156860 11.195687 8.010056 34 H 2.411573 4.130463 3.107316 7.020439 3.705658 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942312 37 H 4.824471 2.746865 2.727993 4.584371 2.163249 38 H 6.862316 5.077541 4.648186 2.673236 3.408985 39 H 6.175243 5.882382 4.631241 2.673440 3.409785 40 H 3.767089 4.026925 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645630 6.838939 42 H 7.644930 10.048613 9.603721 13.823507 10.567166 43 H 6.510231 8.766092 8.639192 13.541786 9.826111 44 H 3.358534 5.079293 4.952737 9.799779 6.063223 45 H 2.559667 3.873050 3.486728 8.044829 4.416083 46 H 2.756277 4.797542 4.168463 8.517323 5.049755 47 H 2.702844 4.532567 4.420774 9.432605 5.596547 48 H 3.435154 5.726783 5.396694 10.188777 6.502491 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967753 8.999349 8.948745 7.848953 6.649166 27 C 8.626410 9.519898 9.267740 8.056529 6.988397 28 C 10.012706 10.904172 10.626536 9.394506 8.353501 29 C 10.779932 11.772541 11.621582 10.443298 9.318884 30 C 10.267463 11.363466 11.376514 10.290894 9.073315 31 C 8.911965 10.034644 10.110560 9.076336 7.823791 32 H 7.870869 8.303515 8.027308 7.276922 6.788536 33 H 9.013802 9.972187 10.032686 9.142588 8.093490 34 H 5.029109 5.919981 5.767523 4.660870 3.470314 35 H 6.798026 8.064150 8.383623 7.524476 6.151318 36 H 2.940066 4.261570 5.278892 5.290526 4.290614 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173513 8.950663 8.566805 7.304548 6.340154 42 H 11.858481 12.838617 12.658133 11.460025 10.359181 43 H 11.003506 12.152391 12.248221 11.207623 9.956463 44 H 7.008757 8.164216 8.485005 7.726923 6.498097 45 H 5.334775 6.432235 6.740322 6.042855 4.862304 46 H 6.414289 7.393184 7.255114 6.088660 4.861364 47 H 6.810868 7.960171 8.092007 7.109728 5.797917 48 H 7.817831 8.910149 8.888493 7.763999 6.487884 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505311 5.409697 6.183871 6.968693 7.043640 33 H 3.030665 3.512080 3.879367 3.860346 3.416330 34 H 3.192536 3.612400 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102168 36 H 7.271773 8.289728 9.586770 10.019101 9.199821 37 H 8.272260 9.072984 10.446402 11.099577 10.462145 38 H 9.974966 10.538944 11.924221 12.763888 12.310523 39 H 8.074746 8.095903 9.377901 10.519144 10.509582 40 H 5.839966 6.066712 7.409627 8.421520 8.264756 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740052 3.978428 4.908927 4.961399 4.031807 45 H 3.453183 4.464925 5.683817 6.108720 5.414065 46 H 3.329987 3.685401 4.785854 5.490959 5.257440 47 H 4.009113 4.748894 5.679456 6.002247 5.433260 48 H 2.665062 3.207689 3.966856 4.283291 3.885559 31 32 33 34 35 31 C 0.000000 32 H 6.360992 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989128 4.939239 0.000000 35 H 2.822375 7.099864 4.712153 3.477652 0.000000 36 H 7.829593 8.735624 8.487375 5.170397 5.219459 37 H 9.082718 8.330945 9.187289 5.557946 6.815582 38 H 10.966892 9.052512 10.808154 6.942220 8.936790 39 H 9.373925 7.330124 9.424459 4.961408 8.060589 40 H 7.073568 6.440826 7.518561 2.702755 5.604250 41 H 3.371261 5.056062 4.098360 3.176403 4.531536 42 H 3.392062 7.725345 4.622347 6.934254 6.071688 43 H 2.137792 7.847868 3.938386 6.552724 4.573021 44 H 2.798016 5.163449 2.683088 3.642087 2.564054 45 H 4.096693 4.614389 3.792525 2.553046 3.056118 46 H 4.259935 7.311399 6.160080 2.614716 3.063811 47 H 4.433113 8.530624 6.745532 3.861261 2.517165 48 H 3.079327 7.764577 5.621802 3.716567 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726922 2.462430 0.000000 39 H 6.304287 4.964000 4.308053 0.000000 40 H 4.757450 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731383 9.990717 7.242125 5.376632 42 H 11.087236 12.184098 13.834455 11.493619 9.442181 43 H 9.715361 11.115009 13.068762 11.478062 9.187953 44 H 5.965125 7.011272 8.965109 8.253668 6.074913 45 H 4.771742 5.428774 7.244228 6.627714 4.575793 46 H 5.813795 6.860505 8.424265 6.308062 3.967220 47 H 5.432618 7.011653 8.900195 7.514948 5.116645 48 H 6.732039 8.111480 9.907128 8.017527 5.634200 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958047 4.510631 0.000000 45 H 4.539419 7.164354 6.068056 1.773115 0.000000 46 H 3.523770 6.454828 6.092447 4.758595 4.400916 47 H 4.916923 6.925445 6.014079 4.910571 4.845287 48 H 3.563211 5.188129 4.585725 4.419877 4.745975 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432431833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888345490 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000021 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 640. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3037 2934. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3292. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2390 71. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000252 -0.000003007 -0.000001834 2 9 -0.000000522 -0.000001621 -0.000000934 3 9 0.000002124 0.000002573 0.000001280 4 8 0.000000703 0.000000706 0.000000416 5 7 -0.000002155 0.000000583 0.000000931 6 7 -0.000002335 0.000001505 0.000001280 7 7 -0.000002657 0.000002125 0.000001982 8 7 0.000000427 -0.000000837 -0.000000735 9 7 0.000000150 0.000002042 0.000001278 10 6 -0.000002734 0.000002424 0.000001764 11 6 -0.000002404 0.000001043 0.000001067 12 6 -0.000001361 -0.000000278 -0.000000006 13 6 -0.000000037 -0.000000186 -0.000000124 14 6 0.000000840 -0.000001229 -0.000000990 15 6 0.000002246 -0.000001220 -0.000001160 16 6 0.000000447 -0.000001718 -0.000001032 17 6 -0.000000347 -0.000002549 -0.000001545 18 6 0.000000007 -0.000001376 -0.000000825 19 6 0.000000052 0.000001531 0.000000855 20 6 0.000000035 -0.000000634 -0.000000505 21 6 -0.000000676 -0.000001062 -0.000000451 22 6 -0.000000701 -0.000000315 -0.000000121 23 6 0.000000211 0.000000690 0.000000451 24 6 0.000000807 0.000001146 0.000000667 25 6 0.000000797 0.000000476 0.000000146 26 6 0.000000532 0.000000120 -0.000000013 27 6 0.000001141 0.000001207 0.000000638 28 6 0.000001440 0.000001573 0.000000687 29 6 0.000001135 0.000000796 0.000000326 30 6 0.000000408 -0.000000274 -0.000000190 31 6 0.000000170 -0.000000558 -0.000000444 32 1 -0.000003042 0.000003063 0.000002459 33 1 -0.000002354 0.000000713 0.000000753 34 1 0.000000555 0.000000490 0.000000164 35 1 0.000000358 -0.000002000 -0.000001323 36 1 -0.000000733 -0.000003104 -0.000001876 37 1 -0.000001288 -0.000001865 -0.000000939 38 1 -0.000001231 -0.000000623 -0.000000187 39 1 0.000001393 0.000001991 0.000001003 40 1 0.000001362 0.000000723 0.000000244 41 1 0.000001458 0.000001822 0.000000912 42 1 0.000001355 0.000001082 0.000000454 43 1 0.000000144 -0.000000872 -0.000000575 44 1 -0.000001845 -0.000001029 -0.000000313 45 1 -0.000001700 -0.000000663 -0.000000146 46 1 0.000002730 -0.000000448 -0.000000731 47 1 0.000002746 -0.000001951 -0.000001694 48 1 0.000002602 -0.000001003 -0.000001068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003104 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 0.000000157 RMS 0.000000035 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= -1.18D-11 DEPred=-2.39D-11 R= 4.95D-01 Trust test= 4.95D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00214 0.00284 0.00328 0.00450 0.00762 Eigenvalues --- 0.00868 0.00965 0.01480 0.01595 0.01656 Eigenvalues --- 0.01810 0.01900 0.02046 0.02065 0.02125 Eigenvalues --- 0.02137 0.02157 0.02170 0.02182 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02242 0.02284 0.02291 0.02442 Eigenvalues --- 0.02489 0.02563 0.03163 0.03538 0.04687 Eigenvalues --- 0.04786 0.04896 0.05277 0.05493 0.05561 Eigenvalues --- 0.05635 0.06064 0.06372 0.06752 0.07229 Eigenvalues --- 0.07343 0.08471 0.08508 0.09366 0.12804 Eigenvalues --- 0.15240 0.15715 0.15767 0.15910 0.15984 Eigenvalues --- 0.15998 0.16001 0.16003 0.16007 0.16014 Eigenvalues --- 0.16025 0.16101 0.16158 0.17052 0.18596 Eigenvalues --- 0.19358 0.20578 0.21206 0.22017 0.22138 Eigenvalues --- 0.22672 0.22957 0.23447 0.23674 0.23981 Eigenvalues --- 0.24288 0.24718 0.24951 0.24976 0.25034 Eigenvalues --- 0.25191 0.25411 0.25801 0.25923 0.27107 Eigenvalues --- 0.28180 0.29574 0.29912 0.30175 0.30635 Eigenvalues --- 0.31898 0.33578 0.34391 0.34468 0.34593 Eigenvalues --- 0.34605 0.34849 0.34900 0.34996 0.35292 Eigenvalues --- 0.35362 0.35392 0.35421 0.35431 0.35459 Eigenvalues --- 0.35657 0.35915 0.36033 0.36625 0.37136 Eigenvalues --- 0.40731 0.41409 0.42294 0.42376 0.42751 Eigenvalues --- 0.43060 0.43807 0.45376 0.46252 0.46550 Eigenvalues --- 0.46824 0.46953 0.47182 0.47373 0.47774 Eigenvalues --- 0.47933 0.48404 0.49523 0.51895 0.52348 Eigenvalues --- 0.52859 0.54225 0.54691 0.56136 0.59411 Eigenvalues --- 0.64093 0.67605 1.25805 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-2.52655245D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13711120D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 -0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 -0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 -0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 -0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89004 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 -0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00001 -0.00001 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09593 D14 -1.55337 -0.00000 0.00000 -0.00002 -0.00002 -1.55339 D15 2.59041 -0.00000 0.00000 -0.00002 -0.00002 2.59039 D16 0.54158 -0.00000 0.00000 -0.00002 -0.00002 0.54156 D17 1.48100 -0.00000 0.00000 -0.00002 -0.00002 1.48098 D18 -0.65840 -0.00000 0.00000 -0.00002 -0.00002 -0.65842 D19 -2.70723 -0.00000 0.00000 -0.00002 -0.00002 -2.70725 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00001 0.00001 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00001 -0.00001 0.94593 D31 3.06815 -0.00000 0.00000 -0.00001 -0.00001 3.06814 D32 -1.10194 -0.00000 0.00000 -0.00001 -0.00001 -1.10195 D33 3.06661 -0.00000 0.00000 -0.00001 -0.00001 3.06660 D34 -1.09437 0.00000 0.00000 -0.00001 -0.00001 -1.09438 D35 1.01872 -0.00000 0.00000 -0.00001 -0.00001 1.01871 D36 -1.11841 -0.00000 0.00000 -0.00001 -0.00001 -1.11842 D37 1.00380 0.00000 0.00000 -0.00001 -0.00001 1.00379 D38 3.11689 -0.00000 0.00000 -0.00001 -0.00001 3.11688 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00001 0.00001 -0.03433 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00001 0.00001 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81009 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27575 D68 -2.86785 -0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00003 0.00003 2.85479 D74 -0.28468 0.00000 0.00000 0.00003 0.00003 -0.28466 D75 -0.29985 0.00000 0.00000 0.00003 0.00003 -0.29983 D76 2.84389 0.00000 0.00000 0.00003 0.00003 2.84391 D77 3.13309 -0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02811 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03254 D103 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 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 0.000028 0.000004 NO Predicted change in Energy=-1.252316D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995287 7.984985 6.706997 2 9 0 -2.013257 10.796963 2.824108 3 9 0 2.464991 9.474898 0.055329 4 8 0 1.049347 8.394188 4.508632 5 7 0 1.082636 11.161252 5.094717 6 7 0 2.109822 10.877146 5.921999 7 7 0 2.698317 12.493198 4.451701 8 7 0 -0.529509 7.361460 6.476906 9 7 0 3.814728 4.262552 11.911971 10 6 0 3.050886 11.702708 5.498330 11 6 0 1.451430 12.117188 4.223884 12 6 0 -0.144337 10.404388 5.144984 13 6 0 -0.083830 9.167765 4.205477 14 6 0 -1.387562 8.322389 4.373126 15 6 0 -1.376799 7.100110 3.447922 16 6 0 -1.519751 7.874610 5.800606 17 6 0 -2.201349 7.297028 8.062446 18 6 0 -0.888213 7.035640 7.764943 19 6 0 3.015743 4.734975 11.210633 20 6 0 0.111600 6.450099 8.664307 21 6 0 -0.089924 6.416671 10.052582 22 6 0 0.857130 5.851875 10.892018 23 6 0 2.034208 5.314812 10.349165 24 6 0 2.251436 5.349842 8.964345 25 6 0 1.294787 5.913954 8.134133 26 6 0 0.063570 9.644277 2.769430 27 6 0 1.204413 9.322823 2.034219 28 6 0 1.351648 9.799478 0.739525 29 6 0 0.395573 10.598716 0.128772 30 6 0 -0.748003 10.925733 0.851693 31 6 0 -0.893007 10.448039 2.145212 32 1 0 4.024826 11.739387 5.967506 33 1 0 0.788573 12.504002 3.463074 34 1 0 0.848971 7.941039 5.352918 35 1 0 -2.242251 8.957270 4.125858 36 1 0 -2.739495 7.104865 8.980144 37 1 0 -0.985611 6.851343 10.484961 38 1 0 0.697363 5.831371 11.965100 39 1 0 3.163198 4.933190 8.548632 40 1 0 1.454083 5.936160 7.061429 41 1 0 1.973097 8.705227 2.482048 42 1 0 0.544963 10.954408 -0.884955 43 1 0 -1.528249 11.547351 0.425290 44 1 0 -0.975339 11.056843 4.874949 45 1 0 -0.275458 10.079374 6.178276 46 1 0 -0.498784 6.482919 3.651679 47 1 0 -2.274111 6.495441 3.601928 48 1 0 -1.346567 7.413060 2.401009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893713 0.000000 3 F 8.733795 5.428508 0.000000 4 O 4.621615 4.241520 4.796237 0.000000 5 N 5.414571 3.856543 5.490914 2.828648 0.000000 6 N 5.919708 5.157823 6.042372 3.047506 1.349156 7 N 7.604437 5.265472 5.337852 4.418622 2.190427 8 N 2.553779 5.229448 7.393937 2.726429 4.352916 9 N 9.344761 12.619555 13.021916 8.917801 10.076276 10 C 7.199900 5.798050 5.910387 3.991487 2.080886 11 C 6.558525 3.963132 5.038437 3.755461 1.344684 12 C 4.052321 3.005569 5.794578 2.422959 1.442509 13 C 4.016609 2.878394 4.880015 1.405139 2.474952 14 C 2.854046 2.985711 5.900323 2.441730 3.831673 15 C 3.744874 3.802755 5.648775 2.947190 5.025299 16 C 1.735204 4.200385 7.172677 2.922229 4.251201 17 C 1.714895 6.302785 9.520072 4.939673 5.875729 18 C 2.541705 6.310715 8.753976 4.025339 5.294811 19 C 8.183996 11.505318 12.133055 7.885009 9.079558 20 C 3.979910 7.584073 9.423500 4.682786 5.989979 21 C 4.700392 8.668160 10.762222 5.995323 6.961780 22 C 6.075004 9.888589 11.538862 6.873712 7.864415 23 C 6.759514 10.151967 11.111028 6.675652 7.918053 24 C 6.290286 9.249931 9.819993 5.528692 7.079025 25 C 4.972989 7.936202 8.905997 4.399552 6.067718 26 C 5.254930 2.375896 3.627928 2.357818 2.957477 27 C 6.423562 3.626350 2.351210 2.647476 3.572296 28 C 7.602562 4.082040 1.346480 4.033906 4.571050 29 C 7.848730 3.620304 2.356024 4.946770 5.044711 30 C 6.926967 2.346885 3.614200 4.797123 4.627090 31 C 5.594291 1.355584 4.073177 3.684670 3.620969 32 H 7.995271 6.872231 6.520340 4.708731 3.122896 33 H 6.727714 3.342530 4.857837 4.248737 2.133473 34 H 4.076001 4.769018 5.747060 0.978935 3.238988 35 H 2.859140 2.265273 6.244620 3.361279 4.105009 36 H 2.450966 7.214970 10.599814 6.001008 6.794078 37 H 4.426844 8.678285 11.294553 6.499071 7.204699 38 H 6.776530 10.749990 12.579445 7.892454 8.703920 39 H 7.115617 9.692764 9.656645 5.724375 7.419368 40 H 4.911232 7.321526 7.913914 3.566859 5.595312 41 H 6.561538 4.514795 2.592937 2.248800 3.694728 42 H 8.887552 4.508484 2.599922 5.991654 6.007359 43 H 7.369023 2.559814 4.514188 5.767159 5.363706 44 H 4.107664 2.313171 6.129205 3.365007 2.072307 45 H 3.473252 3.845168 6.735424 2.717108 2.046699 46 H 4.221813 4.646448 5.538017 2.604617 5.144906 47 H 3.518565 4.379057 6.626810 3.933538 5.938515 48 H 4.646172 3.474808 4.927612 3.338426 5.215941 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431031 6.391795 0.000000 9 N 9.085115 11.164476 7.616794 0.000000 10 C 1.321610 1.358164 5.711679 9.852622 0.000000 11 C 2.203357 1.322124 5.622916 11.242205 2.086688 12 C 2.430737 3.595059 3.343918 9.959340 3.466979 13 C 3.268110 4.342749 2.936113 9.932266 4.233658 14 C 4.599727 5.839197 2.466887 10.018996 5.691438 15 C 5.704698 6.833706 3.156097 10.326849 6.707643 16 C 4.712086 6.398671 1.304333 8.879888 5.969626 17 C 5.998745 8.002773 2.305024 7.760159 7.319200 18 C 5.209781 7.322957 1.376178 6.856057 6.514259 19 C 8.155771 10.294364 6.471121 1.163372 9.010047 20 C 5.577803 7.807445 2.454857 5.389419 6.800935 21 C 6.465016 8.721716 3.724422 4.831549 7.651673 22 C 7.177999 9.432646 4.867733 3.509079 8.254495 23 C 7.109505 9.313986 5.075017 2.592271 8.085138 24 C 6.310864 8.461157 4.238821 3.509214 7.280885 25 C 5.494642 7.669202 2.858274 4.832110 6.598562 26 C 3.955478 4.229453 4.394130 11.252564 4.539614 27 C 4.283750 4.257610 5.156636 11.401318 4.590575 28 C 5.347358 4.780157 6.511546 12.710148 5.399623 29 C 6.047946 5.251609 7.185709 13.808742 6.091111 30 C 5.820440 5.224377 6.662942 13.694752 6.051981 31 C 4.844093 4.732882 5.331292 12.482491 5.326527 32 H 2.100660 2.150703 6.337799 9.554258 1.081679 33 H 3.230893 2.150493 6.104610 12.184538 3.146808 34 H 3.245662 4.995440 1.870687 8.083821 4.361162 35 H 5.084543 6.084256 3.317759 10.924785 6.118694 36 H 6.862815 8.894421 3.349041 7.722188 8.172619 37 H 6.827108 9.044449 4.066049 5.637504 8.043354 38 H 7.998371 10.238892 5.828092 3.490269 9.046037 39 H 6.583267 8.611310 4.881047 3.490888 7.425855 40 H 5.112888 7.166138 2.511530 5.648129 6.184346 41 H 4.070526 4.330611 4.901799 10.585481 4.386852 42 H 6.984940 5.956904 8.262008 14.806540 6.898256 43 H 6.625598 5.913584 7.425714 14.613676 6.835814 44 H 3.262946 3.967114 4.052269 10.891593 4.125074 45 H 2.528177 4.201302 2.746049 9.134566 3.763258 46 H 5.591816 6.854556 2.958832 9.579605 6.576966 47 H 6.618227 7.837106 3.472625 10.541184 7.685543 48 H 6.028589 6.809862 4.157305 11.270451 6.879831 11 12 13 14 15 11 C 0.000000 12 C 2.515668 0.000000 13 C 3.325126 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811374 3.913724 2.553596 1.532998 0.000000 16 C 5.414188 2.953198 2.505704 1.501892 2.481009 17 C 7.163190 4.732712 4.781187 3.914677 4.691747 18 C 6.620813 4.331973 4.226439 3.661898 4.345059 19 C 10.283911 8.883718 8.850378 8.888765 9.227566 20 C 7.323142 5.299768 5.225425 4.916014 5.463380 21 C 8.297313 6.323714 6.461981 6.129588 6.763481 22 C 9.169043 7.399777 7.522656 7.323799 7.871664 23 C 9.172296 7.598245 7.554881 7.514457 7.902494 24 C 8.301142 6.773158 6.532750 6.569447 6.830699 25 C 7.334488 5.583018 5.284147 5.209677 5.523125 26 C 3.186986 2.502849 1.520204 2.534761 3.001300 27 C 3.558669 3.558900 2.529422 3.631761 3.688044 28 C 4.185988 4.691691 3.804272 4.784153 4.697491 29 C 4.493387 5.048926 4.347065 5.135735 5.137928 30 C 4.198659 4.366756 3.844404 4.425712 4.665959 31 C 3.550115 3.092094 2.557060 3.118745 3.624877 32 H 3.131345 4.454288 5.157426 6.596353 7.553062 33 H 1.080664 2.847371 3.527425 4.801005 5.821607 34 H 4.367825 2.664204 1.921352 2.471336 3.047987 35 H 4.861890 2.744815 2.170122 1.093028 2.158158 36 H 8.081414 5.685960 5.839996 4.953252 5.697582 37 H 8.536356 6.468943 6.753587 6.299212 7.052293 38 H 10.000327 8.254388 8.482543 8.257733 8.857436 39 H 8.558237 7.242831 6.880247 7.044922 7.164102 40 H 6.801234 5.117887 4.578745 4.582140 4.735621 41 H 3.866213 3.802880 2.723067 3.875147 3.838114 42 H 5.317328 6.094082 5.431388 6.189475 6.109223 43 H 4.861328 5.049465 4.694528 5.099567 5.379330 44 H 2.727164 1.090495 2.193535 2.810515 4.225318 45 H 3.309755 1.091108 2.181671 2.753605 4.188532 46 H 5.989636 4.211118 2.772594 2.166578 1.092407 47 H 6.772778 4.711351 3.507551 2.172200 1.092936 48 H 5.768923 4.233533 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716916 3.032125 2.500736 3.716766 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314474 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760037 2.451130 2.424764 25 C 4.148632 3.760452 2.481929 3.717060 1.403020 26 C 3.850539 6.217350 5.715420 10.201494 6.704823 27 C 4.868682 7.214054 6.515480 10.418054 7.307862 28 C 6.128996 8.515351 7.874787 11.750001 8.692424 29 C 6.577151 8.977100 8.523773 12.808450 9.494578 30 C 5.864868 8.202113 7.933820 12.641159 9.044730 31 C 4.514116 6.830393 6.574637 11.406107 7.713064 32 H 6.760672 7.930231 7.035195 8.807406 7.110741 33 H 5.676590 7.563493 7.156861 11.195657 8.010047 34 H 2.411572 4.130465 3.107317 7.020440 3.705660 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215570 6.611673 2.942314 37 H 4.824476 2.746859 2.727994 4.584370 2.163250 38 H 6.862318 5.077538 4.648187 2.673236 3.408985 39 H 6.175241 5.882385 4.631241 2.673441 3.409786 40 H 3.767088 4.026931 2.681443 4.593204 2.153046 41 H 4.889042 7.109842 6.235671 9.645632 6.838939 42 H 7.644928 10.048614 9.603722 13.823508 10.567167 43 H 6.510232 8.766097 8.639195 13.541786 9.826113 44 H 3.358546 5.079315 4.952749 9.799777 6.063230 45 H 2.559665 3.873061 3.486732 8.044826 4.416085 46 H 2.756278 4.797537 4.168464 8.517335 5.049761 47 H 2.702842 4.532555 4.420772 9.432613 5.596548 48 H 3.435154 5.726778 5.396695 10.188786 6.502495 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967767 8.999360 8.948746 7.848942 6.649154 27 C 8.626423 9.519910 9.267741 8.056517 6.988384 28 C 10.012719 10.904184 10.626537 9.394495 8.353488 29 C 10.779945 11.772552 11.621583 10.443287 9.318872 30 C 10.267476 11.363477 11.376515 10.290884 9.073304 31 C 8.911979 10.034655 10.110560 9.076326 7.823780 32 H 7.870852 8.303487 8.027244 7.276828 6.788450 33 H 9.013821 9.972196 10.032661 9.142535 8.093440 34 H 5.029122 5.919992 5.767524 4.660859 3.470300 35 H 6.798030 8.064153 8.383623 7.524474 6.151315 36 H 2.940061 4.261567 5.278896 5.290533 4.290621 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173526 8.950675 8.566806 7.304536 6.340140 42 H 11.858494 12.838629 12.658134 11.460014 10.359169 43 H 11.003518 12.152402 12.248222 11.207613 9.956453 44 H 7.008783 8.164236 8.485005 7.726906 6.498081 45 H 5.334798 6.432252 6.740321 6.042834 4.862281 46 H 6.414290 7.393188 7.255125 6.088677 4.861380 47 H 6.810860 7.960167 8.092015 7.109746 5.797934 48 H 7.817833 8.910152 8.888502 7.764011 6.487895 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505336 5.409737 6.183924 6.968746 7.043683 33 H 3.030643 3.512043 3.879333 3.860328 3.416330 34 H 3.192536 3.612399 4.998987 5.878819 5.632028 35 H 2.762008 4.048219 5.009259 5.062525 4.102168 36 H 7.271778 8.289730 9.586772 10.019103 9.199825 37 H 8.272284 9.073007 10.446425 11.099600 10.462168 38 H 9.974983 10.538962 11.924240 12.763906 12.310541 39 H 8.074726 8.095881 9.377879 10.519123 10.509563 40 H 5.839941 6.066685 7.409601 8.421496 8.264734 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383432 2.165392 1.084902 44 H 2.740052 3.978428 4.908928 4.961398 4.031806 45 H 3.453184 4.464929 5.683822 6.108722 5.414065 46 H 3.329983 3.685392 4.785844 5.490950 5.257435 47 H 4.009111 4.748887 5.679448 6.002240 5.433257 48 H 2.665061 3.207683 3.966848 4.283283 3.885554 31 32 33 34 35 31 C 0.000000 32 H 6.361021 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989110 4.939209 0.000000 35 H 2.822376 7.099866 4.712163 3.477651 0.000000 36 H 7.829599 8.735606 8.487402 5.170401 5.219458 37 H 9.082742 8.330957 9.187337 5.557967 6.815589 38 H 10.966909 9.052501 10.808180 6.942236 8.936794 39 H 9.373907 7.330001 9.424379 4.961389 8.060584 40 H 7.073547 6.440716 7.518484 2.702723 5.604246 41 H 3.371261 5.056099 4.098316 3.176403 4.531533 42 H 3.392062 7.725404 4.622332 6.934254 6.071687 43 H 2.137792 7.847909 3.938398 6.552723 4.573022 44 H 2.798014 5.163447 2.683103 3.642086 2.564061 45 H 4.096691 4.614380 3.792532 2.553044 3.056110 46 H 4.259933 7.311399 6.160057 2.614722 3.063811 47 H 4.433113 8.530623 6.745525 3.861264 2.517166 48 H 3.079325 7.764590 5.621787 3.716573 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324835 0.000000 38 H 4.726917 2.462429 0.000000 39 H 6.304296 4.963999 4.308053 0.000000 40 H 4.757460 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731406 9.990736 7.242102 5.376601 42 H 11.087237 12.184121 13.834474 11.493598 9.442158 43 H 9.715366 11.115032 13.068779 11.478043 9.187933 44 H 5.965149 7.011317 8.965139 8.253638 6.074880 45 H 4.771755 5.428816 7.244256 6.627681 4.575751 46 H 5.813789 6.860501 8.424266 6.308083 3.967245 47 H 5.432604 7.011637 8.900185 7.514974 5.116676 48 H 6.732031 8.111479 9.907130 8.017543 5.634216 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958046 4.510630 0.000000 45 H 4.539425 7.164357 6.068055 1.773115 0.000000 46 H 3.523760 6.454818 6.092443 4.758600 4.400916 47 H 4.916915 6.925437 6.014078 4.910578 4.845282 48 H 3.563205 5.188120 4.585721 4.419880 4.745972 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326837 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432046258 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887960207 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1864. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1358 731. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1847. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2198 1152. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000221 -0.000003029 -0.000001876 2 9 -0.000000411 -0.000001667 -0.000000979 3 9 0.000002218 0.000002575 0.000001214 4 8 0.000000652 0.000000759 0.000000206 5 7 -0.000002027 0.000001073 0.000000606 6 7 -0.000002009 0.000001331 0.000001350 7 7 -0.000003055 0.000002179 0.000001628 8 7 0.000000269 -0.000000858 -0.000000606 9 7 0.000000094 0.000002073 0.000001219 10 6 -0.000002756 0.000002155 0.000002163 11 6 -0.000002501 0.000001097 0.000001180 12 6 -0.000001504 -0.000000567 -0.000000083 13 6 0.000000209 -0.000000085 -0.000000214 14 6 0.000000755 -0.000001342 -0.000000908 15 6 0.000002314 -0.000001059 -0.000001023 16 6 0.000000398 -0.000001712 -0.000001137 17 6 -0.000000387 -0.000002478 -0.000001642 18 6 0.000000120 -0.000001433 -0.000000787 19 6 0.000000296 0.000001388 0.000001049 20 6 0.000000038 -0.000000632 -0.000000357 21 6 -0.000000702 -0.000000973 -0.000000685 22 6 -0.000000545 -0.000000359 -0.000000119 23 6 -0.000000087 0.000000830 0.000000492 24 6 0.000000769 0.000001145 0.000000494 25 6 0.000000752 0.000000421 0.000000168 26 6 0.000000453 0.000000165 0.000000044 27 6 0.000001273 0.000001227 0.000000514 28 6 0.000001254 0.000001551 0.000000937 29 6 0.000001183 0.000000829 0.000000243 30 6 0.000000519 -0.000000287 -0.000000263 31 6 -0.000000025 -0.000000567 -0.000000277 32 1 -0.000002957 0.000003109 0.000002454 33 1 -0.000002243 0.000000669 0.000000906 34 1 0.000000602 0.000000342 0.000000353 35 1 0.000000325 -0.000001981 -0.000001349 36 1 -0.000000640 -0.000003138 -0.000001827 37 1 -0.000001288 -0.000001818 -0.000000945 38 1 -0.000001206 -0.000000608 -0.000000183 39 1 0.000001397 0.000001947 0.000001031 40 1 0.000001330 0.000000719 0.000000231 41 1 0.000001433 0.000001833 0.000000905 42 1 0.000001339 0.000001083 0.000000482 43 1 0.000000117 -0.000000871 -0.000000576 44 1 -0.000001870 -0.000001018 -0.000000429 45 1 -0.000001716 -0.000000555 -0.000000057 46 1 0.000002717 -0.000000457 -0.000000749 47 1 0.000002722 -0.000001999 -0.000001716 48 1 0.000002603 -0.000001005 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003138 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 0.000000250 RMS 0.000000056 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= -1.50D-11 DEPred=-1.25D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 8.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00233 0.00294 0.00341 0.00476 0.00692 Eigenvalues --- 0.00876 0.00967 0.01486 0.01596 0.01656 Eigenvalues --- 0.01810 0.01901 0.02046 0.02064 0.02125 Eigenvalues --- 0.02137 0.02158 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02233 Eigenvalues --- 0.02239 0.02241 0.02287 0.02292 0.02440 Eigenvalues --- 0.02490 0.02582 0.03163 0.03540 0.04690 Eigenvalues --- 0.04787 0.04901 0.05273 0.05476 0.05555 Eigenvalues --- 0.05635 0.06057 0.06403 0.06728 0.07213 Eigenvalues --- 0.07308 0.08476 0.08502 0.09359 0.12785 Eigenvalues --- 0.15033 0.15713 0.15753 0.15907 0.15984 Eigenvalues --- 0.15998 0.16001 0.16003 0.16007 0.16014 Eigenvalues --- 0.16023 0.16104 0.16149 0.16985 0.18575 Eigenvalues --- 0.19290 0.20582 0.21172 0.22014 0.22166 Eigenvalues --- 0.22717 0.22960 0.23423 0.23695 0.23970 Eigenvalues --- 0.24297 0.24714 0.24953 0.24976 0.25036 Eigenvalues --- 0.25178 0.25426 0.25805 0.25916 0.27056 Eigenvalues --- 0.28120 0.29570 0.29913 0.30178 0.30623 Eigenvalues --- 0.31885 0.33592 0.34392 0.34468 0.34589 Eigenvalues --- 0.34617 0.34847 0.34885 0.34995 0.35291 Eigenvalues --- 0.35362 0.35392 0.35416 0.35431 0.35458 Eigenvalues --- 0.35657 0.35915 0.36024 0.36627 0.37135 Eigenvalues --- 0.40809 0.41428 0.42273 0.42304 0.42723 Eigenvalues --- 0.43050 0.43743 0.45376 0.46234 0.46493 Eigenvalues --- 0.46814 0.46972 0.47154 0.47364 0.47766 Eigenvalues --- 0.47928 0.48352 0.49532 0.51853 0.52293 Eigenvalues --- 0.52868 0.54229 0.54787 0.56141 0.59465 Eigenvalues --- 0.63900 0.67487 1.25791 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-4.61065391D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32576192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 -0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 -0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 -0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 -0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 -0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 -0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 -0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00001 0.00001 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 -0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55339 0.00000 0.00000 0.00002 0.00002 -1.55337 D15 2.59039 0.00000 0.00000 0.00002 0.00002 2.59041 D16 0.54156 0.00000 0.00000 0.00002 0.00002 0.54158 D17 1.48098 0.00000 0.00000 0.00002 0.00002 1.48100 D18 -0.65842 0.00000 0.00000 0.00002 0.00002 -0.65840 D19 -2.70725 0.00000 0.00000 0.00002 0.00002 -2.70723 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00001 -0.00001 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94593 0.00000 0.00000 0.00001 0.00001 0.94595 D31 3.06814 0.00000 0.00000 0.00001 0.00001 3.06815 D32 -1.10195 0.00000 0.00000 0.00001 0.00001 -1.10194 D33 3.06660 -0.00000 0.00000 0.00001 0.00001 3.06661 D34 -1.09438 0.00000 0.00000 0.00001 0.00001 -1.09437 D35 1.01871 0.00000 0.00000 0.00001 0.00001 1.01872 D36 -1.11842 -0.00000 0.00000 0.00001 0.00001 -1.11841 D37 1.00379 0.00000 0.00000 0.00001 0.00001 1.00380 D38 3.11688 0.00000 0.00000 0.00001 0.00001 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03433 -0.00000 0.00000 -0.00001 -0.00001 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00001 -0.00001 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 -0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 -0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81009 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27575 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28468 D75 -0.29983 -0.00000 0.00000 -0.00003 -0.00003 -0.29985 D76 2.84391 -0.00000 0.00000 -0.00003 -0.00003 2.84389 D77 3.13310 0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02811 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.573230D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995281 7.984997 6.707001 2 9 0 -2.013256 10.796950 2.824106 3 9 0 2.465011 9.474917 0.055344 4 8 0 1.049351 8.394184 4.508636 5 7 0 1.082625 11.161262 5.094712 6 7 0 2.109829 10.877153 5.921971 7 7 0 2.698279 12.493235 4.451688 8 7 0 -0.529509 7.361450 6.476906 9 7 0 3.814717 4.262525 11.911967 10 6 0 3.050876 11.702734 5.498298 11 6 0 1.451392 12.117215 4.223886 12 6 0 -0.144339 10.404383 5.144986 13 6 0 -0.083826 9.167760 4.205480 14 6 0 -1.387558 8.322381 4.373125 15 6 0 -1.376789 7.100102 3.447924 16 6 0 -1.519749 7.874606 5.800606 17 6 0 -2.201344 7.297041 8.062451 18 6 0 -0.888212 7.035641 7.764945 19 6 0 3.015734 4.734953 11.210631 20 6 0 0.111599 6.450095 8.664308 21 6 0 -0.089908 6.416701 10.052587 22 6 0 0.857145 5.851900 10.892022 23 6 0 2.034201 5.314797 10.349164 24 6 0 2.251411 5.349792 8.964340 25 6 0 1.294766 5.913910 8.134130 26 6 0 0.063576 9.644275 2.769434 27 6 0 1.204425 9.322829 2.034227 28 6 0 1.351663 9.799488 0.739535 29 6 0 0.395587 10.598722 0.128780 30 6 0 -0.747994 10.925731 0.851697 31 6 0 -0.893002 10.448032 2.145214 32 1 0 4.024823 11.739417 5.967458 33 1 0 0.788518 12.504033 3.463095 34 1 0 0.848974 7.941032 5.352921 35 1 0 -2.242247 8.957261 4.125854 36 1 0 -2.739487 7.104884 8.980152 37 1 0 -0.985577 6.851407 10.484968 38 1 0 0.697392 5.831424 11.965107 39 1 0 3.163157 4.933108 8.548624 40 1 0 1.454047 5.936091 7.061423 41 1 0 1.973110 8.705237 2.482059 42 1 0 0.544979 10.954418 -0.884946 43 1 0 -1.528242 11.547345 0.425291 44 1 0 -0.975348 11.056830 4.874953 45 1 0 -0.275453 10.079371 6.178279 46 1 0 -0.498773 6.482912 3.651685 47 1 0 -2.274099 6.495431 3.601926 48 1 0 -1.346552 7.413051 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893703 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621612 4.241520 4.796237 0.000000 5 N 5.414560 3.856534 5.490900 2.828658 0.000000 6 N 5.919712 5.157813 6.042329 3.047501 1.349156 7 N 7.604425 5.265450 5.337837 4.418645 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352930 9 N 9.344760 12.619557 13.021915 8.917800 10.076302 10 C 7.199899 5.798033 5.910343 3.991495 2.080886 11 C 6.558506 3.963114 5.038444 3.755487 1.344683 12 C 4.052307 3.005569 5.794573 2.422960 1.442510 13 C 4.016604 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900328 2.441730 3.831675 15 C 3.744882 3.802753 5.648785 2.947188 5.025300 16 C 1.735204 4.200381 7.172681 2.922229 4.251205 17 C 1.714895 6.302778 9.520073 4.939670 5.875724 18 C 2.541705 6.310710 8.753978 4.025337 5.294817 19 C 8.183995 11.505319 12.133054 7.885009 9.079583 20 C 3.979910 7.584071 9.423501 4.682785 5.989992 21 C 4.700392 8.668148 10.762210 5.995309 6.961768 22 C 6.075005 9.888579 11.538851 6.873701 7.864411 23 C 6.759512 10.151966 11.111028 6.675651 7.918076 24 C 6.290283 9.249941 9.820005 5.528704 7.079072 25 C 4.972987 7.936211 8.906011 4.399567 6.067764 26 C 5.254926 2.375896 3.627928 2.357818 2.957470 27 C 6.423562 3.626350 2.351210 2.647476 3.572286 28 C 7.602562 4.082040 1.346480 4.033906 4.571036 29 C 7.848729 3.620304 2.356024 4.946770 5.044695 30 C 6.926962 2.346885 3.614200 4.797123 4.627074 31 C 5.594285 1.355584 4.073177 3.684670 3.620958 32 H 7.995277 6.872213 6.520282 4.708734 3.122896 33 H 6.727685 3.342510 4.857875 4.248770 2.133473 34 H 4.075999 4.769018 5.747060 0.978935 3.239003 35 H 2.859139 2.265269 6.244623 3.361279 4.105007 36 H 2.450968 7.214962 10.599815 6.001004 6.794070 37 H 4.426846 8.678263 11.294531 6.499049 7.204663 38 H 6.776532 10.749975 12.579427 7.892437 8.703902 39 H 7.115614 9.692781 9.656669 5.724397 7.419435 40 H 4.911227 7.321544 7.913942 3.566892 5.595383 41 H 6.561539 4.514795 2.592937 2.248800 3.694722 42 H 8.887551 4.508484 2.599922 5.991654 6.007342 43 H 7.369017 2.559813 4.514188 5.767159 5.363691 44 H 4.107638 2.313172 6.129205 3.365007 2.072306 45 H 3.473242 3.845173 6.735418 2.717106 2.046701 46 H 4.221821 4.646447 5.538030 2.604614 5.144910 47 H 3.518580 4.379054 6.626821 3.933537 5.938517 48 H 4.646180 3.474807 4.927622 3.338422 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431052 6.391818 0.000000 9 N 9.085153 11.164533 7.616793 0.000000 10 C 1.321610 1.358165 5.711705 9.852680 0.000000 11 C 2.203357 1.322123 5.622932 11.242244 2.086688 12 C 2.430739 3.595058 3.343920 9.959346 3.466979 13 C 3.268102 4.342754 2.936114 9.932267 4.233655 14 C 4.599728 5.839200 2.466886 10.018994 5.691440 15 C 5.704693 6.833711 3.156092 10.326839 6.707643 16 C 4.712097 6.398678 1.304333 8.879887 5.969637 17 C 5.998756 8.002772 2.305024 7.760158 7.319209 18 C 5.209800 7.322973 1.376178 6.856056 6.514281 19 C 8.155809 10.294418 6.471120 1.163372 9.010103 20 C 5.577830 7.807473 2.454856 5.389419 6.800969 21 C 6.465018 8.721715 3.724419 4.831549 7.651680 22 C 7.178007 9.432656 4.867730 3.509080 8.254512 23 C 7.109541 9.314033 5.075016 2.592271 8.085188 24 C 6.310925 8.461235 4.238823 3.509214 7.280966 25 C 5.494703 7.669273 2.858276 4.832110 6.598637 26 C 3.955456 4.229446 4.394130 11.252564 4.539594 27 C 4.283716 4.257604 5.156639 11.401318 4.590546 28 C 5.347319 4.780139 6.511548 12.710147 5.399583 29 C 6.047910 5.251581 7.185710 13.808742 6.091070 30 C 5.820412 5.224348 6.662943 13.694752 6.051947 31 C 4.844072 4.732862 5.331291 12.482491 5.326502 32 H 2.100660 2.150703 6.337828 9.554331 1.081679 33 H 3.230893 2.150493 6.104622 12.184571 3.146808 34 H 3.245671 4.995468 1.870688 8.083820 4.361181 35 H 5.084544 6.084249 3.317759 10.924784 6.118691 36 H 6.862824 8.894415 3.349041 7.722185 8.172627 37 H 6.827087 9.044418 4.066043 5.637505 8.043333 38 H 7.998366 10.238884 5.828089 3.490270 9.046037 39 H 6.583348 8.611418 4.881050 3.490887 7.425963 40 H 5.112973 7.166238 2.511534 5.648129 6.184447 41 H 4.070492 4.330617 4.901802 10.585480 4.386829 42 H 6.984901 5.956872 8.262009 14.806539 6.898210 43 H 6.625572 5.913549 7.425714 14.613677 6.835779 44 H 3.262950 3.967108 4.052265 10.891596 4.125074 45 H 2.528186 4.201303 2.746054 9.134570 3.763263 46 H 5.591811 6.854570 2.958825 9.579592 6.576969 47 H 6.618227 7.837110 3.472621 10.541174 7.685544 48 H 6.028577 6.809861 4.157300 11.270440 6.879822 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953195 2.505703 1.501892 2.481009 17 C 7.163180 4.732699 4.781182 3.914677 4.691752 18 C 6.620819 4.331969 4.226436 3.661897 4.345059 19 C 10.283947 8.883724 8.850379 8.888763 9.227558 20 C 7.323158 5.299767 5.225423 4.916013 5.463376 21 C 8.297301 6.323694 6.461967 6.129583 6.763481 22 C 9.169042 7.399762 7.522646 7.323795 7.871662 23 C 9.172328 7.598249 7.554881 7.514455 7.902486 24 C 8.301202 6.773180 6.532761 6.569447 6.830686 25 C 7.334544 5.583041 5.284160 5.209678 5.523113 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558679 3.558897 2.529422 3.631765 3.688051 28 C 4.185990 4.691686 3.804271 4.784156 4.697499 29 C 4.493378 5.048922 4.347064 5.135737 5.137934 30 C 4.198643 4.366754 3.844404 4.425712 4.665963 31 C 3.550104 3.092093 2.557060 3.118744 3.624878 32 H 3.131345 4.454289 5.157421 6.596355 7.553059 33 H 1.080664 2.847369 3.527441 4.801007 5.821620 34 H 4.367852 2.664208 1.921353 2.471336 3.047983 35 H 4.861882 2.744815 2.170122 1.093028 2.158158 36 H 8.081398 5.685946 5.839990 4.953252 5.697589 37 H 8.536317 6.468904 6.753563 6.299204 7.052296 38 H 10.000309 8.254363 8.482526 8.257727 8.857436 39 H 8.558323 7.242867 6.880268 7.044925 7.164085 40 H 6.801317 5.117929 4.578772 4.582144 4.735603 41 H 3.866232 3.802877 2.723067 3.875151 3.838121 42 H 5.317317 6.094078 5.431388 6.189477 6.109231 43 H 4.861307 5.049463 4.694528 5.099567 5.379333 44 H 2.727155 1.090495 2.193534 2.810508 4.225312 45 H 3.309752 1.091109 2.181672 2.753610 4.188535 46 H 5.989652 4.211117 2.772594 2.166578 1.092407 47 H 6.772783 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032128 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451130 2.424764 25 C 4.148633 3.760448 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201494 6.704822 27 C 4.868684 7.214053 6.515480 10.418053 7.307862 28 C 6.128998 8.515351 7.874787 11.750000 8.692423 29 C 6.577152 8.977098 8.523773 12.808450 9.494577 30 C 5.864868 8.202109 7.933818 12.641159 9.044729 31 C 4.514114 6.830388 6.574634 11.406107 7.713062 32 H 6.760687 7.930250 7.035224 8.807476 7.110784 33 H 5.676588 7.563473 7.156860 11.195687 8.010057 34 H 2.411573 4.130463 3.107316 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942312 37 H 4.824471 2.746865 2.727993 4.584371 2.163249 38 H 6.862316 5.077541 4.648186 2.673236 3.408985 39 H 6.175243 5.882382 4.631241 2.673440 3.409785 40 H 3.767089 4.026925 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645631 6.838940 42 H 7.644930 10.048612 9.603721 13.823508 10.567166 43 H 6.510230 8.766092 8.639192 13.541786 9.826111 44 H 3.358534 5.079293 4.952737 9.799779 6.063223 45 H 2.559667 3.873050 3.486728 8.044829 4.416084 46 H 2.756278 4.797542 4.168463 8.517323 5.049755 47 H 2.702843 4.532566 4.420774 9.432604 5.596546 48 H 3.435154 5.726783 5.396694 10.188777 6.502491 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967754 8.999349 8.948746 7.848953 6.649166 27 C 8.626411 9.519899 9.267741 8.056529 6.988397 28 C 10.012707 10.904173 10.626537 9.394507 8.353501 29 C 10.779932 11.772541 11.621582 10.443298 9.318885 30 C 10.267463 11.363466 11.376514 10.290895 9.073315 31 C 8.911966 10.034645 10.110560 9.076336 7.823791 32 H 7.870869 8.303515 8.027308 7.276922 6.788535 33 H 9.013803 9.972188 10.032686 9.142588 8.093490 34 H 5.029110 5.919982 5.767523 4.660870 3.470314 35 H 6.798026 8.064150 8.383623 7.524476 6.151318 36 H 2.940065 4.261570 5.278893 5.290526 4.290614 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173514 8.950664 8.566806 7.304549 6.340155 42 H 11.858481 12.838618 12.658133 11.460025 10.359181 43 H 11.003506 12.152392 12.248221 11.207623 9.956463 44 H 7.008758 8.164217 8.485005 7.726923 6.498097 45 H 5.334776 6.432235 6.740323 6.042855 4.862304 46 H 6.414289 7.393184 7.255114 6.088660 4.861364 47 H 6.810868 7.960171 8.092007 7.109727 5.797916 48 H 7.817831 8.910148 8.888493 7.763999 6.487884 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505312 5.409699 6.183873 6.968695 7.043642 33 H 3.030664 3.512079 3.879366 3.860345 3.416330 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102167 36 H 7.271773 8.289728 9.586770 10.019101 9.199821 37 H 8.272261 9.072985 10.446403 11.099577 10.462145 38 H 9.974966 10.538945 11.924222 12.763888 12.310523 39 H 8.074746 8.095903 9.377901 10.519145 10.509582 40 H 5.839966 6.066713 7.409628 8.421520 8.264756 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740052 3.978428 4.908927 4.961399 4.031807 45 H 3.453183 4.464925 5.683817 6.108720 5.414065 46 H 3.329987 3.685401 4.785854 5.490959 5.257440 47 H 4.009113 4.748894 5.679456 6.002246 5.433260 48 H 2.665062 3.207689 3.966856 4.283291 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360993 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989128 4.939238 0.000000 35 H 2.822375 7.099864 4.712153 3.477652 0.000000 36 H 7.829593 8.735623 8.487376 5.170397 5.219459 37 H 9.082719 8.330945 9.187290 5.557947 6.815582 38 H 10.966892 9.052512 10.808155 6.942221 8.936790 39 H 9.373926 7.330124 9.424459 4.961408 8.060589 40 H 7.073568 6.440826 7.518561 2.702755 5.604250 41 H 3.371261 5.056064 4.098359 3.176403 4.531536 42 H 3.392062 7.725347 4.622346 6.934255 6.071687 43 H 2.137792 7.847869 3.938386 6.552724 4.573020 44 H 2.798015 5.163449 2.683088 3.642087 2.564054 45 H 4.096693 4.614388 3.792525 2.553046 3.056118 46 H 4.259935 7.311400 6.160080 2.614716 3.063811 47 H 4.433113 8.530625 6.745532 3.861261 2.517165 48 H 3.079326 7.764578 5.621801 3.716568 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726922 2.462430 0.000000 39 H 6.304288 4.964000 4.308053 0.000000 40 H 4.757450 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731384 9.990718 7.242125 5.376632 42 H 11.087235 12.184098 13.834455 11.493619 9.442181 43 H 9.715360 11.115009 13.068763 11.478062 9.187953 44 H 5.965125 7.011273 8.965110 8.253669 6.074913 45 H 4.771742 5.428775 7.244229 6.627714 4.575793 46 H 5.813795 6.860505 8.424264 6.308062 3.967220 47 H 5.432618 7.011653 8.900194 7.514948 5.116645 48 H 6.732039 8.111480 9.907128 8.017528 5.634200 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958047 4.510631 0.000000 45 H 4.539419 7.164354 6.068056 1.773115 0.000000 46 H 3.523770 6.454827 6.092447 4.758595 4.400916 47 H 4.916923 6.925445 6.014079 4.910571 4.845287 48 H 3.563210 5.188129 4.585725 4.419877 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432212616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888126288 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000017 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2906. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1728 1607. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2798 2712. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000245 -0.000003011 -0.000001836 2 9 -0.000000536 -0.000001611 -0.000000950 3 9 0.000002122 0.000002575 0.000001282 4 8 0.000000682 0.000000723 0.000000396 5 7 -0.000002176 0.000000573 0.000000912 6 7 -0.000002323 0.000001523 0.000001262 7 7 -0.000002654 0.000002159 0.000001964 8 7 0.000000426 -0.000000842 -0.000000730 9 7 0.000000144 0.000002049 0.000001271 10 6 -0.000002728 0.000002392 0.000001789 11 6 -0.000002385 0.000001030 0.000001102 12 6 -0.000001371 -0.000000295 0.000000004 13 6 -0.000000012 -0.000000175 -0.000000124 14 6 0.000000811 -0.000001253 -0.000000984 15 6 0.000002262 -0.000001204 -0.000001148 16 6 0.000000447 -0.000001703 -0.000001052 17 6 -0.000000363 -0.000002546 -0.000001536 18 6 0.000000009 -0.000001369 -0.000000834 19 6 0.000000075 0.000001509 0.000000876 20 6 0.000000036 -0.000000640 -0.000000481 21 6 -0.000000683 -0.000001048 -0.000000471 22 6 -0.000000695 -0.000000321 -0.000000112 23 6 0.000000193 0.000000702 0.000000452 24 6 0.000000816 0.000001143 0.000000650 25 6 0.000000788 0.000000470 0.000000143 26 6 0.000000539 0.000000115 0.000000006 27 6 0.000001144 0.000001210 0.000000631 28 6 0.000001439 0.000001570 0.000000695 29 6 0.000001128 0.000000796 0.000000331 30 6 0.000000414 -0.000000272 -0.000000200 31 6 0.000000174 -0.000000554 -0.000000448 32 1 -0.000003048 0.000003069 0.000002445 33 1 -0.000002354 0.000000709 0.000000754 34 1 0.000000559 0.000000478 0.000000164 35 1 0.000000357 -0.000002012 -0.000001319 36 1 -0.000000722 -0.000003108 -0.000001878 37 1 -0.000001286 -0.000001863 -0.000000942 38 1 -0.000001228 -0.000000623 -0.000000184 39 1 0.000001395 0.000001989 0.000001008 40 1 0.000001359 0.000000728 0.000000241 41 1 0.000001462 0.000001817 0.000000915 42 1 0.000001355 0.000001081 0.000000458 43 1 0.000000145 -0.000000874 -0.000000575 44 1 -0.000001843 -0.000001031 -0.000000312 45 1 -0.000001703 -0.000000652 -0.000000138 46 1 0.000002728 -0.000000451 -0.000000734 47 1 0.000002743 -0.000001953 -0.000001694 48 1 0.000002601 -0.000001001 -0.000001068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003108 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 0.000000144 RMS 0.000000032 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= 2.05D-11 DEPred=-1.57D-11 R=-1.30D+00 Trust test=-1.30D+00 RLast= 8.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00217 0.00286 0.00329 0.00451 0.00753 Eigenvalues --- 0.00868 0.00965 0.01484 0.01596 0.01656 Eigenvalues --- 0.01810 0.01901 0.02046 0.02065 0.02125 Eigenvalues --- 0.02137 0.02157 0.02170 0.02182 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02233 Eigenvalues --- 0.02238 0.02242 0.02287 0.02290 0.02442 Eigenvalues --- 0.02489 0.02567 0.03165 0.03539 0.04687 Eigenvalues --- 0.04787 0.04895 0.05276 0.05494 0.05561 Eigenvalues --- 0.05635 0.06063 0.06372 0.06752 0.07228 Eigenvalues --- 0.07340 0.08470 0.08507 0.09367 0.12802 Eigenvalues --- 0.15248 0.15712 0.15771 0.15911 0.15984 Eigenvalues --- 0.15998 0.16001 0.16003 0.16007 0.16014 Eigenvalues --- 0.16025 0.16100 0.16161 0.17051 0.18596 Eigenvalues --- 0.19338 0.20592 0.21198 0.22016 0.22142 Eigenvalues --- 0.22672 0.22956 0.23448 0.23680 0.23982 Eigenvalues --- 0.24293 0.24718 0.24949 0.24975 0.25036 Eigenvalues --- 0.25191 0.25408 0.25802 0.25923 0.27146 Eigenvalues --- 0.28182 0.29585 0.29930 0.30173 0.30630 Eigenvalues --- 0.31897 0.33582 0.34390 0.34468 0.34592 Eigenvalues --- 0.34604 0.34848 0.34898 0.34998 0.35292 Eigenvalues --- 0.35362 0.35392 0.35418 0.35431 0.35459 Eigenvalues --- 0.35657 0.35915 0.36040 0.36628 0.37134 Eigenvalues --- 0.40773 0.41414 0.42292 0.42364 0.42757 Eigenvalues --- 0.43079 0.43811 0.45376 0.46239 0.46536 Eigenvalues --- 0.46821 0.46958 0.47165 0.47390 0.47781 Eigenvalues --- 0.47938 0.48407 0.49521 0.51877 0.52330 Eigenvalues --- 0.52896 0.54237 0.54679 0.56131 0.59415 Eigenvalues --- 0.64077 0.67597 1.25806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-2.07096838D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17322996D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 -0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 -0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 -0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 -0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 -0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 -0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09593 D14 -1.55337 -0.00000 0.00000 -0.00002 -0.00002 -1.55339 D15 2.59041 -0.00000 0.00000 -0.00002 -0.00002 2.59039 D16 0.54158 -0.00000 0.00000 -0.00002 -0.00002 0.54156 D17 1.48100 -0.00000 0.00000 -0.00002 -0.00002 1.48098 D18 -0.65840 -0.00000 0.00000 -0.00002 -0.00002 -0.65842 D19 -2.70723 -0.00000 0.00000 -0.00002 -0.00002 -2.70725 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00001 -0.00001 0.94594 D31 3.06815 -0.00000 0.00000 -0.00001 -0.00001 3.06814 D32 -1.10194 -0.00000 0.00000 -0.00001 -0.00001 -1.10195 D33 3.06661 -0.00000 0.00000 -0.00001 -0.00001 3.06660 D34 -1.09437 -0.00000 0.00000 -0.00001 -0.00001 -1.09438 D35 1.01872 0.00000 0.00000 -0.00001 -0.00001 1.01871 D36 -1.11841 -0.00000 0.00000 -0.00001 -0.00001 -1.11842 D37 1.00380 -0.00000 0.00000 -0.00001 -0.00001 1.00379 D38 3.11689 0.00000 0.00000 -0.00001 -0.00001 3.11688 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00001 0.00001 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98310 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 -0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00002 0.00002 2.85479 D74 -0.28468 0.00000 0.00000 0.00002 0.00002 -0.28466 D75 -0.29985 0.00000 0.00000 0.00002 0.00002 -0.29983 D76 2.84389 0.00000 0.00000 0.00002 0.00002 2.84391 D77 3.13309 -0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03254 D103 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.488127D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995286 7.984987 6.706998 2 9 0 -2.013257 10.796962 2.824108 3 9 0 2.464994 9.474900 0.055332 4 8 0 1.049348 8.394187 4.508633 5 7 0 1.082634 11.161254 5.094716 6 7 0 2.109823 10.877147 5.921994 7 7 0 2.698311 12.493203 4.451698 8 7 0 -0.529509 7.361458 6.476906 9 7 0 3.814727 4.262548 11.911970 10 6 0 3.050885 11.702712 5.498324 11 6 0 1.451424 12.117192 4.223883 12 6 0 -0.144337 10.404387 5.144985 13 6 0 -0.083830 9.167764 4.205478 14 6 0 -1.387562 8.322388 4.373126 15 6 0 -1.376798 7.100109 3.447922 16 6 0 -1.519751 7.874610 5.800606 17 6 0 -2.201348 7.297030 8.062447 18 6 0 -0.888213 7.035640 7.764943 19 6 0 3.015742 4.734972 11.210633 20 6 0 0.111600 6.450098 8.664307 21 6 0 -0.089922 6.416674 10.052583 22 6 0 0.857132 5.851878 10.892018 23 6 0 2.034207 5.314810 10.349165 24 6 0 2.251433 5.349836 8.964344 25 6 0 1.294784 5.913948 8.134133 26 6 0 0.063571 9.644277 2.769431 27 6 0 1.204415 9.322824 2.034221 28 6 0 1.351650 9.799479 0.739527 29 6 0 0.395576 10.598717 0.128774 30 6 0 -0.748001 10.925733 0.851694 31 6 0 -0.893006 10.448038 2.145213 32 1 0 4.024826 11.739392 5.967497 33 1 0 0.788564 12.504007 3.463077 34 1 0 0.848971 7.941038 5.352918 35 1 0 -2.242251 8.957269 4.125858 36 1 0 -2.739494 7.104868 8.980145 37 1 0 -0.985607 6.851350 10.484962 38 1 0 0.697367 5.831376 11.965101 39 1 0 3.163193 4.933180 8.548631 40 1 0 1.454079 5.936152 7.061429 41 1 0 1.973098 8.705229 2.482051 42 1 0 0.544966 10.954409 -0.884954 43 1 0 -1.528247 11.547350 0.425289 44 1 0 -0.975340 11.056841 4.874951 45 1 0 -0.275457 10.079374 6.178277 46 1 0 -0.498783 6.482918 3.651680 47 1 0 -2.274109 6.495440 3.601928 48 1 0 -1.346565 7.413059 2.401009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893713 0.000000 3 F 8.733795 5.428508 0.000000 4 O 4.621614 4.241520 4.796237 0.000000 5 N 5.414569 3.856542 5.490911 2.828650 0.000000 6 N 5.919710 5.157821 6.042365 3.047505 1.349156 7 N 7.604435 5.265468 5.337848 4.418626 2.190427 8 N 2.553779 5.229448 7.393937 2.726429 4.352919 9 N 9.344761 12.619556 13.021915 8.917801 10.076280 10 C 7.199900 5.798047 5.910379 3.991488 2.080886 11 C 6.558522 3.963129 5.038438 3.755465 1.344684 12 C 4.052319 3.005569 5.794578 2.422959 1.442509 13 C 4.016609 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985711 5.900324 2.441730 3.831674 15 C 3.744875 3.802754 5.648776 2.947190 5.025299 16 C 1.735204 4.200385 7.172678 2.922229 4.251202 17 C 1.714895 6.302785 9.520072 4.939673 5.875729 18 C 2.541705 6.310715 8.753976 4.025338 5.294813 19 C 8.183996 11.505319 12.133054 7.885009 9.079562 20 C 3.979910 7.584073 9.423500 4.682786 5.989981 21 C 4.700392 8.668160 10.762220 5.995321 6.961779 22 C 6.075004 9.888588 11.538860 6.873711 7.864416 23 C 6.759513 10.151967 11.111027 6.675652 7.918057 24 C 6.290285 9.249933 9.819993 5.528693 7.079032 25 C 4.972989 7.936203 8.905998 4.399554 6.067724 26 C 5.254930 2.375896 3.627928 2.357817 2.957476 27 C 6.423562 3.626350 2.351210 2.647476 3.572295 28 C 7.602562 4.082040 1.346480 4.033905 4.571048 29 C 7.848730 3.620304 2.356024 4.946770 5.044709 30 C 6.926967 2.346885 3.614200 4.797123 4.627087 31 C 5.594291 1.355584 4.073177 3.684670 3.620968 32 H 7.995273 6.872228 6.520330 4.708731 3.122896 33 H 6.727710 3.342526 4.857843 4.248742 2.133473 34 H 4.076001 4.769018 5.747059 0.978935 3.238990 35 H 2.859139 2.265273 6.244621 3.361279 4.105009 36 H 2.450967 7.214969 10.599814 6.001007 6.794078 37 H 4.426845 8.678284 11.294550 6.499069 7.204696 38 H 6.776530 10.749989 12.579443 7.892452 8.703919 39 H 7.115616 9.692767 9.656647 5.724377 7.419377 40 H 4.911231 7.321528 7.913917 3.566863 5.595321 41 H 6.561538 4.514795 2.592937 2.248799 3.694727 42 H 8.887553 4.508484 2.599922 5.991654 6.007356 43 H 7.369023 2.559814 4.514188 5.767159 5.363704 44 H 4.107659 2.313172 6.129206 3.365007 2.072307 45 H 3.473251 3.845170 6.735423 2.717107 2.046700 46 H 4.221814 4.646448 5.538019 2.604616 5.144906 47 H 3.518567 4.379057 6.626812 3.933538 5.938516 48 H 4.646173 3.474807 4.927614 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431035 6.391799 0.000000 9 N 9.085121 11.164485 7.616794 0.000000 10 C 1.321610 1.358164 5.711684 9.852632 0.000000 11 C 2.203357 1.322124 5.622919 11.242211 2.086688 12 C 2.430738 3.595059 3.343918 9.959341 3.466979 13 C 3.268108 4.342750 2.936113 9.932266 4.233657 14 C 4.599727 5.839198 2.466887 10.018996 5.691439 15 C 5.704697 6.833706 3.156096 10.326848 6.707643 16 C 4.712088 6.398672 1.304333 8.879888 5.969628 17 C 5.998748 8.002773 2.305024 7.760159 7.319202 18 C 5.209785 7.322960 1.376178 6.856057 6.514263 19 C 8.155777 10.294373 6.471121 1.163372 9.010057 20 C 5.577808 7.807450 2.454857 5.389419 6.800941 21 C 6.465018 8.721718 3.724422 4.831549 7.651676 22 C 7.178002 9.432649 4.867733 3.509079 8.254500 23 C 7.109511 9.313994 5.075017 2.592271 8.085146 24 C 6.310873 8.461168 4.238821 3.509214 7.280897 25 C 5.494651 7.669212 2.858274 4.832110 6.598573 26 C 3.955474 4.229452 4.394130 11.252564 4.539610 27 C 4.283744 4.257608 5.156637 11.401318 4.590569 28 C 5.347351 4.780153 6.511546 12.710147 5.399615 29 C 6.047939 5.251604 7.185709 13.808742 6.091103 30 C 5.820435 5.224372 6.662943 13.694752 6.051975 31 C 4.844089 4.732878 5.331292 12.482491 5.326523 32 H 2.100660 2.150703 6.337804 9.554271 1.081679 33 H 3.230893 2.150493 6.104612 12.184543 3.146807 34 H 3.245663 4.995444 1.870687 8.083820 4.361165 35 H 5.084544 6.084254 3.317759 10.924785 6.118693 36 H 6.862817 8.894420 3.349041 7.722188 8.172622 37 H 6.827108 9.044448 4.066048 5.637504 8.043354 38 H 7.998373 10.238893 5.828092 3.490269 9.046040 39 H 6.583278 8.611325 4.881047 3.490888 7.425870 40 H 5.112899 7.166151 2.511530 5.648129 6.184359 41 H 4.070520 4.330612 4.901799 10.585480 4.386848 42 H 6.984933 5.956898 8.262008 14.806539 6.898248 43 H 6.625594 5.913577 7.425714 14.613677 6.835808 44 H 3.262947 3.967114 4.052269 10.891593 4.125074 45 H 2.528178 4.201302 2.746049 9.134567 3.763259 46 H 5.591815 6.854558 2.958831 9.579604 6.576966 47 H 6.618227 7.837106 3.472624 10.541183 7.685543 48 H 6.028587 6.809861 4.157304 11.270449 6.879829 11 12 13 14 15 11 C 0.000000 12 C 2.515668 0.000000 13 C 3.325127 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811375 3.913724 2.553596 1.532998 0.000000 16 C 5.414189 2.953198 2.505704 1.501892 2.481009 17 C 7.163189 4.732710 4.781186 3.914677 4.691747 18 C 6.620814 4.331973 4.226438 3.661897 4.345059 19 C 10.283917 8.883719 8.850378 8.888765 9.227565 20 C 7.323145 5.299768 5.225425 4.916014 5.463379 21 C 8.297313 6.323712 6.461979 6.129588 6.763481 22 C 9.169044 7.399776 7.522655 7.323799 7.871664 23 C 9.172302 7.598246 7.554881 7.514457 7.902493 24 C 8.301150 6.773161 6.532751 6.569447 6.830697 25 C 7.334495 5.583020 5.284149 5.209677 5.523124 26 C 3.186986 2.502849 1.520204 2.534761 3.001300 27 C 3.558670 3.558900 2.529422 3.631762 3.688045 28 C 4.185988 4.691690 3.804272 4.784153 4.697492 29 C 4.493385 5.048925 4.347065 5.135735 5.137929 30 C 4.198656 4.366756 3.844404 4.425712 4.665960 31 C 3.550113 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454288 5.157425 6.596353 7.553062 33 H 1.080664 2.847371 3.527427 4.801005 5.821609 34 H 4.367829 2.664205 1.921353 2.471336 3.047986 35 H 4.861888 2.744815 2.170122 1.093028 2.158158 36 H 8.081412 5.685958 5.839995 4.953252 5.697583 37 H 8.536353 6.468938 6.753584 6.299211 7.052293 38 H 10.000326 8.254385 8.482541 8.257732 8.857436 39 H 8.558249 7.242835 6.880250 7.044922 7.164100 40 H 6.801244 5.117892 4.578748 4.582141 4.735619 41 H 3.866216 3.802880 2.723067 3.875148 3.838115 42 H 5.317326 6.094081 5.431388 6.189475 6.109224 43 H 4.861324 5.049465 4.694528 5.099567 5.379331 44 H 2.727163 1.090495 2.193535 2.810514 4.225317 45 H 3.309754 1.091108 2.181671 2.753606 4.188532 46 H 5.989638 4.211118 2.772594 2.166578 1.092407 47 H 6.772778 4.711351 3.507551 2.172200 1.092936 48 H 5.768924 4.233533 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716916 3.032126 2.500736 3.716766 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760037 2.451130 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217350 5.715420 10.201494 6.704823 27 C 4.868682 7.214054 6.515480 10.418053 7.307862 28 C 6.128996 8.515351 7.874787 11.750000 8.692423 29 C 6.577151 8.977100 8.523773 12.808450 9.494578 30 C 5.864868 8.202113 7.933820 12.641159 9.044730 31 C 4.514116 6.830393 6.574637 11.406107 7.713063 32 H 6.760675 7.930235 7.035200 8.807418 7.110748 33 H 5.676590 7.563490 7.156861 11.195662 8.010049 34 H 2.411573 4.130465 3.107317 7.020440 3.705660 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611673 2.942314 37 H 4.824475 2.746860 2.727994 4.584370 2.163250 38 H 6.862318 5.077538 4.648187 2.673236 3.408985 39 H 6.175241 5.882385 4.631241 2.673441 3.409786 40 H 3.767088 4.026930 2.681443 4.593204 2.153046 41 H 4.889042 7.109842 6.235670 9.645631 6.838939 42 H 7.644929 10.048614 9.603722 13.823508 10.567167 43 H 6.510232 8.766097 8.639195 13.541786 9.826113 44 H 3.358544 5.079312 4.952747 9.799777 6.063229 45 H 2.559665 3.873060 3.486731 8.044827 4.416085 46 H 2.756277 4.797538 4.168464 8.517334 5.049760 47 H 2.702842 4.532557 4.420772 9.432612 5.596548 48 H 3.435154 5.726778 5.396695 10.188785 6.502495 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967765 8.999359 8.948746 7.848943 6.649155 27 C 8.626421 9.519908 9.267741 8.056518 6.988385 28 C 10.012718 10.904182 10.626537 9.394496 8.353489 29 C 10.779943 11.772551 11.621582 10.443288 9.318874 30 C 10.267475 11.363475 11.376515 10.290885 9.073305 31 C 8.911977 10.034654 10.110561 9.076327 7.823782 32 H 7.870858 8.303494 8.027255 7.276842 6.788463 33 H 9.013819 9.972196 10.032666 9.142542 8.093447 34 H 5.029121 5.919990 5.767524 4.660861 3.470302 35 H 6.798030 8.064152 8.383623 7.524474 6.151316 36 H 2.940062 4.261568 5.278896 5.290532 4.290621 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173524 8.950673 8.566806 7.304537 6.340141 42 H 11.858492 12.838627 12.658133 11.460015 10.359170 43 H 11.003517 12.152401 12.248222 11.207614 9.956454 44 H 7.008780 8.164233 8.485005 7.726908 6.498082 45 H 5.334796 6.432250 6.740321 6.042836 4.862283 46 H 6.414290 7.393187 7.255124 6.088675 4.861378 47 H 6.810861 7.960167 8.092013 7.109743 5.797932 48 H 7.817833 8.910152 8.888501 7.764009 6.487894 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505332 5.409730 6.183915 6.968737 7.043675 33 H 3.030646 3.512049 3.879338 3.860330 3.416329 34 H 3.192536 3.612399 4.998987 5.878819 5.632028 35 H 2.762008 4.048220 5.009260 5.062525 4.102168 36 H 7.271777 8.289729 9.586771 10.019103 9.199825 37 H 8.272281 9.073004 10.446423 11.099597 10.462166 38 H 9.974981 10.538960 11.924237 12.763904 12.310539 39 H 8.074728 8.095883 9.377881 10.519125 10.509565 40 H 5.839944 6.066687 7.409604 8.421499 8.264737 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084902 44 H 2.740052 3.978428 4.908928 4.961399 4.031807 45 H 3.453184 4.464929 5.683821 6.108722 5.414066 46 H 3.329984 3.685393 4.785845 5.490951 5.257436 47 H 4.009111 4.748888 5.679449 6.002241 5.433258 48 H 2.665061 3.207684 3.966849 4.283284 3.885554 31 32 33 34 35 31 C 0.000000 32 H 6.361016 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989113 4.939214 0.000000 35 H 2.822376 7.099865 4.712161 3.477651 0.000000 36 H 7.829598 8.735610 8.487398 5.170400 5.219458 37 H 9.082740 8.330959 9.187332 5.557965 6.815589 38 H 10.966907 9.052506 10.808178 6.942234 8.936793 39 H 9.373909 7.330018 9.424390 4.961391 8.060585 40 H 7.073549 6.440731 7.518494 2.702726 5.604246 41 H 3.371261 5.056092 4.098323 3.176402 4.531534 42 H 3.392062 7.725394 4.622334 6.934254 6.071687 43 H 2.137792 7.847902 3.938396 6.552723 4.573022 44 H 2.798015 5.163448 2.683101 3.642086 2.564060 45 H 4.096692 4.614382 3.792531 2.553044 3.056112 46 H 4.259933 7.311399 6.160060 2.614721 3.063811 47 H 4.433113 8.530623 6.745526 3.861263 2.517166 48 H 3.079325 7.764588 5.621789 3.716572 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324836 0.000000 38 H 4.726917 2.462429 0.000000 39 H 6.304295 4.963999 4.308053 0.000000 40 H 4.757459 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731403 9.990734 7.242104 5.376604 42 H 11.087237 12.184118 13.834471 11.493599 9.442160 43 H 9.715365 11.115030 13.068778 11.478045 9.187935 44 H 5.965145 7.011311 8.965136 8.253641 6.074884 45 H 4.771754 5.428811 7.244253 6.627684 4.575755 46 H 5.813790 6.860502 8.424266 6.308081 3.967242 47 H 5.432606 7.011638 8.900186 7.514970 5.116672 48 H 6.732032 8.111479 9.907130 8.017541 5.634214 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958047 4.510631 0.000000 45 H 4.539423 7.164357 6.068056 1.773115 0.000000 46 H 3.523761 6.454819 6.092443 4.758599 4.400916 47 H 4.916916 6.925439 6.014078 4.910577 4.845283 48 H 3.563206 5.188122 4.585721 4.419880 4.745972 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326837 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432014741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887928642 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000015 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2392. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2564 458. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2392. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1393 610. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000218 -0.000003025 -0.000001882 2 9 -0.000000415 -0.000001668 -0.000000959 3 9 0.000002193 0.000002578 0.000001229 4 8 0.000000642 0.000000747 0.000000256 5 7 -0.000002010 0.000000998 0.000000634 6 7 -0.000002052 0.000001347 0.000001345 7 7 -0.000003031 0.000002162 0.000001661 8 7 0.000000315 -0.000000866 -0.000000593 9 7 0.000000108 0.000002068 0.000001231 10 6 -0.000002757 0.000002183 0.000002127 11 6 -0.000002478 0.000001129 0.000001161 12 6 -0.000001498 -0.000000531 -0.000000067 13 6 0.000000216 -0.000000108 -0.000000196 14 6 0.000000752 -0.000001343 -0.000000917 15 6 0.000002316 -0.000001083 -0.000001047 16 6 0.000000380 -0.000001682 -0.000001127 17 6 -0.000000379 -0.000002488 -0.000001621 18 6 0.000000100 -0.000001421 -0.000000821 19 6 0.000000264 0.000001400 0.000001023 20 6 0.000000038 -0.000000636 -0.000000362 21 6 -0.000000697 -0.000000981 -0.000000655 22 6 -0.000000566 -0.000000353 -0.000000112 23 6 -0.000000062 0.000000822 0.000000480 24 6 0.000000779 0.000001143 0.000000505 25 6 0.000000763 0.000000420 0.000000166 26 6 0.000000445 0.000000174 0.000000027 27 6 0.000001258 0.000001231 0.000000518 28 6 0.000001307 0.000001542 0.000000898 29 6 0.000001163 0.000000829 0.000000257 30 6 0.000000505 -0.000000283 -0.000000263 31 6 -0.000000002 -0.000000574 -0.000000284 32 1 -0.000002968 0.000003102 0.000002455 33 1 -0.000002258 0.000000667 0.000000886 34 1 0.000000588 0.000000367 0.000000322 35 1 0.000000330 -0.000001981 -0.000001350 36 1 -0.000000648 -0.000003137 -0.000001832 37 1 -0.000001290 -0.000001821 -0.000000947 38 1 -0.000001207 -0.000000610 -0.000000185 39 1 0.000001396 0.000001952 0.000001030 40 1 0.000001331 0.000000720 0.000000231 41 1 0.000001434 0.000001834 0.000000903 42 1 0.000001343 0.000001083 0.000000475 43 1 0.000000121 -0.000000871 -0.000000576 44 1 -0.000001870 -0.000001019 -0.000000422 45 1 -0.000001719 -0.000000568 -0.000000066 46 1 0.000002716 -0.000000456 -0.000000748 47 1 0.000002724 -0.000001991 -0.000001713 48 1 0.000002602 -0.000001003 -0.000001077 ------------------------------------------------------------------- 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 0.000000204 RMS 0.000000047 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= 3.14D-11 DEPred=-9.49D-12 R=-3.31D+00 Trust test=-3.31D+00 RLast= 7.54D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00232 0.00294 0.00340 0.00476 0.00693 Eigenvalues --- 0.00876 0.00967 0.01488 0.01597 0.01656 Eigenvalues --- 0.01810 0.01901 0.02046 0.02064 0.02125 Eigenvalues --- 0.02137 0.02158 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02233 Eigenvalues --- 0.02239 0.02242 0.02287 0.02292 0.02440 Eigenvalues --- 0.02490 0.02583 0.03164 0.03541 0.04690 Eigenvalues --- 0.04788 0.04899 0.05272 0.05479 0.05556 Eigenvalues --- 0.05635 0.06057 0.06406 0.06732 0.07214 Eigenvalues --- 0.07312 0.08478 0.08500 0.09360 0.12787 Eigenvalues --- 0.15085 0.15715 0.15757 0.15907 0.15984 Eigenvalues --- 0.15998 0.16001 0.16003 0.16007 0.16014 Eigenvalues --- 0.16024 0.16103 0.16152 0.16994 0.18580 Eigenvalues --- 0.19295 0.20584 0.21188 0.22014 0.22170 Eigenvalues --- 0.22718 0.22958 0.23427 0.23700 0.23970 Eigenvalues --- 0.24304 0.24714 0.24954 0.24976 0.25041 Eigenvalues --- 0.25179 0.25425 0.25805 0.25915 0.27098 Eigenvalues --- 0.28114 0.29571 0.29910 0.30178 0.30623 Eigenvalues --- 0.31893 0.33596 0.34393 0.34469 0.34590 Eigenvalues --- 0.34619 0.34847 0.34885 0.34996 0.35291 Eigenvalues --- 0.35362 0.35392 0.35415 0.35431 0.35458 Eigenvalues --- 0.35657 0.35915 0.36032 0.36630 0.37138 Eigenvalues --- 0.40840 0.41430 0.42281 0.42308 0.42732 Eigenvalues --- 0.43067 0.43750 0.45376 0.46233 0.46490 Eigenvalues --- 0.46821 0.46970 0.47151 0.47375 0.47774 Eigenvalues --- 0.47934 0.48364 0.49532 0.51864 0.52305 Eigenvalues --- 0.52899 0.54236 0.54801 0.56147 0.59472 Eigenvalues --- 0.63914 0.67493 1.25801 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-3.22420204D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32018839D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 -0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 -0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 -0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 -0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 -0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09593 0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55339 0.00000 0.00000 0.00002 0.00002 -1.55337 D15 2.59039 0.00000 0.00000 0.00002 0.00002 2.59041 D16 0.54156 0.00000 0.00000 0.00002 0.00002 0.54158 D17 1.48098 0.00000 0.00000 0.00002 0.00002 1.48100 D18 -0.65842 0.00000 0.00000 0.00002 0.00002 -0.65840 D19 -2.70725 0.00000 0.00000 0.00002 0.00002 -2.70723 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00001 0.00001 0.94595 D31 3.06814 0.00000 0.00000 0.00001 0.00001 3.06815 D32 -1.10195 0.00000 0.00000 0.00001 0.00001 -1.10194 D33 3.06660 0.00000 0.00000 0.00001 0.00001 3.06661 D34 -1.09438 0.00000 0.00000 0.00001 0.00001 -1.09437 D35 1.01871 -0.00000 0.00000 0.00001 0.00001 1.01872 D36 -1.11842 -0.00000 0.00000 0.00001 0.00001 -1.11841 D37 1.00379 0.00000 0.00000 0.00001 0.00001 1.00380 D38 3.11688 -0.00000 0.00000 0.00001 0.00001 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 -0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28468 D75 -0.29983 -0.00000 0.00000 -0.00002 -0.00002 -0.29985 D76 2.84391 -0.00000 0.00000 -0.00002 -0.00002 2.84389 D77 3.13310 0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 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=-1.081459D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995281 7.984997 6.707001 2 9 0 -2.013256 10.796951 2.824106 3 9 0 2.465011 9.474916 0.055343 4 8 0 1.049351 8.394185 4.508636 5 7 0 1.082625 11.161262 5.094712 6 7 0 2.109829 10.877153 5.921972 7 7 0 2.698280 12.493234 4.451688 8 7 0 -0.529509 7.361451 6.476906 9 7 0 3.814717 4.262525 11.911967 10 6 0 3.050876 11.702733 5.498299 11 6 0 1.451394 12.117215 4.223886 12 6 0 -0.144339 10.404383 5.144986 13 6 0 -0.083826 9.167760 4.205480 14 6 0 -1.387557 8.322382 4.373125 15 6 0 -1.376789 7.100102 3.447924 16 6 0 -1.519749 7.874606 5.800606 17 6 0 -2.201344 7.297041 8.062451 18 6 0 -0.888212 7.035641 7.764945 19 6 0 3.015734 4.734954 11.210631 20 6 0 0.111599 6.450095 8.664308 21 6 0 -0.089908 6.416700 10.052587 22 6 0 0.857144 5.851899 10.892022 23 6 0 2.034201 5.314797 10.349164 24 6 0 2.251412 5.349794 8.964340 25 6 0 1.294766 5.913912 8.134130 26 6 0 0.063576 9.644275 2.769434 27 6 0 1.204425 9.322829 2.034227 28 6 0 1.351662 9.799487 0.739535 29 6 0 0.395586 10.598722 0.128780 30 6 0 -0.747995 10.925730 0.851696 31 6 0 -0.893003 10.448032 2.145214 32 1 0 4.024823 11.739416 5.967460 33 1 0 0.788519 12.504032 3.463094 34 1 0 0.848975 7.941033 5.352921 35 1 0 -2.242247 8.957261 4.125855 36 1 0 -2.739487 7.104884 8.980152 37 1 0 -0.985579 6.851404 10.484968 38 1 0 0.697390 5.831421 11.965106 39 1 0 3.163159 4.933111 8.548625 40 1 0 1.454049 5.936094 7.061423 41 1 0 1.973110 8.705237 2.482058 42 1 0 0.544978 10.954417 -0.884947 43 1 0 -1.528243 11.547345 0.425291 44 1 0 -0.975348 11.056830 4.874953 45 1 0 -0.275453 10.079371 6.178279 46 1 0 -0.498773 6.482913 3.651685 47 1 0 -2.274099 6.495431 3.601926 48 1 0 -1.346552 7.413051 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893703 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621612 4.241520 4.796238 0.000000 5 N 5.414560 3.856534 5.490900 2.828658 0.000000 6 N 5.919712 5.157813 6.042330 3.047501 1.349156 7 N 7.604425 5.265451 5.337837 4.418644 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352930 9 N 9.344760 12.619557 13.021915 8.917801 10.076302 10 C 7.199899 5.798033 5.910345 3.991495 2.080886 11 C 6.558506 3.963115 5.038444 3.755486 1.344683 12 C 4.052307 3.005569 5.794574 2.422960 1.442510 13 C 4.016604 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900327 2.441730 3.831675 15 C 3.744882 3.802753 5.648785 2.947188 5.025300 16 C 1.735204 4.200381 7.172681 2.922229 4.251205 17 C 1.714895 6.302777 9.520073 4.939670 5.875724 18 C 2.541705 6.310710 8.753978 4.025337 5.294817 19 C 8.183995 11.505319 12.133054 7.885009 9.079583 20 C 3.979910 7.584071 9.423501 4.682785 5.989992 21 C 4.700392 8.668148 10.762211 5.995310 6.961769 22 C 6.075005 9.888579 11.538852 6.873701 7.864412 23 C 6.759512 10.151966 11.111028 6.675652 7.918075 24 C 6.290284 9.249940 9.820005 5.528704 7.079071 25 C 4.972987 7.936211 8.906011 4.399567 6.067763 26 C 5.254926 2.375896 3.627928 2.357818 2.957470 27 C 6.423562 3.626350 2.351210 2.647476 3.572287 28 C 7.602562 4.082040 1.346480 4.033906 4.571037 29 C 7.848728 3.620304 2.356024 4.946770 5.044696 30 C 6.926962 2.346885 3.614200 4.797123 4.627075 31 C 5.594285 1.355584 4.073177 3.684670 3.620958 32 H 7.995277 6.872213 6.520284 4.708734 3.122896 33 H 6.727686 3.342511 4.857874 4.248769 2.133473 34 H 4.075999 4.769018 5.747060 0.978935 3.239003 35 H 2.859139 2.265269 6.244622 3.361279 4.105007 36 H 2.450968 7.214961 10.599815 6.001004 6.794070 37 H 4.426846 8.678264 11.294532 6.499050 7.204665 38 H 6.776532 10.749976 12.579428 7.892438 8.703903 39 H 7.115614 9.692781 9.656668 5.724396 7.419433 40 H 4.911228 7.321543 7.913942 3.566891 5.595381 41 H 6.561539 4.514795 2.592937 2.248800 3.694723 42 H 8.887551 4.508484 2.599922 5.991654 6.007342 43 H 7.369017 2.559813 4.514188 5.767159 5.363691 44 H 4.107638 2.313172 6.129205 3.365007 2.072306 45 H 3.473242 3.845173 6.735418 2.717106 2.046701 46 H 4.221821 4.646447 5.538030 2.604614 5.144910 47 H 3.518580 4.379054 6.626820 3.933537 5.938517 48 H 4.646180 3.474807 4.927622 3.338423 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431052 6.391817 0.000000 9 N 9.085153 11.164532 7.616793 0.000000 10 C 1.321610 1.358165 5.711704 9.852679 0.000000 11 C 2.203357 1.322123 5.622932 11.242243 2.086688 12 C 2.430739 3.595058 3.343920 9.959346 3.466979 13 C 3.268102 4.342754 2.936114 9.932267 4.233655 14 C 4.599728 5.839200 2.466886 10.018994 5.691440 15 C 5.704694 6.833711 3.156092 10.326840 6.707643 16 C 4.712096 6.398678 1.304333 8.879887 5.969637 17 C 5.998755 8.002772 2.305024 7.760158 7.319209 18 C 5.209800 7.322972 1.376178 6.856056 6.514281 19 C 8.155808 10.294417 6.471120 1.163372 9.010102 20 C 5.577829 7.807472 2.454856 5.389419 6.800969 21 C 6.465019 8.721716 3.724419 4.831549 7.651680 22 C 7.178008 9.432657 4.867731 3.509080 8.254512 23 C 7.109540 9.314032 5.075016 2.592271 8.085188 24 C 6.310924 8.461233 4.238822 3.509214 7.280963 25 C 5.494701 7.669271 2.858276 4.832110 6.598635 26 C 3.955456 4.229446 4.394130 11.252565 4.539595 27 C 4.283718 4.257604 5.156639 11.401318 4.590547 28 C 5.347320 4.780140 6.511548 12.710147 5.399585 29 C 6.047911 5.251582 7.185710 13.808742 6.091071 30 C 5.820413 5.224348 6.662943 13.694752 6.051948 31 C 4.844073 4.732862 5.331291 12.482492 5.326503 32 H 2.100660 2.150703 6.337828 9.554330 1.081679 33 H 3.230893 2.150493 6.104621 12.184571 3.146808 34 H 3.245670 4.995467 1.870688 8.083820 4.361181 35 H 5.084544 6.084249 3.317759 10.924785 6.118691 36 H 6.862824 8.894415 3.349041 7.722185 8.172627 37 H 6.827089 9.044420 4.066043 5.637505 8.043335 38 H 7.998367 10.238885 5.828089 3.490270 9.046038 39 H 6.583346 8.611415 4.881049 3.490887 7.425960 40 H 5.112970 7.166235 2.511534 5.648129 6.184444 41 H 4.070494 4.330617 4.901802 10.585480 4.386830 42 H 6.984903 5.956873 8.262009 14.806540 6.898212 43 H 6.625573 5.913550 7.425714 14.613677 6.835780 44 H 3.262950 3.967109 4.052265 10.891597 4.125074 45 H 2.528185 4.201303 2.746054 9.134570 3.763263 46 H 5.591812 6.854569 2.958826 9.579593 6.576969 47 H 6.618227 7.837110 3.472621 10.541174 7.685544 48 H 6.028577 6.809861 4.157300 11.270440 6.879822 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953195 2.505703 1.501892 2.481009 17 C 7.163180 4.732700 4.781182 3.914677 4.691752 18 C 6.620819 4.331969 4.226436 3.661897 4.345059 19 C 10.283946 8.883724 8.850379 8.888763 9.227558 20 C 7.323158 5.299767 5.225424 4.916013 5.463376 21 C 8.297302 6.323695 6.461968 6.129584 6.763481 22 C 9.169043 7.399763 7.522646 7.323795 7.871662 23 C 9.172327 7.598250 7.554881 7.514455 7.902486 24 C 8.301200 6.773180 6.532761 6.569447 6.830686 25 C 7.334542 5.583040 5.284160 5.209678 5.523114 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558678 3.558897 2.529422 3.631764 3.688050 28 C 4.185990 4.691687 3.804271 4.784156 4.697499 29 C 4.493378 5.048922 4.347064 5.135737 5.137934 30 C 4.198643 4.366754 3.844404 4.425712 4.665963 31 C 3.550104 3.092093 2.557060 3.118744 3.624878 32 H 3.131345 4.454289 5.157421 6.596355 7.553060 33 H 1.080664 2.847369 3.527440 4.801007 5.821619 34 H 4.367851 2.664208 1.921353 2.471336 3.047983 35 H 4.861882 2.744815 2.170122 1.093028 2.158158 36 H 8.081399 5.685946 5.839991 4.953252 5.697589 37 H 8.536319 6.468906 6.753565 6.299205 7.052296 38 H 10.000311 8.254364 8.482527 8.257728 8.857436 39 H 8.558320 7.242866 6.880267 7.044925 7.164086 40 H 6.801314 5.117928 4.578771 4.582144 4.735603 41 H 3.866232 3.802877 2.723067 3.875151 3.838121 42 H 5.317317 6.094078 5.431388 6.189477 6.109230 43 H 4.861307 5.049463 4.694528 5.099567 5.379332 44 H 2.727155 1.090495 2.193534 2.810508 4.225312 45 H 3.309752 1.091109 2.181672 2.753610 4.188534 46 H 5.989651 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233532 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032128 2.500736 3.716767 1.403224 22 C 5.971891 4.410131 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451130 2.424764 25 C 4.148633 3.760448 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201495 6.704822 27 C 4.868684 7.214053 6.515480 10.418054 7.307862 28 C 6.128998 8.515351 7.874787 11.750000 8.692424 29 C 6.577152 8.977098 8.523773 12.808450 9.494578 30 C 5.864867 8.202109 7.933818 12.641159 9.044729 31 C 4.514114 6.830388 6.574634 11.406108 7.713062 32 H 6.760686 7.930249 7.035224 8.807475 7.110783 33 H 5.676588 7.563473 7.156860 11.195687 8.010057 34 H 2.411573 4.130463 3.107316 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824471 2.746864 2.727993 4.584371 2.163250 38 H 6.862316 5.077541 4.648186 2.673236 3.408985 39 H 6.175243 5.882382 4.631241 2.673440 3.409785 40 H 3.767089 4.026925 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235672 9.645631 6.838940 42 H 7.644930 10.048612 9.603721 13.823508 10.567167 43 H 6.510230 8.766092 8.639192 13.541786 9.826111 44 H 3.358535 5.079294 4.952738 9.799780 6.063224 45 H 2.559667 3.873050 3.486728 8.044830 4.416084 46 H 2.756278 4.797542 4.168463 8.517324 5.049755 47 H 2.702843 4.532566 4.420773 9.432604 5.596546 48 H 3.435154 5.726782 5.396694 10.188777 6.502491 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967754 8.999350 8.948746 7.848953 6.649166 27 C 8.626411 9.519900 9.267741 8.056529 6.988397 28 C 10.012708 10.904173 10.626537 9.394507 8.353501 29 C 10.779933 11.772542 11.621583 10.443298 9.318884 30 C 10.267464 11.363466 11.376515 10.290894 9.073315 31 C 8.911966 10.034645 10.110560 9.076336 7.823791 32 H 7.870870 8.303515 8.027307 7.276920 6.788533 33 H 9.013804 9.972189 10.032686 9.142587 8.093488 34 H 5.029110 5.919982 5.767523 4.660869 3.470313 35 H 6.798027 8.064150 8.383623 7.524476 6.151318 36 H 2.940065 4.261570 5.278893 5.290527 4.290615 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173515 8.950665 8.566806 7.304549 6.340154 42 H 11.858482 12.838619 12.658134 11.460025 10.359181 43 H 11.003506 12.152392 12.248221 11.207623 9.956463 44 H 7.008759 8.164218 8.485006 7.726923 6.498097 45 H 5.334777 6.432237 6.740323 6.042854 4.862303 46 H 6.414289 7.393184 7.255114 6.088661 4.861364 47 H 6.810867 7.960170 8.092007 7.109728 5.797917 48 H 7.817831 8.910149 8.888493 7.763999 6.487884 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505313 5.409701 6.183875 6.968696 7.043643 33 H 3.030664 3.512078 3.879365 3.860344 3.416330 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102167 36 H 7.271774 8.289728 9.586770 10.019101 9.199821 37 H 8.272262 9.072986 10.446404 11.099578 10.462146 38 H 9.974967 10.538946 11.924223 12.763889 12.310524 39 H 8.074746 8.095902 9.377901 10.519144 10.509582 40 H 5.839965 6.066712 7.409627 8.421519 8.264755 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740052 3.978428 4.908927 4.961399 4.031807 45 H 3.453183 4.464926 5.683817 6.108720 5.414065 46 H 3.329987 3.685401 4.785854 5.490958 5.257440 47 H 4.009113 4.748893 5.679456 6.002246 5.433260 48 H 2.665062 3.207689 3.966855 4.283290 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360994 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989127 4.939237 0.000000 35 H 2.822374 7.099864 4.712153 3.477652 0.000000 36 H 7.829593 8.735623 8.487376 5.170398 5.219459 37 H 9.082720 8.330947 9.187292 5.557948 6.815583 38 H 10.966893 9.052513 10.808157 6.942221 8.936790 39 H 9.373925 7.330120 9.424456 4.961407 8.060589 40 H 7.073567 6.440822 7.518558 2.702753 5.604250 41 H 3.371261 5.056065 4.098358 3.176403 4.531536 42 H 3.392062 7.725349 4.622346 6.934255 6.071687 43 H 2.137792 7.847870 3.938386 6.552724 4.573020 44 H 2.798015 5.163449 2.683089 3.642087 2.564054 45 H 4.096693 4.614388 3.792525 2.553046 3.056117 46 H 4.259935 7.311400 6.160079 2.614716 3.063811 47 H 4.433113 8.530625 6.745531 3.861261 2.517165 48 H 3.079326 7.764578 5.621801 3.716568 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324848 0.000000 38 H 4.726922 2.462430 0.000000 39 H 6.304288 4.964000 4.308053 0.000000 40 H 4.757451 4.302352 4.962821 2.477660 0.000000 41 H 8.185043 8.731385 9.990719 7.242125 5.376631 42 H 11.087235 12.184099 13.834456 11.493618 9.442181 43 H 9.715360 11.115010 13.068763 11.478061 9.187952 44 H 5.965126 7.011275 8.965112 8.253668 6.074912 45 H 4.771743 5.428777 7.244231 6.627713 4.575791 46 H 5.813795 6.860504 8.424264 6.308062 3.967221 47 H 5.432618 7.011652 8.900194 7.514948 5.116646 48 H 6.732038 8.111480 9.907128 8.017528 5.634201 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958047 4.510631 0.000000 45 H 4.539419 7.164354 6.068056 1.773115 0.000000 46 H 3.523770 6.454827 6.092446 4.758595 4.400916 47 H 4.916923 6.925444 6.014079 4.910571 4.845287 48 H 3.563210 5.188128 4.585724 4.419877 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432081951 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887995633 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000014 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 412. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 412. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2390 71. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000286 -0.000003003 -0.000001859 2 9 -0.000000529 -0.000001610 -0.000000966 3 9 0.000002124 0.000002573 0.000001277 4 8 0.000000655 0.000000743 0.000000384 5 7 -0.000002079 0.000000626 0.000000877 6 7 -0.000002355 0.000001547 0.000001232 7 7 -0.000002713 0.000002238 0.000001840 8 7 0.000000378 -0.000000851 -0.000000657 9 7 0.000000100 0.000002077 0.000001233 10 6 -0.000002749 0.000002264 0.000001920 11 6 -0.000002438 0.000000988 0.000001130 12 6 -0.000001358 -0.000000289 0.000000018 13 6 0.000000012 -0.000000158 -0.000000135 14 6 0.000000791 -0.000001264 -0.000000989 15 6 0.000002277 -0.000001201 -0.000001146 16 6 0.000000497 -0.000001709 -0.000001031 17 6 -0.000000322 -0.000002563 -0.000001521 18 6 0.000000064 -0.000001361 -0.000000911 19 6 0.000000326 0.000001357 0.000001093 20 6 0.000000027 -0.000000642 -0.000000471 21 6 -0.000000688 -0.000001036 -0.000000542 22 6 -0.000000829 -0.000000261 -0.000000053 23 6 0.000000083 0.000000769 0.000000377 24 6 0.000000825 0.000001162 0.000000467 25 6 0.000000731 0.000000492 0.000000152 26 6 0.000000539 0.000000119 0.000000012 27 6 0.000001124 0.000001212 0.000000647 28 6 0.000001453 0.000001559 0.000000700 29 6 0.000001116 0.000000803 0.000000324 30 6 0.000000406 -0.000000269 -0.000000195 31 6 0.000000186 -0.000000564 -0.000000430 32 1 -0.000003012 0.000003084 0.000002452 33 1 -0.000002325 0.000000697 0.000000771 34 1 0.000000562 0.000000472 0.000000165 35 1 0.000000355 -0.000002018 -0.000001318 36 1 -0.000000727 -0.000003114 -0.000001872 37 1 -0.000001283 -0.000001876 -0.000000939 38 1 -0.000001215 -0.000000644 -0.000000160 39 1 0.000001429 0.000001984 0.000001024 40 1 0.000001366 0.000000734 0.000000261 41 1 0.000001464 0.000001815 0.000000912 42 1 0.000001356 0.000001081 0.000000455 43 1 0.000000147 -0.000000872 -0.000000577 44 1 -0.000001838 -0.000001039 -0.000000309 45 1 -0.000001705 -0.000000643 -0.000000145 46 1 0.000002721 -0.000000449 -0.000000736 47 1 0.000002737 -0.000001957 -0.000001694 48 1 0.000002600 -0.000001002 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003114 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 0.000000225 RMS 0.000000043 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 74 DE= 2.27D-12 DEPred=-1.08D-11 R=-2.10D-01 Trust test=-2.10D-01 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00206 0.00281 0.00324 0.00440 0.00790 Eigenvalues --- 0.00868 0.00966 0.01479 0.01601 0.01656 Eigenvalues --- 0.01811 0.01900 0.02046 0.02064 0.02125 Eigenvalues --- 0.02137 0.02157 0.02170 0.02182 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02233 Eigenvalues --- 0.02238 0.02242 0.02288 0.02292 0.02444 Eigenvalues --- 0.02489 0.02562 0.03167 0.03540 0.04687 Eigenvalues --- 0.04790 0.04897 0.05277 0.05504 0.05563 Eigenvalues --- 0.05635 0.06069 0.06368 0.06755 0.07239 Eigenvalues --- 0.07364 0.08474 0.08513 0.09370 0.12805 Eigenvalues --- 0.15266 0.15724 0.15777 0.15926 0.15985 Eigenvalues --- 0.15998 0.16001 0.16003 0.16008 0.16014 Eigenvalues --- 0.16026 0.16105 0.16162 0.17048 0.18600 Eigenvalues --- 0.19378 0.20550 0.21240 0.22018 0.22129 Eigenvalues --- 0.22656 0.22952 0.23452 0.23692 0.23986 Eigenvalues --- 0.24299 0.24717 0.24950 0.24977 0.25039 Eigenvalues --- 0.25184 0.25411 0.25803 0.25932 0.27190 Eigenvalues --- 0.28216 0.29590 0.29947 0.30178 0.30635 Eigenvalues --- 0.31923 0.33597 0.34396 0.34469 0.34593 Eigenvalues --- 0.34614 0.34853 0.34894 0.35000 0.35291 Eigenvalues --- 0.35363 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35657 0.35915 0.36040 0.36633 0.37142 Eigenvalues --- 0.41136 0.41449 0.42250 0.42332 0.42713 Eigenvalues --- 0.43231 0.43818 0.45376 0.46168 0.46497 Eigenvalues --- 0.46825 0.46964 0.47147 0.47411 0.47780 Eigenvalues --- 0.47946 0.48434 0.49514 0.51872 0.52360 Eigenvalues --- 0.52956 0.54253 0.54723 0.56143 0.59494 Eigenvalues --- 0.64125 0.67565 1.25881 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-4.05334302D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05575726D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 -0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 -0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 -0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 -0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11266 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 -0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 -0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 -0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00001 -0.00001 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 -0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09593 0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55337 -0.00000 0.00000 -0.00003 -0.00003 -1.55340 D15 2.59041 -0.00000 0.00000 -0.00003 -0.00003 2.59038 D16 0.54158 -0.00000 0.00000 -0.00003 -0.00003 0.54155 D17 1.48100 -0.00000 0.00000 -0.00003 -0.00003 1.48097 D18 -0.65840 -0.00000 0.00000 -0.00003 -0.00003 -0.65843 D19 -2.70723 -0.00000 0.00000 -0.00003 -0.00003 -2.70726 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00001 0.00001 3.13458 D28 0.01492 0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00002 -0.00002 0.94593 D31 3.06815 -0.00000 0.00000 -0.00002 -0.00002 3.06814 D32 -1.10194 -0.00000 0.00000 -0.00002 -0.00002 -1.10196 D33 3.06661 -0.00000 0.00000 -0.00001 -0.00001 3.06660 D34 -1.09437 -0.00000 0.00000 -0.00001 -0.00001 -1.09438 D35 1.01872 -0.00000 0.00000 -0.00001 -0.00001 1.01871 D36 -1.11841 -0.00000 0.00000 -0.00001 -0.00001 -1.11842 D37 1.00380 -0.00000 0.00000 -0.00001 -0.00001 1.00378 D38 3.11689 0.00000 0.00000 -0.00001 -0.00001 3.11688 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00001 0.00001 -0.03433 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00001 0.00001 2.04067 D51 -1.06194 -0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00001 0.00001 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00002 0.00002 2.33834 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00002 0.00002 -1.81009 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00002 0.00002 0.27575 D68 -2.86785 -0.00000 0.00000 0.00001 0.00001 -2.86783 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 -0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00003 0.00003 2.85480 D74 -0.28468 0.00000 0.00000 0.00003 0.00003 -0.28465 D75 -0.29985 0.00000 0.00000 0.00003 0.00003 -0.29982 D76 2.84389 0.00000 0.00000 0.00003 0.00003 2.84392 D77 3.13309 -0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02811 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03254 D103 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.987650D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995288 7.984982 6.706996 2 9 0 -2.013256 10.796969 2.824110 3 9 0 2.464982 9.474890 0.055322 4 8 0 1.049346 8.394190 4.508630 5 7 0 1.082640 11.161250 5.094719 6 7 0 2.109820 10.877145 5.922008 7 7 0 2.698329 12.493187 4.451704 8 7 0 -0.529508 7.361463 6.476906 9 7 0 3.814730 4.262559 11.911973 10 6 0 3.050890 11.702702 5.498339 11 6 0 1.451442 12.117180 4.223881 12 6 0 -0.144335 10.404390 5.144984 13 6 0 -0.083831 9.167767 4.205476 14 6 0 -1.387563 8.322391 4.373126 15 6 0 -1.376802 7.100113 3.447922 16 6 0 -1.519751 7.874612 5.800606 17 6 0 -2.201350 7.297024 8.062444 18 6 0 -0.888213 7.035640 7.764942 19 6 0 3.015745 4.734981 11.210635 20 6 0 0.111601 6.450100 8.664306 21 6 0 -0.089931 6.416659 10.052580 22 6 0 0.857124 5.851865 10.892017 23 6 0 2.034209 5.314816 10.349166 24 6 0 2.251444 5.349860 8.964347 25 6 0 1.294795 5.913969 8.134135 26 6 0 0.063568 9.644278 2.769429 27 6 0 1.204409 9.322821 2.034216 28 6 0 1.351641 9.799473 0.739520 29 6 0 0.395567 10.598713 0.128769 30 6 0 -0.748006 10.925734 0.851692 31 6 0 -0.893009 10.448041 2.145212 32 1 0 4.024827 11.739380 5.967522 33 1 0 0.788591 12.503991 3.463066 34 1 0 0.848970 7.941042 5.352916 35 1 0 -2.242252 8.957274 4.125860 36 1 0 -2.739497 7.104858 8.980141 37 1 0 -0.985624 6.851319 10.484958 38 1 0 0.697351 5.831350 11.965098 39 1 0 3.163212 4.933220 8.548635 40 1 0 1.454097 5.936186 7.061432 41 1 0 1.973091 8.705223 2.482044 42 1 0 0.544955 10.954404 -0.884960 43 1 0 -1.528251 11.547354 0.425290 44 1 0 -0.975335 11.056847 4.874950 45 1 0 -0.275457 10.079375 6.178275 46 1 0 -0.498787 6.482921 3.651677 47 1 0 -2.274113 6.495445 3.601929 48 1 0 -1.346571 7.413063 2.401009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893717 0.000000 3 F 8.733793 5.428508 0.000000 4 O 4.621616 4.241520 4.796237 0.000000 5 N 5.414575 3.856545 5.490920 2.828645 0.000000 6 N 5.919708 5.157825 6.042389 3.047508 1.349156 7 N 7.604441 5.265477 5.337860 4.418615 2.190427 8 N 2.553779 5.229449 7.393936 2.726429 4.352913 9 N 9.344762 12.619556 13.021920 8.917803 10.076270 10 C 7.199901 5.798054 5.910404 3.991485 2.080886 11 C 6.558531 3.963137 5.038437 3.755452 1.344684 12 C 4.052326 3.005568 5.794581 2.422958 1.442509 13 C 4.016611 2.878394 4.880016 1.405139 2.474951 14 C 2.854046 2.985712 5.900321 2.441730 3.831673 15 C 3.744870 3.802757 5.648770 2.947191 5.025299 16 C 1.735204 4.200386 7.172675 2.922229 4.251201 17 C 1.714895 6.302788 9.520071 4.939675 5.875732 18 C 2.541705 6.310716 8.753976 4.025340 5.294810 19 C 8.183996 11.505319 12.133058 7.885011 9.079552 20 C 3.979910 7.584074 9.423501 4.682787 5.989976 21 C 4.700391 8.668165 10.762227 5.995329 6.961786 22 C 6.075003 9.888592 11.538868 6.873717 7.864420 23 C 6.759514 10.151967 11.111030 6.675653 7.918048 24 C 6.290286 9.249929 9.819989 5.528688 7.079010 25 C 4.972990 7.936199 8.905993 4.399548 6.067703 26 C 5.254931 2.375896 3.627928 2.357817 2.957480 27 C 6.423562 3.626350 2.351210 2.647476 3.572300 28 C 7.602562 4.082040 1.346480 4.033906 4.571056 29 C 7.848730 3.620304 2.356024 4.946770 5.044717 30 C 6.926968 2.346885 3.614200 4.797123 4.627095 31 C 5.594293 1.355584 4.073177 3.684670 3.620973 32 H 7.995270 6.872236 6.520363 4.708731 3.122896 33 H 6.727724 3.342534 4.857825 4.248725 2.133473 34 H 4.076002 4.769017 5.747059 0.978934 3.238983 35 H 2.859140 2.265275 6.244618 3.361279 4.105010 36 H 2.450966 7.214972 10.599813 6.001010 6.794083 37 H 4.426843 8.678294 11.294561 6.499081 7.204714 38 H 6.776529 10.749996 12.579454 7.892462 8.703930 39 H 7.115618 9.692759 9.656638 5.724368 7.419345 40 H 4.911234 7.321520 7.913905 3.566848 5.595287 41 H 6.561537 4.514795 2.592937 2.248800 3.694731 42 H 8.887552 4.508484 2.599922 5.991654 6.007366 43 H 7.369025 2.559814 4.514188 5.767159 5.363711 44 H 4.107671 2.313172 6.129208 3.365007 2.072308 45 H 3.473257 3.845167 6.735426 2.717107 2.046699 46 H 4.221810 4.646450 5.538011 2.604617 5.144904 47 H 3.518559 4.379059 6.626804 3.933539 5.938515 48 H 4.646169 3.474810 4.927607 3.338427 5.215941 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431025 6.391789 0.000000 9 N 9.085106 11.164462 7.616795 0.000000 10 C 1.321610 1.358164 5.711673 9.852608 0.000000 11 C 2.203357 1.322123 5.622911 11.242195 2.086688 12 C 2.430737 3.595059 3.343917 9.959339 3.466978 13 C 3.268113 4.342748 2.936113 9.932268 4.233659 14 C 4.599727 5.839197 2.466888 10.018998 5.691438 15 C 5.704700 6.833704 3.156099 10.326853 6.707645 16 C 4.712083 6.398669 1.304333 8.879889 5.969623 17 C 5.998743 8.002774 2.305024 7.760159 7.319198 18 C 5.209776 7.322953 1.376178 6.856058 6.514253 19 C 8.155762 10.294351 6.471122 1.163372 9.010033 20 C 5.577796 7.807437 2.454857 5.389420 6.800926 21 C 6.465019 8.721720 3.724423 4.831549 7.651675 22 C 7.177999 9.432646 4.867734 3.509079 8.254494 23 C 7.109496 9.313974 5.075017 2.592271 8.085125 24 C 6.310845 8.461133 4.238821 3.509215 7.280860 25 C 5.494623 7.669179 2.858273 4.832111 6.598539 26 C 3.955485 4.229456 4.394130 11.252566 4.539621 27 C 4.283763 4.257613 5.156636 11.401321 4.590586 28 C 5.347373 4.780164 6.511545 12.710151 5.399638 29 C 6.047959 5.251620 7.185708 13.808745 6.091126 30 C 5.820450 5.224387 6.662942 13.694754 6.051993 31 C 4.844099 4.732888 5.331292 12.482493 5.326535 32 H 2.100660 2.150703 6.337791 9.554240 1.081679 33 H 3.230893 2.150493 6.104606 12.184529 3.146807 34 H 3.245660 4.995431 1.870687 8.083823 4.361157 35 H 5.084544 6.084258 3.317759 10.924786 6.118695 36 H 6.862813 8.894424 3.349042 7.722189 8.172619 37 H 6.827120 9.044464 4.066051 5.637504 8.043366 38 H 7.998378 10.238899 5.828094 3.490269 9.046043 39 H 6.583240 8.611275 4.881046 3.490889 7.425821 40 H 5.112860 7.166104 2.511528 5.648130 6.184312 41 H 4.070539 4.330612 4.901798 10.585484 4.386863 42 H 6.984954 5.956916 8.262007 14.806543 6.898273 43 H 6.625606 5.913594 7.425714 14.613678 6.835825 44 H 3.262944 3.967116 4.052270 10.891592 4.125073 45 H 2.528173 4.201302 2.746046 9.134565 3.763255 46 H 5.591818 6.854552 2.958834 9.579610 6.576966 47 H 6.618228 7.837105 3.472626 10.541188 7.685543 48 H 6.028593 6.809862 4.157306 11.270455 6.879834 11 12 13 14 15 11 C 0.000000 12 C 2.515668 0.000000 13 C 3.325122 1.554211 0.000000 14 C 4.741586 2.544818 1.562844 0.000000 15 C 5.811371 3.913724 2.553596 1.532998 0.000000 16 C 5.414188 2.953199 2.505704 1.501892 2.481009 17 C 7.163194 4.732716 4.781189 3.914677 4.691744 18 C 6.620811 4.331975 4.226440 3.661898 4.345059 19 C 10.283902 8.883717 8.850380 8.888767 9.227570 20 C 7.323137 5.299768 5.225426 4.916014 5.463381 21 C 8.297319 6.323722 6.461986 6.129590 6.763480 22 C 9.169047 7.399783 7.522661 7.323801 7.871664 23 C 9.172288 7.598244 7.554882 7.514458 7.902496 24 C 8.301122 6.773150 6.532746 6.569447 6.830703 25 C 7.334469 5.583009 5.284143 5.209676 5.523130 26 C 3.186984 2.502850 1.520204 2.534760 3.001299 27 C 3.558666 3.558902 2.529422 3.631759 3.688041 28 C 4.185988 4.691693 3.804272 4.784151 4.697487 29 C 4.493390 5.048928 4.347065 5.135733 5.137925 30 C 4.198663 4.366758 3.844404 4.425711 4.665958 31 C 3.550118 3.092095 2.557061 3.118745 3.624877 32 H 3.131345 4.454288 5.157429 6.596353 7.553064 33 H 1.080664 2.847371 3.527419 4.801003 5.821602 34 H 4.367817 2.664203 1.921352 2.471336 3.047988 35 H 4.861892 2.744816 2.170121 1.093028 2.158159 36 H 8.081420 5.685965 5.839998 4.953251 5.697579 37 H 8.536373 6.468957 6.753596 6.299215 7.052291 38 H 10.000337 8.254398 8.482550 8.257735 8.857435 39 H 8.558209 7.242818 6.880241 7.044922 7.164108 40 H 6.801205 5.117871 4.578736 4.582139 4.735628 41 H 3.866208 3.802882 2.723067 3.875145 3.838109 42 H 5.317332 6.094084 5.431388 6.189473 6.109220 43 H 4.861335 5.049466 4.694528 5.099567 5.379330 44 H 2.727167 1.090495 2.193536 2.810518 4.225320 45 H 3.309756 1.091108 2.181671 2.753604 4.188531 46 H 5.989631 4.211118 2.772594 2.166578 1.092407 47 H 6.772776 4.711351 3.507551 2.172200 1.092936 48 H 5.768921 4.233533 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692691 0.000000 20 C 3.590449 2.535598 1.466745 4.226048 0.000000 21 C 4.716916 3.032124 2.500736 3.716767 1.403224 22 C 5.971893 4.410128 3.771753 2.451243 2.424125 23 C 6.314474 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942899 3.760037 2.451131 2.424765 25 C 4.148632 3.760453 2.481929 3.717061 1.403020 26 C 3.850539 6.217352 5.715421 10.201496 6.704824 27 C 4.868681 7.214054 6.515481 10.418056 7.307863 28 C 6.128995 8.515351 7.874787 11.750003 8.692424 29 C 6.577150 8.977100 8.523774 12.808452 9.494579 30 C 5.864868 8.202115 7.933821 12.641161 9.044731 31 C 4.514116 6.830395 6.574638 11.406109 7.713064 32 H 6.760668 7.930227 7.035187 8.807389 7.110729 33 H 5.676591 7.563500 7.156862 11.195649 8.010044 34 H 2.411572 4.130466 3.107318 7.020442 3.705661 35 H 2.121070 4.272563 4.332322 9.781019 5.694211 36 H 3.491381 1.081063 2.215570 6.611674 2.942315 37 H 4.824477 2.746856 2.727994 4.584370 2.163250 38 H 6.862319 5.077536 4.648187 2.673236 3.408985 39 H 6.175241 5.882387 4.631241 2.673441 3.409786 40 H 3.767088 4.026933 2.681444 4.593204 2.153046 41 H 4.889041 7.109842 6.235670 9.645634 6.838940 42 H 7.644927 10.048614 9.603722 13.823510 10.567167 43 H 6.510233 8.766099 8.639196 13.541788 9.826114 44 H 3.358548 5.079321 4.952752 9.799777 6.063231 45 H 2.559664 3.873065 3.486733 8.044825 4.416085 46 H 2.756278 4.797535 4.168465 8.517340 5.049762 47 H 2.702841 4.532551 4.420770 9.432616 5.596549 48 H 3.435154 5.726776 5.396695 10.188790 6.502496 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403082 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418800 2.793085 2.410826 1.386597 0.000000 26 C 7.967772 8.999365 8.948747 7.848939 6.649150 27 C 8.626428 9.519915 9.267743 8.056514 6.988380 28 C 10.012725 10.904190 10.626539 9.394492 8.353484 29 C 10.779950 11.772557 11.621584 10.443284 9.318869 30 C 10.267481 11.363481 11.376516 10.290881 9.073301 31 C 8.911984 10.034660 10.110562 9.076323 7.823777 32 H 7.870851 8.303483 8.027228 7.276800 6.788424 33 H 9.013829 9.972201 10.032655 9.142517 8.093424 34 H 5.029127 5.919997 5.767526 4.660857 3.470296 35 H 6.798031 8.064154 8.383624 7.524473 6.151314 36 H 2.940059 4.261566 5.278897 5.290535 4.290624 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159207 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173531 8.950681 8.566808 7.304533 6.340135 42 H 11.858499 12.838634 12.658135 11.460011 10.359165 43 H 11.003523 12.152407 12.248223 11.207610 9.956450 44 H 7.008791 8.164242 8.485005 7.726899 6.498074 45 H 5.334806 6.432258 6.740320 6.042826 4.862272 46 H 6.414290 7.393189 7.255128 6.088683 4.861385 47 H 6.810857 7.960165 8.092017 7.109751 5.797940 48 H 7.817833 8.910153 8.888504 7.764015 6.487899 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397743 1.386510 32 H 5.505345 5.409752 6.183944 6.968764 7.043696 33 H 3.030635 3.512031 3.879323 3.860322 3.416328 34 H 3.192535 3.612399 4.998987 5.878819 5.632028 35 H 2.762007 4.048218 5.009258 5.062524 4.102168 36 H 7.271779 8.289730 9.586772 10.019103 9.199826 37 H 8.272292 9.073016 10.446434 11.099608 10.462176 38 H 9.974990 10.538970 11.924248 12.763914 12.310548 39 H 8.074720 8.095874 9.377873 10.519117 10.509557 40 H 5.839933 6.066675 7.409592 8.421488 8.264727 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383432 2.165392 1.084902 44 H 2.740053 3.978430 4.908930 4.961400 4.031808 45 H 3.453184 4.464931 5.683824 6.108724 5.414066 46 H 3.329982 3.685388 4.785839 5.490946 5.257434 47 H 4.009110 4.748884 5.679444 6.002237 5.433256 48 H 2.665060 3.207679 3.966843 4.283279 3.885552 31 32 33 34 35 31 C 0.000000 32 H 6.361031 0.000000 33 H 2.965037 4.162949 0.000000 34 H 4.428194 4.989106 4.939199 0.000000 35 H 2.822377 7.099867 4.712166 3.477650 0.000000 36 H 7.829600 8.735602 8.487411 5.170402 5.219458 37 H 9.082750 8.330966 9.187356 5.557975 6.815592 38 H 10.966916 9.052504 10.808191 6.942242 8.936796 39 H 9.373901 7.329963 9.424352 4.961384 8.060583 40 H 7.073540 6.440680 7.518457 2.702712 5.604244 41 H 3.371261 5.056113 4.098302 3.176402 4.531532 42 H 3.392062 7.725425 4.622327 6.934254 6.071685 43 H 2.137792 7.847922 3.938401 6.552723 4.573022 44 H 2.798016 5.163446 2.683109 3.642086 2.564064 45 H 4.096691 4.614377 3.792534 2.553043 3.056109 46 H 4.259932 7.311400 6.160048 2.614723 3.063811 47 H 4.433113 8.530624 6.745522 3.861264 2.517165 48 H 3.079325 7.764596 5.621781 3.716574 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324829 0.000000 38 H 4.726914 2.462429 0.000000 39 H 6.304299 4.963999 4.308053 0.000000 40 H 4.757464 4.302352 4.962821 2.477658 0.000000 41 H 8.185043 8.731414 9.990744 7.242095 5.376590 42 H 11.087237 12.184129 13.834481 11.493591 9.442150 43 H 9.715367 11.115040 13.068786 11.478038 9.187926 44 H 5.965155 7.011331 8.965149 8.253627 6.074867 45 H 4.771760 5.428831 7.244266 6.627667 4.575734 46 H 5.813786 6.860500 8.424266 6.308091 3.967254 47 H 5.432599 7.011630 8.900181 7.514983 5.116687 48 H 6.732029 8.111478 9.907130 8.017548 5.634222 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466470 5.958048 4.510631 0.000000 45 H 4.539426 7.164359 6.068055 1.773115 0.000000 46 H 3.523755 6.454814 6.092442 4.758602 4.400915 47 H 4.916911 6.925434 6.014078 4.910581 4.845281 48 H 3.563201 5.188116 4.585720 4.419883 4.745971 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326836 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8430707451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7886621535 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000025 -0.000010 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 629. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2577 2503. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2344 1313. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000164 -0.000003065 -0.000001842 2 9 -0.000000347 -0.000001692 -0.000000978 3 9 0.000002275 0.000002570 0.000001173 4 8 0.000000691 0.000000734 0.000000116 5 7 -0.000002278 0.000001064 0.000000602 6 7 -0.000001819 0.000001360 0.000001337 7 7 -0.000002931 0.000002070 0.000001739 8 7 0.000000230 -0.000000811 -0.000000675 9 7 0.000000057 0.000002098 0.000001176 10 6 -0.000002729 0.000002250 0.000002110 11 6 -0.000002447 0.000001122 0.000001261 12 6 -0.000001558 -0.000000726 -0.000000159 13 6 0.000000273 -0.000000004 -0.000000252 14 6 0.000000741 -0.000001379 -0.000000861 15 6 0.000002331 -0.000000977 -0.000000945 16 6 0.000000385 -0.000001741 -0.000001212 17 6 -0.000000512 -0.000002418 -0.000001696 18 6 0.000000111 -0.000001467 -0.000000704 19 6 0.000000253 0.000001417 0.000001012 20 6 0.000000063 -0.000000651 -0.000000262 21 6 -0.000000717 -0.000000951 -0.000000756 22 6 -0.000000343 -0.000000456 -0.000000180 23 6 -0.000000168 0.000000860 0.000000532 24 6 0.000000763 0.000001135 0.000000602 25 6 0.000000777 0.000000397 0.000000184 26 6 0.000000400 0.000000177 0.000000074 27 6 0.000001377 0.000001228 0.000000431 28 6 0.000001124 0.000001558 0.000001076 29 6 0.000001225 0.000000836 0.000000197 30 6 0.000000590 -0.000000301 -0.000000308 31 6 -0.000000160 -0.000000542 -0.000000191 32 1 -0.000003010 0.000003117 0.000002418 33 1 -0.000002299 0.000000699 0.000000865 34 1 0.000000630 0.000000264 0.000000471 35 1 0.000000305 -0.000001951 -0.000001363 36 1 -0.000000585 -0.000003147 -0.000001822 37 1 -0.000001290 -0.000001800 -0.000000943 38 1 -0.000001201 -0.000000599 -0.000000194 39 1 0.000001376 0.000001944 0.000001044 40 1 0.000001317 0.000000722 0.000000195 41 1 0.000001421 0.000001839 0.000000902 42 1 0.000001328 0.000001083 0.000000498 43 1 0.000000103 -0.000000871 -0.000000573 44 1 -0.000001899 -0.000000982 -0.000000510 45 1 -0.000001721 -0.000000519 -0.000000014 46 1 0.000002717 -0.000000464 -0.000000755 47 1 0.000002710 -0.000002025 -0.000001727 48 1 0.000002605 -0.000001005 -0.000001091 ------------------------------------------------------------------- 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 0.000000410 RMS 0.000000081 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= -4.87D-11 DEPred=-1.99D-11 R= 2.45D+00 Trust test= 2.45D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00231 0.00294 0.00338 0.00472 0.00690 Eigenvalues --- 0.00878 0.00968 0.01489 0.01600 0.01655 Eigenvalues --- 0.01810 0.01901 0.02046 0.02064 0.02125 Eigenvalues --- 0.02137 0.02158 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02233 Eigenvalues --- 0.02239 0.02242 0.02289 0.02294 0.02440 Eigenvalues --- 0.02491 0.02588 0.03166 0.03541 0.04690 Eigenvalues --- 0.04796 0.04902 0.05271 0.05485 0.05553 Eigenvalues --- 0.05635 0.06060 0.06418 0.06718 0.07218 Eigenvalues --- 0.07311 0.08469 0.08510 0.09360 0.12782 Eigenvalues --- 0.14944 0.15714 0.15757 0.15909 0.15986 Eigenvalues --- 0.15998 0.16001 0.16003 0.16007 0.16014 Eigenvalues --- 0.16024 0.16111 0.16143 0.16958 0.18576 Eigenvalues --- 0.19304 0.20578 0.21186 0.22015 0.22173 Eigenvalues --- 0.22718 0.22952 0.23425 0.23693 0.23974 Eigenvalues --- 0.24309 0.24713 0.24948 0.24976 0.25049 Eigenvalues --- 0.25181 0.25449 0.25808 0.25921 0.27173 Eigenvalues --- 0.28108 0.29573 0.29919 0.30190 0.30630 Eigenvalues --- 0.31902 0.33625 0.34393 0.34467 0.34588 Eigenvalues --- 0.34620 0.34853 0.34886 0.34995 0.35290 Eigenvalues --- 0.35363 0.35392 0.35415 0.35431 0.35458 Eigenvalues --- 0.35657 0.35916 0.36038 0.36645 0.37133 Eigenvalues --- 0.40965 0.41423 0.42167 0.42305 0.42781 Eigenvalues --- 0.43122 0.43727 0.45376 0.46214 0.46464 Eigenvalues --- 0.46814 0.46956 0.47161 0.47359 0.47793 Eigenvalues --- 0.47940 0.48340 0.49537 0.51861 0.52271 Eigenvalues --- 0.52942 0.54224 0.54805 0.56152 0.59462 Eigenvalues --- 0.63893 0.67509 1.25864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-9.96324464D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31446989D-03 Quartic linear search produced a step of -0.15219. Iteration 1 RMS(Cart)= 0.00001256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 -0.00000 -0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 0.00000 -0.00000 0.00000 0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 -0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 -0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 -0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 -0.00000 -0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 0.00000 -0.00000 0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 -0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 -0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 -0.00000 -0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 -0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 -0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 -0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 -0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 -0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 -0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 -0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 -0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05115 R37 2.65144 -0.00000 -0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 -0.00000 0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 -0.00000 -0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 -0.00000 0.00000 0.00000 2.63935 R45 2.62196 -0.00000 -0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 -0.00000 -0.00000 -0.00000 1.91559 A4 2.11266 0.00000 0.00000 -0.00000 0.00000 2.11266 A5 2.25087 -0.00000 -0.00000 0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 -0.00000 0.00000 0.00000 1.78648 A7 1.78450 0.00000 -0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 -0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 -0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 -0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 -0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 -0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 -0.00000 -0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 -0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 -0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 -0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 -0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 -0.00000 0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A31 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 0.00000 0.00000 -0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 0.00000 -0.00000 0.00000 0.00000 1.92831 A36 1.89760 -0.00000 -0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 -0.00000 -0.00000 -0.00000 1.89459 A38 1.89237 -0.00000 -0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 -0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14515 0.00000 -0.00000 0.00000 0.00000 2.14515 A42 1.92651 0.00000 -0.00000 0.00000 0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 -0.00000 -0.00000 -0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 -0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 -0.00000 0.00000 0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 -0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 -0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 0.00000 -0.00000 0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 -0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 -0.00000 0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 -0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 0.00000 -0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 -0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 -0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 -0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 -0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 -0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 -0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 -0.00000 -0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 -0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08159 -0.00000 -0.00000 -0.00000 -0.00000 2.08159 A81 2.08322 -0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 -0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 -0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D3 0.00744 -0.00000 -0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 0.00000 0.00000 -0.00000 -0.00000 -0.82475 D7 -2.93202 -0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 -0.00000 -0.00000 -0.00000 3.06149 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09593 D14 -1.55340 0.00000 0.00000 -0.00001 -0.00000 -1.55340 D15 2.59038 0.00000 0.00000 -0.00001 -0.00000 2.59038 D16 0.54155 0.00000 0.00000 -0.00001 -0.00000 0.54155 D17 1.48097 0.00000 0.00000 -0.00001 -0.00001 1.48097 D18 -0.65843 0.00000 0.00000 -0.00001 -0.00000 -0.65844 D19 -2.70726 0.00000 0.00000 -0.00001 -0.00000 -2.70727 D20 -0.00448 -0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 -0.00000 -0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 -0.00000 -0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 -0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 -0.00000 -0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 -0.00000 -0.00000 -0.00000 -0.00000 3.13458 D28 0.01492 0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 0.00000 -0.00000 0.00000 0.00000 -3.13813 D30 0.94593 0.00000 0.00000 -0.00001 -0.00001 0.94592 D31 3.06814 0.00000 0.00000 -0.00001 -0.00001 3.06813 D32 -1.10196 0.00000 0.00000 -0.00001 -0.00001 -1.10197 D33 3.06660 -0.00000 0.00000 -0.00001 -0.00001 3.06659 D34 -1.09438 0.00000 0.00000 -0.00001 -0.00001 -1.09439 D35 1.01871 -0.00000 0.00000 -0.00001 -0.00001 1.01870 D36 -1.11842 -0.00000 0.00000 -0.00001 -0.00001 -1.11843 D37 1.00378 0.00000 0.00000 -0.00001 -0.00001 1.00377 D38 3.11688 -0.00000 0.00000 -0.00001 -0.00001 3.11687 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 0.00000 0.00000 -0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 -0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 -0.00000 0.00000 -1.06535 D48 -0.03433 -0.00000 -0.00000 -0.00000 -0.00000 -0.03433 D49 -3.13695 -0.00000 -0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 -0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 -0.00000 0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 -0.00000 -0.00000 -0.00000 -2.14163 D53 1.03894 -0.00000 -0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98309 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 -0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33834 -0.00000 -0.00000 0.00000 -0.00000 2.33834 D64 -0.80525 -0.00000 -0.00000 0.00001 0.00000 -0.80524 D65 -1.81009 -0.00000 -0.00000 0.00000 0.00000 -1.81009 D66 1.32951 -0.00000 -0.00000 0.00001 0.00000 1.32952 D67 0.27575 -0.00000 -0.00000 0.00000 0.00000 0.27575 D68 -2.86783 0.00000 -0.00000 0.00001 0.00000 -2.86783 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 -0.00000 0.00000 3.13998 D71 3.10082 0.00000 -0.00000 0.00000 0.00000 3.10082 D72 -0.02834 -0.00000 -0.00000 -0.00000 -0.00000 -0.02834 D73 2.85480 -0.00000 -0.00000 -0.00000 -0.00001 2.85479 D74 -0.28465 -0.00000 -0.00000 -0.00000 -0.00001 -0.28465 D75 -0.29982 -0.00000 -0.00001 -0.00000 -0.00001 -0.29982 D76 2.84392 -0.00000 -0.00001 -0.00000 -0.00001 2.84391 D77 3.13310 0.00000 -0.00000 0.00000 0.00000 3.13310 D78 -0.02811 -0.00000 -0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 -0.00000 0.00000 0.00000 -0.01063 D80 3.11135 -0.00000 -0.00000 -0.00000 -0.00000 3.11135 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 -0.00000 -0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 -0.00000 -0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 -0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 -0.00000 0.00000 0.00000 -3.13267 D99 3.13755 -0.00000 -0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 -0.00000 0.00000 0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 0.00000 0.00000 0.00000 0.00000 0.03254 D103 0.00103 0.00000 -0.00000 0.00000 0.00000 0.00103 D104 3.13714 -0.00000 -0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 -0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 -0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 -0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 -0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 -0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 -0.00000 0.00000 0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D121 3.13075 -0.00000 -0.00000 0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 -0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 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=-3.766188D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995290 7.984976 6.706992 2 9 0 -2.013262 10.796964 2.824109 3 9 0 2.464982 9.474904 0.055321 4 8 0 1.049344 8.394186 4.508625 5 7 0 1.082640 11.161240 5.094727 6 7 0 2.109811 10.877130 5.922027 7 7 0 2.698341 12.493166 4.451725 8 7 0 -0.529510 7.361460 6.476902 9 7 0 3.814738 4.262577 11.911973 10 6 0 3.050889 11.702682 5.498366 11 6 0 1.451455 12.117165 4.223892 12 6 0 -0.144340 10.404385 5.144981 13 6 0 -0.083834 9.167763 4.205472 14 6 0 -1.387566 8.322387 4.373121 15 6 0 -1.376806 7.100111 3.447915 16 6 0 -1.519753 7.874607 5.800601 17 6 0 -2.201349 7.297023 8.062441 18 6 0 -0.888213 7.035640 7.764938 19 6 0 3.015752 4.734996 11.210634 20 6 0 0.111602 6.450104 8.664304 21 6 0 -0.089924 6.416674 10.052578 22 6 0 0.857133 5.851885 10.892016 23 6 0 2.034214 5.314828 10.349164 24 6 0 2.251444 5.349859 8.964344 25 6 0 1.294793 5.913966 8.134132 26 6 0 0.063564 9.644278 2.769426 27 6 0 1.204407 9.322825 2.034213 28 6 0 1.351640 9.799482 0.739519 29 6 0 0.395565 10.598722 0.128770 30 6 0 -0.748010 10.925738 0.851693 31 6 0 -0.893013 10.448041 2.145211 32 1 0 4.024821 11.739356 5.967557 33 1 0 0.788613 12.503979 3.463070 34 1 0 0.848971 7.941038 5.352912 35 1 0 -2.242255 8.957271 4.125857 36 1 0 -2.739495 7.104859 8.980139 37 1 0 -0.985614 6.851342 10.484956 38 1 0 0.697365 5.831380 11.965098 39 1 0 3.163208 4.933212 8.548633 40 1 0 1.454090 5.936173 7.061428 41 1 0 1.973091 8.705228 2.482040 42 1 0 0.544953 10.954416 -0.884958 43 1 0 -1.528256 11.547357 0.425291 44 1 0 -0.975334 11.056847 4.874940 45 1 0 -0.275472 10.079370 6.178271 46 1 0 -0.498791 6.482919 3.651668 47 1 0 -2.274117 6.495442 3.601922 48 1 0 -1.346576 7.413063 2.401003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893714 0.000000 3 F 8.733795 5.428508 0.000000 4 O 4.621616 4.241520 4.796237 0.000000 5 N 5.414569 3.856554 5.490921 2.828642 0.000000 6 N 5.919694 5.157834 6.042402 3.047509 1.349157 7 N 7.604436 5.265495 5.337858 4.418605 2.190427 8 N 2.553779 5.229446 7.393938 2.726429 4.352902 9 N 9.344761 12.619551 13.021919 8.917800 10.076246 10 C 7.199888 5.798068 5.910416 3.991481 2.080886 11 C 6.558530 3.963154 5.038429 3.755442 1.344683 12 C 4.052324 3.005568 5.794578 2.422959 1.442510 13 C 4.016611 2.878394 4.880015 1.405139 2.474952 14 C 2.854045 2.985710 5.900324 2.441730 3.831672 15 C 3.744870 3.802753 5.648776 2.947192 5.025299 16 C 1.735205 4.200384 7.172678 2.922230 4.251195 17 C 1.714895 6.302784 9.520072 4.939674 5.875719 18 C 2.541705 6.310712 8.753978 4.025339 5.294796 19 C 8.183996 11.505314 12.133057 7.885009 9.079529 20 C 3.979910 7.584070 9.423502 4.682786 5.989957 21 C 4.700391 8.668157 10.762224 5.995324 6.961759 22 C 6.075004 9.888584 11.538865 6.873712 7.864392 23 C 6.759513 10.151962 11.111030 6.675651 7.918026 24 C 6.290286 9.249927 9.819994 5.528689 7.078996 25 C 4.972989 7.936198 8.905998 4.399550 6.067691 26 C 5.254931 2.375896 3.627928 2.357818 2.957485 27 C 6.423563 3.626350 2.351210 2.647476 3.572303 28 C 7.602563 4.082040 1.346480 4.033906 4.571060 29 C 7.848731 3.620304 2.356024 4.946770 5.044724 30 C 6.926967 2.346886 3.614200 4.797123 4.627103 31 C 5.594292 1.355584 4.073177 3.684670 3.620981 32 H 7.995255 6.872250 6.520381 4.708728 3.122896 33 H 6.727729 3.342555 4.857804 4.248713 2.133473 34 H 4.076003 4.769018 5.747060 0.978935 3.238975 35 H 2.859139 2.265272 6.244621 3.361279 4.105010 36 H 2.450967 7.214968 10.599815 6.001009 6.794068 37 H 4.426844 8.678282 11.294555 6.499074 7.204683 38 H 6.776530 10.749986 12.579448 7.892456 8.703898 39 H 7.115617 9.692760 9.656647 5.724371 7.419337 40 H 4.911233 7.321523 7.913915 3.566854 5.595285 41 H 6.561539 4.514795 2.592937 2.248800 3.694731 42 H 8.887553 4.508484 2.599922 5.991654 6.007372 43 H 7.369024 2.559814 4.514188 5.767159 5.363721 44 H 4.107679 2.313167 6.129196 3.365007 2.072308 45 H 3.473247 3.845160 6.735428 2.717113 2.046699 46 H 4.221811 4.646446 5.538017 2.604618 5.144903 47 H 3.518560 4.379056 6.626812 3.933540 5.938515 48 H 4.646169 3.474806 4.927615 3.338429 5.215944 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431008 6.391773 0.000000 9 N 9.085072 11.164417 7.616794 0.000000 10 C 1.321610 1.358164 5.711654 9.852562 0.000000 11 C 2.203357 1.322123 5.622900 11.242164 2.086689 12 C 2.430737 3.595059 3.343914 9.959331 3.466979 13 C 3.268115 4.342746 2.936112 9.932264 4.233660 14 C 4.599724 5.839196 2.466888 10.018997 5.691436 15 C 5.704700 6.833704 3.156101 10.326858 6.707644 16 C 4.712072 6.398662 1.304333 8.879889 5.969612 17 C 5.998720 8.002758 2.305024 7.760159 7.319174 18 C 5.209752 7.322933 1.376178 6.856057 6.514227 19 C 8.155729 10.294309 6.471122 1.163372 9.009988 20 C 5.577767 7.807409 2.454857 5.389419 6.800893 21 C 6.464979 8.721681 3.724422 4.831549 7.651629 22 C 7.177958 9.432603 4.867733 3.509080 8.254445 23 C 7.109463 9.313935 5.075017 2.592271 8.085082 24 C 6.310822 8.461104 4.238822 3.509214 7.280829 25 C 5.494603 7.669155 2.858274 4.832110 6.598513 26 C 3.955495 4.229461 4.394129 11.252563 4.539631 27 C 4.283774 4.257613 5.156637 11.401319 4.590596 28 C 5.347386 4.780169 6.511546 12.710149 5.399652 29 C 6.047973 5.251632 7.185709 13.808742 6.091144 30 C 5.820463 5.224404 6.662942 13.694750 6.052011 31 C 4.844111 4.732903 5.331291 12.482488 5.326550 32 H 2.100660 2.150703 6.337771 9.554184 1.081679 33 H 3.230893 2.150493 6.104599 12.184502 3.146808 34 H 3.245650 4.995415 1.870687 8.083819 4.361142 35 H 5.084541 6.084261 3.317758 10.924784 6.118695 36 H 6.862787 8.894405 3.349041 7.722188 8.172592 37 H 6.827075 9.044423 4.066049 5.637504 8.043316 38 H 7.998332 10.238851 5.828092 3.490270 9.045987 39 H 6.583226 8.611251 4.881047 3.490888 7.425797 40 H 5.112853 7.166091 2.511530 5.648129 6.184299 41 H 4.070549 4.330603 4.901800 10.585483 4.386867 42 H 6.984969 5.956930 8.262008 14.806540 6.898292 43 H 6.625620 5.913616 7.425713 14.613674 6.835845 44 H 3.262944 3.967117 4.052274 10.891589 4.125073 45 H 2.528173 4.201302 2.746043 9.134563 3.763255 46 H 5.591818 6.854547 2.958838 9.579618 6.576963 47 H 6.618226 7.837104 3.472629 10.541195 7.685541 48 H 6.028598 6.809866 4.157309 11.270460 6.879839 11 12 13 14 15 11 C 0.000000 12 C 2.515668 0.000000 13 C 3.325120 1.554211 0.000000 14 C 4.741587 2.544817 1.562845 0.000000 15 C 5.811371 3.913723 2.553596 1.532997 0.000000 16 C 5.414184 2.953197 2.505704 1.501892 2.481009 17 C 7.163184 4.732711 4.781187 3.914677 4.691747 18 C 6.620797 4.331970 4.226438 3.661898 4.345063 19 C 10.283872 8.883710 8.850376 8.888766 9.227575 20 C 7.323117 5.299762 5.225423 4.916014 5.463385 21 C 8.297291 6.323710 6.461980 6.129588 6.763485 22 C 9.169015 7.399771 7.522655 7.323800 7.871670 23 C 9.172261 7.598237 7.554879 7.514458 7.902502 24 C 8.301103 6.773148 6.532746 6.569448 6.830708 25 C 7.334453 5.583009 5.284144 5.209678 5.523134 26 C 3.186986 2.502848 1.520204 2.534761 3.001300 27 C 3.558660 3.558900 2.529422 3.631762 3.688045 28 C 4.185985 4.691690 3.804272 4.784153 4.697492 29 C 4.493395 5.048925 4.347064 5.135735 5.137928 30 C 4.198675 4.366755 3.844404 4.425712 4.665959 31 C 3.550130 3.092093 2.557060 3.118745 3.624876 32 H 3.131345 4.454288 5.157430 6.596350 7.553064 33 H 1.080664 2.847371 3.527416 4.801006 5.821603 34 H 4.367804 2.664203 1.921353 2.471338 3.047992 35 H 4.861896 2.744813 2.170121 1.093028 2.158159 36 H 8.081408 5.685959 5.839996 4.953252 5.697582 37 H 8.536342 6.468940 6.753587 6.299212 7.052295 38 H 10.000301 8.254383 8.482542 8.257733 8.857441 39 H 8.558193 7.242820 6.880243 7.044924 7.164112 40 H 6.801197 5.117877 4.578741 4.582142 4.735631 41 H 3.866196 3.802881 2.723067 3.875148 3.838115 42 H 5.317337 6.094081 5.431388 6.189475 6.109224 43 H 4.861350 5.049464 4.694528 5.099567 5.379330 44 H 2.727168 1.090495 2.193535 2.810520 4.225321 45 H 3.309756 1.091108 2.181671 2.753599 4.188528 46 H 5.989627 4.211118 2.772594 2.166578 1.092407 47 H 6.772777 4.711350 3.507551 2.172200 1.092936 48 H 5.768924 4.233532 2.815955 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692691 0.000000 20 C 3.590449 2.535598 1.466745 4.226048 0.000000 21 C 4.716916 3.032125 2.500736 3.716767 1.403224 22 C 5.971892 4.410128 3.771753 2.451243 2.424125 23 C 6.314474 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760037 2.451131 2.424764 25 C 4.148632 3.760452 2.481929 3.717061 1.403020 26 C 3.850539 6.217350 5.715419 10.201493 6.704822 27 C 4.868682 7.214055 6.515481 10.418054 7.307862 28 C 6.128996 8.515352 7.874788 11.750002 8.692424 29 C 6.577151 8.977100 8.523773 12.808450 9.494578 30 C 5.864868 8.202113 7.933819 12.641157 9.044729 31 C 4.514116 6.830393 6.574636 11.406105 7.713062 32 H 6.760656 7.930199 7.035157 8.807335 7.110690 33 H 5.676592 7.563496 7.156853 11.195624 8.010030 34 H 2.411574 4.130466 3.107318 7.020439 3.705659 35 H 2.121070 4.272562 4.332321 9.781018 5.694210 36 H 3.491382 1.081063 2.215569 6.611673 2.942314 37 H 4.824475 2.746858 2.727994 4.584370 2.163250 38 H 6.862318 5.077537 4.648186 2.673236 3.408985 39 H 6.175242 5.882386 4.631241 2.673441 3.409786 40 H 3.767088 4.026932 2.681444 4.593204 2.153046 41 H 4.889043 7.109843 6.235672 9.645634 6.838941 42 H 7.644929 10.048614 9.603722 13.823508 10.567167 43 H 6.510232 8.766097 8.639194 13.541784 9.826111 44 H 3.358555 5.079325 4.952755 9.799775 6.063232 45 H 2.559659 3.873055 3.486726 8.044823 4.416080 46 H 2.756278 4.797539 4.168470 8.517348 5.049769 47 H 2.702841 4.532555 4.420775 9.432624 5.596555 48 H 3.435154 5.726778 5.396698 10.188796 6.502501 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967766 8.999359 8.948745 7.848940 6.649152 27 C 8.626424 9.519911 9.267742 8.056517 6.988383 28 C 10.012720 10.904185 10.626538 9.394495 8.353488 29 C 10.779945 11.772552 11.621582 10.443286 9.318872 30 C 10.267474 11.363475 11.376513 10.290882 9.073302 31 C 8.911977 10.034653 10.110558 9.076323 7.823778 32 H 7.870799 8.303425 8.027177 7.276763 6.788393 33 H 9.013808 9.972176 10.032632 9.142501 8.093411 34 H 5.029123 5.919992 5.767523 4.660856 3.470297 35 H 6.798028 8.064151 8.383622 7.524473 6.151315 36 H 2.940059 4.261566 5.278895 5.290533 4.290621 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173528 8.950677 8.566808 7.304536 6.340140 42 H 11.858494 12.838629 12.658134 11.460014 10.359168 43 H 11.003516 12.152400 12.248219 11.207611 9.956451 44 H 7.008787 8.164237 8.485004 7.726903 6.498079 45 H 5.334794 6.432249 6.740316 6.042829 4.862275 46 H 6.414297 7.393197 7.255136 6.088689 4.861391 47 H 6.810865 7.960174 8.092024 7.109756 5.797944 48 H 7.817837 8.910158 8.888510 7.764020 6.487903 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505357 5.409765 6.183962 6.968786 7.043718 33 H 3.030631 3.512016 3.879308 3.860317 3.416335 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048220 5.009260 5.062525 4.102168 36 H 7.271778 8.289730 9.586772 10.019103 9.199825 37 H 8.272284 9.073009 10.446427 11.099600 10.462167 38 H 9.974983 10.538964 11.924241 12.763906 12.310539 39 H 8.074724 8.095880 9.377879 10.519123 10.509561 40 H 5.839939 6.066683 7.409601 8.421496 8.264733 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740046 3.978421 4.908918 4.961388 4.031797 45 H 3.453183 4.464932 5.683824 6.108722 5.414062 46 H 3.329983 3.685392 4.785844 5.490949 5.257434 47 H 4.009112 4.748888 5.679450 6.002241 5.433258 48 H 2.665062 3.207685 3.966850 4.283284 3.885554 31 32 33 34 35 31 C 0.000000 32 H 6.361047 0.000000 33 H 2.965046 4.162949 0.000000 34 H 4.428195 4.989092 4.939187 0.000000 35 H 2.822376 7.099866 4.712174 3.477652 0.000000 36 H 7.829598 8.735570 8.487408 5.170402 5.219457 37 H 9.082740 8.330909 9.187332 5.557969 6.815587 38 H 10.966906 9.052439 10.808163 6.942236 8.936792 39 H 9.373904 7.329934 9.424339 4.961385 8.060584 40 H 7.073545 6.440664 7.518452 2.702717 5.604246 41 H 3.371261 5.056121 4.098282 3.176403 4.531534 42 H 3.392062 7.725449 4.622322 6.934255 6.071687 43 H 2.137792 7.847945 3.938415 6.552724 4.573022 44 H 2.798007 5.163447 2.683110 3.642088 2.564065 45 H 4.096687 4.614377 3.792535 2.553048 3.056099 46 H 4.259932 7.311398 6.160044 2.614728 3.063811 47 H 4.433113 8.530621 6.745526 3.861269 2.517166 48 H 3.079325 7.764602 5.621783 3.716578 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324832 0.000000 38 H 4.726915 2.462429 0.000000 39 H 6.304296 4.963999 4.308053 0.000000 40 H 4.757461 4.302352 4.962821 2.477659 0.000000 41 H 8.185044 8.731409 9.990739 7.242102 5.376600 42 H 11.087237 12.184121 13.834473 11.493598 9.442158 43 H 9.715365 11.115030 13.068777 11.478041 9.187932 44 H 5.965160 7.011324 8.965142 8.253632 6.074877 45 H 4.771749 5.428813 7.244253 6.627676 4.575744 46 H 5.813791 6.860507 8.424274 6.308097 3.967258 47 H 5.432604 7.011638 8.900191 7.514986 5.116688 48 H 6.732032 8.111481 9.907135 8.017554 5.634226 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466463 5.958035 4.510621 0.000000 45 H 4.539430 7.164356 6.068050 1.773115 0.000000 46 H 3.523760 6.454817 6.092442 4.758603 4.400915 47 H 4.916916 6.925439 6.014078 4.910583 4.845276 48 H 3.563207 5.188121 4.585720 4.419881 4.745968 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326836 0.0737408 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8435972712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7891886788 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000016 0.000000 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 561. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2768 367. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000185 -0.000002974 -0.000001818 2 9 -0.000000472 -0.000001619 -0.000001005 3 9 0.000002178 0.000002566 0.000001245 4 8 0.000000557 0.000000798 0.000000300 5 7 -0.000002042 0.000000651 0.000000863 6 7 -0.000002262 0.000001359 0.000001185 7 7 -0.000002701 0.000002238 0.000001871 8 7 0.000000458 -0.000000879 -0.000000629 9 7 0.000000186 0.000002026 0.000001317 10 6 -0.000002776 0.000002313 0.000001834 11 6 -0.000002512 0.000001106 0.000001219 12 6 -0.000001379 -0.000000314 0.000000045 13 6 0.000000228 -0.000000187 -0.000000049 14 6 0.000000709 -0.000001304 -0.000000988 15 6 0.000002306 -0.000001105 -0.000001096 16 6 0.000000330 -0.000001658 -0.000001103 17 6 -0.000000449 -0.000002563 -0.000001609 18 6 0.000000047 -0.000001336 -0.000000861 19 6 -0.000000034 0.000001570 0.000000723 20 6 0.000000013 -0.000000653 -0.000000406 21 6 -0.000000676 -0.000000934 -0.000000512 22 6 -0.000000516 -0.000000424 -0.000000117 23 6 0.000000118 0.000000726 0.000000567 24 6 0.000000815 0.000001148 0.000000671 25 6 0.000000813 0.000000326 0.000000111 26 6 0.000000520 0.000000110 -0.000000009 27 6 0.000001212 0.000001248 0.000000581 28 6 0.000001367 0.000001562 0.000000806 29 6 0.000001120 0.000000819 0.000000302 30 6 0.000000470 -0.000000266 -0.000000217 31 6 0.000000062 -0.000000590 -0.000000405 32 1 -0.000003025 0.000003080 0.000002448 33 1 -0.000002322 0.000000700 0.000000789 34 1 0.000000533 0.000000417 0.000000209 35 1 0.000000334 -0.000002065 -0.000001359 36 1 -0.000000680 -0.000003154 -0.000001851 37 1 -0.000001288 -0.000001841 -0.000000953 38 1 -0.000001237 -0.000000613 -0.000000208 39 1 0.000001376 0.000001988 0.000001018 40 1 0.000001339 0.000000755 0.000000237 41 1 0.000001447 0.000001814 0.000000923 42 1 0.000001350 0.000001081 0.000000460 43 1 0.000000129 -0.000000874 -0.000000567 44 1 -0.000001864 -0.000001131 -0.000000356 45 1 -0.000001698 -0.000000486 -0.000000095 46 1 0.000002744 -0.000000466 -0.000000734 47 1 0.000002746 -0.000001963 -0.000001711 48 1 0.000002611 -0.000001002 -0.000001066 ------------------------------------------------------------------- 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 0.000000202 RMS 0.000000037 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= 3.46D-11 DEPred=-3.77D-12 R=-9.18D+00 Trust test=-9.18D+00 RLast= 3.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00228 0.00282 0.00313 0.00447 0.00732 Eigenvalues --- 0.00874 0.00964 0.01485 0.01596 0.01655 Eigenvalues --- 0.01810 0.01901 0.02046 0.02065 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02182 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02233 Eigenvalues --- 0.02239 0.02242 0.02290 0.02291 0.02441 Eigenvalues --- 0.02490 0.02579 0.03172 0.03541 0.04689 Eigenvalues --- 0.04792 0.04895 0.05274 0.05490 0.05561 Eigenvalues --- 0.05636 0.06060 0.06401 0.06752 0.07238 Eigenvalues --- 0.07341 0.08475 0.08509 0.09378 0.12812 Eigenvalues --- 0.15253 0.15746 0.15786 0.15916 0.15985 Eigenvalues --- 0.15999 0.16001 0.16004 0.16008 0.16015 Eigenvalues --- 0.16027 0.16108 0.16162 0.17073 0.18607 Eigenvalues --- 0.19290 0.20574 0.21194 0.22015 0.22183 Eigenvalues --- 0.22683 0.22951 0.23450 0.23689 0.23995 Eigenvalues --- 0.24301 0.24716 0.24949 0.24976 0.25049 Eigenvalues --- 0.25185 0.25417 0.25801 0.25937 0.27274 Eigenvalues --- 0.28122 0.29615 0.29939 0.30196 0.30634 Eigenvalues --- 0.31908 0.33606 0.34391 0.34470 0.34585 Eigenvalues --- 0.34607 0.34853 0.34890 0.35005 0.35292 Eigenvalues --- 0.35362 0.35393 0.35418 0.35432 0.35459 Eigenvalues --- 0.35659 0.35915 0.36042 0.36648 0.37136 Eigenvalues --- 0.40867 0.41425 0.42308 0.42347 0.42817 Eigenvalues --- 0.43093 0.43785 0.45376 0.46323 0.46514 Eigenvalues --- 0.46826 0.46956 0.47161 0.47388 0.47782 Eigenvalues --- 0.47950 0.48409 0.49526 0.51881 0.52475 Eigenvalues --- 0.52970 0.54267 0.54766 0.56144 0.59448 Eigenvalues --- 0.63925 0.67557 1.25825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.53933598D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27760176D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05115 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11266 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 -0.00000 0.00000 0.00000 0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 -0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 -0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 -0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14053 -0.00000 0.00000 0.00000 0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 0.00000 0.00000 0.00001 0.00001 1.28548 D6 -0.82475 -0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 0.00000 0.00000 0.00001 0.00001 -2.93201 D8 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09593 D14 -1.55340 0.00000 0.00000 0.00003 0.00003 -1.55338 D15 2.59038 0.00000 0.00000 0.00003 0.00003 2.59041 D16 0.54155 0.00000 0.00000 0.00003 0.00003 0.54158 D17 1.48097 0.00000 0.00000 0.00003 0.00003 1.48100 D18 -0.65844 0.00000 0.00000 0.00003 0.00003 -0.65841 D19 -2.70727 0.00000 0.00000 0.00003 0.00003 -2.70724 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 0.00000 0.00000 -0.00000 -0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94592 0.00000 0.00000 0.00002 0.00002 0.94595 D31 3.06813 0.00000 0.00000 0.00002 0.00002 3.06815 D32 -1.10197 0.00000 0.00000 0.00002 0.00002 -1.10194 D33 3.06659 0.00000 0.00000 0.00002 0.00002 3.06661 D34 -1.09439 0.00000 0.00000 0.00002 0.00002 -1.09437 D35 1.01870 0.00000 0.00000 0.00002 0.00002 1.01872 D36 -1.11843 0.00000 0.00000 0.00002 0.00002 -1.11841 D37 1.00377 0.00000 0.00000 0.00002 0.00002 1.00380 D38 3.11687 0.00000 0.00000 0.00002 0.00002 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 -0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03433 -0.00000 0.00000 -0.00001 -0.00001 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 0.00000 0.00000 -0.00000 -0.00000 -2.14163 D53 1.03894 0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 -0.00000 0.00000 0.00000 0.00000 0.98309 D59 3.07741 -0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 0.00000 0.00000 0.00000 0.00000 0.99983 D63 2.33834 0.00000 0.00000 -0.00001 -0.00001 2.33833 D64 -0.80524 0.00000 0.00000 -0.00001 -0.00001 -0.80525 D65 -1.81009 -0.00000 0.00000 -0.00001 -0.00001 -1.81010 D66 1.32952 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27575 -0.00000 0.00000 -0.00001 -0.00001 0.27574 D68 -2.86783 -0.00000 0.00000 -0.00001 -0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00001 -0.00001 2.85478 D74 -0.28465 -0.00000 0.00000 -0.00001 -0.00001 -0.28467 D75 -0.29982 -0.00000 0.00000 -0.00002 -0.00002 -0.29984 D76 2.84391 -0.00000 0.00000 -0.00002 -0.00002 2.84390 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00660 -0.00000 0.00000 0.00000 0.00000 0.00660 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 -0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 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 0.000032 0.000004 NO Predicted change in Energy=-1.527942D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995284 7.984993 6.707001 2 9 0 -2.013255 10.796956 2.824107 3 9 0 2.465006 9.474909 0.055340 4 8 0 1.049350 8.394185 4.508636 5 7 0 1.082629 11.161260 5.094712 6 7 0 2.109832 10.877151 5.921972 7 7 0 2.698289 12.493226 4.451684 8 7 0 -0.529509 7.361454 6.476907 9 7 0 3.814720 4.262533 11.911969 10 6 0 3.050882 11.702726 5.498297 11 6 0 1.451401 12.117210 4.223883 12 6 0 -0.144337 10.404385 5.144987 13 6 0 -0.083827 9.167762 4.205480 14 6 0 -1.387559 8.322385 4.373127 15 6 0 -1.376793 7.100106 3.447924 16 6 0 -1.519750 7.874608 5.800607 17 6 0 -2.201347 7.297035 8.062450 18 6 0 -0.888213 7.035640 7.764945 19 6 0 3.015737 4.734959 11.210633 20 6 0 0.111599 6.450095 8.664309 21 6 0 -0.089917 6.416684 10.052586 22 6 0 0.857136 5.851884 10.892021 23 6 0 2.034202 5.314800 10.349165 24 6 0 2.251422 5.349814 8.964343 25 6 0 1.294775 5.913930 8.134132 26 6 0 0.063575 9.644275 2.769434 27 6 0 1.204422 9.322827 2.034226 28 6 0 1.351659 9.799483 0.739533 29 6 0 0.395584 10.598719 0.128778 30 6 0 -0.747995 10.925731 0.851696 31 6 0 -0.893003 10.448034 2.145214 32 1 0 4.024829 11.739407 5.967458 33 1 0 0.788529 12.504028 3.463090 34 1 0 0.848974 7.941034 5.352920 35 1 0 -2.242248 8.957266 4.125858 36 1 0 -2.739491 7.104876 8.980150 37 1 0 -0.985595 6.851373 10.484966 38 1 0 0.697376 5.831393 11.965104 39 1 0 3.163175 4.933146 8.548629 40 1 0 1.454064 5.936124 7.061427 41 1 0 1.973106 8.705233 2.482057 42 1 0 0.544975 10.954413 -0.884949 43 1 0 -1.528243 11.547347 0.425291 44 1 0 -0.975344 11.056833 4.874955 45 1 0 -0.275451 10.079373 6.178280 46 1 0 -0.498777 6.482916 3.651683 47 1 0 -2.274103 6.495435 3.601928 48 1 0 -1.346559 7.413056 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893709 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621614 4.241520 4.796237 0.000000 5 N 5.414566 3.856536 5.490902 2.828657 0.000000 6 N 5.919717 5.157814 6.042334 3.047501 1.349157 7 N 7.604432 5.265453 5.337837 4.418640 2.190427 8 N 2.553779 5.229448 7.393939 2.726431 4.352928 9 N 9.344761 12.619557 13.021914 8.917801 10.076297 10 C 7.199905 5.798035 5.910347 3.991492 2.080886 11 C 6.558513 3.963116 5.038442 3.755482 1.344683 12 C 4.052314 3.005570 5.794575 2.422960 1.442510 13 C 4.016607 2.878395 4.880015 1.405139 2.474953 14 C 2.854046 2.985709 5.900326 2.441730 3.831674 15 C 3.744879 3.802752 5.648782 2.947188 5.025300 16 C 1.735205 4.200383 7.172680 2.922230 4.251206 17 C 1.714895 6.302782 9.520073 4.939672 5.875730 18 C 2.541705 6.310713 8.753978 4.025338 5.294819 19 C 8.183996 11.505320 12.133053 7.885010 9.079578 20 C 3.979910 7.584073 9.423501 4.682786 5.989992 21 C 4.700392 8.668155 10.762216 5.995317 6.961780 22 C 6.075004 9.888585 11.538856 6.873707 7.864421 23 C 6.759513 10.151967 11.111027 6.675652 7.918072 24 C 6.290284 9.249936 9.819998 5.528698 7.079056 25 C 4.972988 7.936207 8.906004 4.399560 6.067748 26 C 5.254928 2.375896 3.627928 2.357817 2.957471 27 C 6.423562 3.626350 2.351210 2.647475 3.572288 28 C 7.602563 4.082039 1.346480 4.033905 4.571039 29 C 7.848730 3.620304 2.356024 4.946770 5.044698 30 C 6.926965 2.346885 3.614200 4.797122 4.627077 31 C 5.594288 1.355583 4.073177 3.684670 3.620960 32 H 7.995283 6.872215 6.520287 4.708732 3.122896 33 H 6.727694 3.342512 4.857870 4.248765 2.133473 34 H 4.076001 4.769019 5.747059 0.978935 3.239000 35 H 2.859140 2.265271 6.244622 3.361279 4.105007 36 H 2.450967 7.214966 10.599815 6.001006 6.794078 37 H 4.426846 8.678276 11.294542 6.499061 7.204688 38 H 6.776531 10.749984 12.579436 7.892447 8.703919 39 H 7.115615 9.692773 9.656656 5.724386 7.419409 40 H 4.911230 7.321535 7.913928 3.566876 5.595354 41 H 6.561539 4.514795 2.592937 2.248799 3.694724 42 H 8.887553 4.508484 2.599922 5.991654 6.007345 43 H 7.369020 2.559813 4.514188 5.767159 5.363693 44 H 4.107646 2.313174 6.129207 3.365007 2.072307 45 H 3.473250 3.845174 6.735419 2.717106 2.046700 46 H 4.221818 4.646446 5.538024 2.604614 5.144908 47 H 3.518573 4.379055 6.626817 3.933537 5.938517 48 H 4.646176 3.474805 4.927620 3.338424 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431049 6.391815 0.000000 9 N 9.085146 11.164523 7.616793 0.000000 10 C 1.321610 1.358164 5.711701 9.852671 0.000000 11 C 2.203357 1.322123 5.622929 11.242237 2.086688 12 C 2.430738 3.595059 3.343920 9.959344 3.466979 13 C 3.268103 4.342752 2.936114 9.932267 4.233654 14 C 4.599728 5.839199 2.466887 10.018995 5.691439 15 C 5.704694 6.833708 3.156094 10.326843 6.707641 16 C 4.712097 6.398678 1.304333 8.879887 5.969637 17 C 5.998761 8.002778 2.305024 7.760159 7.319215 18 C 5.209801 7.322973 1.376178 6.856057 6.514281 19 C 8.155802 10.294409 6.471120 1.163372 9.010094 20 C 5.577828 7.807471 2.454856 5.389419 6.800967 21 C 6.465031 8.721729 3.724420 4.831549 7.651693 22 C 7.178017 9.432667 4.867732 3.509079 8.254522 23 C 7.109536 9.314026 5.075016 2.592271 8.085181 24 C 6.310905 8.461212 4.238822 3.509214 7.280941 25 C 5.494682 7.669251 2.858275 4.832110 6.598614 26 C 3.955458 4.229445 4.394130 11.252564 4.539595 27 C 4.283721 4.257602 5.156638 11.401318 4.590548 28 C 5.347324 4.780139 6.511547 12.710147 5.399586 29 C 6.047914 5.251583 7.185710 13.808742 6.091074 30 C 5.820416 5.224350 6.662943 13.694752 6.051950 31 C 4.844075 4.732863 5.331292 12.482492 5.326505 32 H 2.100660 2.150703 6.337824 9.554319 1.081679 33 H 3.230893 2.150493 6.104620 12.184565 3.146807 34 H 3.245669 4.995462 1.870688 8.083820 4.361177 35 H 5.084544 6.084249 3.317759 10.924785 6.118691 36 H 6.862830 8.894423 3.349041 7.722187 8.172634 37 H 6.827112 9.044445 4.066046 5.637505 8.043360 38 H 7.998384 10.238904 5.828090 3.490270 9.046056 39 H 6.583316 8.611381 4.881048 3.490887 7.425924 40 H 5.112938 7.166201 2.511532 5.648129 6.184408 41 H 4.070496 4.330613 4.901801 10.585479 4.386830 42 H 6.984907 5.956875 8.262009 14.806539 6.898215 43 H 6.625576 5.913552 7.425714 14.613677 6.835783 44 H 3.262950 3.967110 4.052265 10.891594 4.125074 45 H 2.528184 4.201303 2.746053 9.134567 3.763262 46 H 5.591811 6.854564 2.958828 9.579598 6.576966 47 H 6.618226 7.837108 3.472621 10.541177 7.685543 48 H 6.028579 6.809859 4.157302 11.270444 6.879822 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325133 1.554211 0.000000 14 C 4.741589 2.544817 1.562845 0.000000 15 C 5.811379 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953197 2.505704 1.501892 2.481009 17 C 7.163186 4.732706 4.781184 3.914677 4.691750 18 C 6.620821 4.331972 4.226438 3.661897 4.345059 19 C 10.283941 8.883722 8.850379 8.888764 9.227561 20 C 7.323158 5.299768 5.225424 4.916013 5.463377 21 C 8.297314 6.323705 6.461974 6.129586 6.763480 22 C 9.169052 7.399771 7.522651 7.323797 7.871662 23 C 9.172323 7.598248 7.554881 7.514456 7.902489 24 C 8.301183 6.773170 6.532755 6.569446 6.830691 25 C 7.334525 5.583030 5.284153 5.209677 5.523118 26 C 3.186988 2.502848 1.520204 2.534761 3.001300 27 C 3.558676 3.558898 2.529422 3.631764 3.688048 28 C 4.185989 4.691688 3.804271 4.784155 4.697496 29 C 4.493379 5.048924 4.347065 5.135737 5.137932 30 C 4.198645 4.366755 3.844404 4.425712 4.665961 31 C 3.550105 3.092094 2.557061 3.118744 3.624876 32 H 3.131345 4.454289 5.157420 6.596354 7.553058 33 H 1.080664 2.847370 3.527438 4.801006 5.821616 34 H 4.367847 2.664207 1.921353 2.471336 3.047984 35 H 4.861882 2.744815 2.170122 1.093028 2.158158 36 H 8.081407 5.685953 5.839993 4.953252 5.697586 37 H 8.536342 6.468925 6.753576 6.299208 7.052294 38 H 10.000327 8.254377 8.482535 8.257730 8.857435 39 H 8.558292 7.242850 6.880257 7.044923 7.164092 40 H 6.801285 5.117908 4.578758 4.582141 4.735611 41 H 3.866228 3.802877 2.723067 3.875150 3.838119 42 H 5.317318 6.094080 5.431388 6.189477 6.109228 43 H 4.861309 5.049464 4.694528 5.099567 5.379331 44 H 2.727157 1.090495 2.193534 2.810509 4.225312 45 H 3.309752 1.091108 2.181672 2.753610 4.188535 46 H 5.989647 4.211116 2.772592 2.166578 1.092407 47 H 6.772781 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032127 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263800 1.428899 2.797148 24 C 5.532228 4.942897 3.760036 2.451130 2.424764 25 C 4.148632 3.760450 2.481929 3.717060 1.403020 26 C 3.850539 6.217349 5.715419 10.201494 6.704823 27 C 4.868683 7.214054 6.515481 10.418053 7.307862 28 C 6.128997 8.515351 7.874787 11.750000 8.692423 29 C 6.577152 8.977099 8.523774 12.808450 9.494578 30 C 5.864868 8.202112 7.933819 12.641159 9.044730 31 C 4.514115 6.830391 6.574636 11.406108 7.713063 32 H 6.760686 7.930254 7.035224 8.807465 7.110781 33 H 5.676589 7.563480 7.156863 11.195682 8.010057 34 H 2.411574 4.130465 3.107317 7.020440 3.705660 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611672 2.942313 37 H 4.824474 2.746862 2.727994 4.584371 2.163250 38 H 6.862317 5.077540 4.648186 2.673236 3.408985 39 H 6.175242 5.882384 4.631241 2.673440 3.409786 40 H 3.767088 4.026928 2.681443 4.593204 2.153046 41 H 4.889044 7.109842 6.235671 9.645630 6.838939 42 H 7.644930 10.048614 9.603722 13.823508 10.567167 43 H 6.510231 8.766095 8.639194 13.541786 9.826112 44 H 3.358537 5.079300 4.952740 9.799777 6.063224 45 H 2.559669 3.873057 3.486731 8.044827 4.416085 46 H 2.756278 4.797541 4.168464 8.517328 5.049758 47 H 2.702842 4.532561 4.420772 9.432606 5.596546 48 H 3.435153 5.726780 5.396695 10.188781 6.502493 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386596 0.000000 26 C 7.967761 8.999355 8.948746 7.848948 6.649160 27 C 8.626417 9.519904 9.267741 8.056523 6.988390 28 C 10.012713 10.904178 10.626537 9.394500 8.353494 29 C 10.779939 11.772547 11.621583 10.443292 9.318878 30 C 10.267470 11.363472 11.376515 10.290889 9.073309 31 C 8.911973 10.034651 10.110561 9.076331 7.823786 32 H 7.870883 8.303525 8.027299 7.276895 6.788510 33 H 9.013816 9.972198 10.032683 9.142572 8.093473 34 H 5.029116 5.919987 5.767524 4.660864 3.470307 35 H 6.798028 8.064152 8.383623 7.524475 6.151316 36 H 2.940063 4.261568 5.278894 5.290530 4.290618 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413705 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173520 8.950669 8.566806 7.304542 6.340147 42 H 11.858488 12.838624 12.658134 11.460019 10.359175 43 H 11.003513 12.152398 12.248222 11.207618 9.956458 44 H 7.008768 8.164225 8.485004 7.726913 6.498087 45 H 5.334788 6.432244 6.740321 6.042844 4.862292 46 H 6.414289 7.393186 7.255119 6.088668 4.861371 47 H 6.810863 7.960167 8.092008 7.109734 5.797923 48 H 7.817832 8.910150 8.888497 7.764004 6.487889 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505314 5.409702 6.183878 6.968700 7.043646 33 H 3.030660 3.512074 3.879361 3.860343 3.416330 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102168 36 H 7.271776 8.289729 9.586771 10.019102 9.199823 37 H 8.272273 9.072996 10.446414 11.099589 10.462157 38 H 9.974975 10.538954 11.924231 12.763898 12.310533 39 H 8.074736 8.095891 9.377890 10.519134 10.509572 40 H 5.839953 6.066698 7.409614 8.421508 8.264745 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978429 4.908929 4.961401 4.031809 45 H 3.453184 4.464926 5.683818 6.108721 5.414066 46 H 3.329984 3.685396 4.785848 5.490953 5.257436 47 H 4.009112 4.748891 5.679453 6.002244 5.433259 48 H 2.665062 3.207688 3.966853 4.283288 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.360996 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989124 4.939233 0.000000 35 H 2.822375 7.099864 4.712153 3.477652 0.000000 36 H 7.829596 8.735630 8.487385 5.170400 5.219459 37 H 9.082731 8.330973 9.187315 5.557958 6.815587 38 H 10.966901 9.052532 10.808173 6.942229 8.936792 39 H 9.373916 7.330081 9.424431 4.961398 8.060586 40 H 7.073557 6.440784 7.518532 2.702738 5.604247 41 H 3.371261 5.056066 4.098352 3.176402 4.531535 42 H 3.392062 7.725353 4.622344 6.934254 6.071688 43 H 2.137792 7.847873 3.938387 6.552723 4.573021 44 H 2.798017 5.163449 2.683092 3.642086 2.564055 45 H 4.096694 4.614387 3.792526 2.553045 3.056117 46 H 4.259932 7.311397 6.160073 2.614717 3.063811 47 H 4.433113 8.530623 6.745530 3.861261 2.517166 48 H 3.079325 7.764578 5.621798 3.716570 2.482325 36 37 38 39 40 36 H 0.000000 37 H 2.324841 0.000000 38 H 4.726919 2.462429 0.000000 39 H 6.304292 4.963999 4.308053 0.000000 40 H 4.757455 4.302352 4.962821 2.477659 0.000000 41 H 8.185043 8.731395 9.990727 7.242113 5.376616 42 H 11.087237 12.184110 13.834465 11.493608 9.442169 43 H 9.715363 11.115022 13.068772 11.478052 9.187942 44 H 5.965133 7.011293 8.965123 8.253652 6.074895 45 H 4.771750 5.428797 7.244243 6.627696 4.575771 46 H 5.813793 6.860503 8.424265 6.308071 3.967231 47 H 5.432612 7.011644 8.900188 7.514958 5.116658 48 H 6.732035 8.111480 9.907129 8.017534 5.634207 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510633 0.000000 45 H 4.539419 7.164355 6.068057 1.773115 0.000000 46 H 3.523765 6.454822 6.092443 4.758595 4.400916 47 H 4.916920 6.925442 6.014079 4.910573 4.845287 48 H 3.563210 5.188126 4.585722 4.419877 4.745975 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431384127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887297851 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000001 0.000006 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2029. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1358 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 554. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2254 856. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000220 -0.000003010 -0.000001897 2 9 -0.000000549 -0.000001627 -0.000000893 3 9 0.000002055 0.000002599 0.000001318 4 8 0.000000653 0.000000679 0.000000467 5 7 -0.000002057 0.000000572 0.000000831 6 7 -0.000002364 0.000001537 0.000001229 7 7 -0.000002728 0.000002080 0.000001942 8 7 0.000000458 -0.000000845 -0.000000676 9 7 0.000000160 0.000002050 0.000001273 10 6 -0.000002695 0.000002393 0.000001881 11 6 -0.000002432 0.000001159 0.000001075 12 6 -0.000001390 -0.000000344 0.000000024 13 6 0.000000063 -0.000000155 -0.000000149 14 6 0.000000754 -0.000001274 -0.000000955 15 6 0.000002325 -0.000001248 -0.000001163 16 6 0.000000424 -0.000001642 -0.000001059 17 6 -0.000000349 -0.000002560 -0.000001502 18 6 0.000000008 -0.000001359 -0.000000924 19 6 0.000000071 0.000001490 0.000000900 20 6 0.000000051 -0.000000661 -0.000000437 21 6 -0.000000677 -0.000001040 -0.000000463 22 6 -0.000000712 -0.000000294 -0.000000107 23 6 0.000000194 0.000000716 0.000000434 24 6 0.000000817 0.000001133 0.000000617 25 6 0.000000790 0.000000453 0.000000149 26 6 0.000000477 0.000000157 0.000000014 27 6 0.000001114 0.000001241 0.000000630 28 6 0.000001568 0.000001520 0.000000650 29 6 0.000001077 0.000000814 0.000000360 30 6 0.000000402 -0.000000268 -0.000000248 31 6 0.000000253 -0.000000581 -0.000000386 32 1 -0.000003028 0.000003066 0.000002459 33 1 -0.000002356 0.000000678 0.000000767 34 1 0.000000566 0.000000490 0.000000160 35 1 0.000000348 -0.000002005 -0.000001320 36 1 -0.000000713 -0.000003109 -0.000001871 37 1 -0.000001293 -0.000001844 -0.000000953 38 1 -0.000001225 -0.000000616 -0.000000184 39 1 0.000001389 0.000001980 0.000001004 40 1 0.000001343 0.000000723 0.000000236 41 1 0.000001466 0.000001819 0.000000901 42 1 0.000001361 0.000001085 0.000000450 43 1 0.000000156 -0.000000873 -0.000000583 44 1 -0.000001834 -0.000001000 -0.000000373 45 1 -0.000001732 -0.000000682 -0.000000127 46 1 0.000002690 -0.000000446 -0.000000744 47 1 0.000002725 -0.000001953 -0.000001692 48 1 0.000002597 -0.000000997 -0.000001063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003109 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 0.000000113 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= -2.50D-11 DEPred=-1.53D-11 R= 1.64D+00 Trust test= 1.64D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00210 0.00289 0.00325 0.00451 0.00747 Eigenvalues --- 0.00869 0.00965 0.01490 0.01599 0.01657 Eigenvalues --- 0.01811 0.01901 0.02047 0.02065 0.02125 Eigenvalues --- 0.02137 0.02157 0.02171 0.02182 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02233 Eigenvalues --- 0.02239 0.02242 0.02290 0.02292 0.02442 Eigenvalues --- 0.02490 0.02575 0.03171 0.03541 0.04687 Eigenvalues --- 0.04794 0.04891 0.05278 0.05500 0.05563 Eigenvalues --- 0.05635 0.06066 0.06416 0.06746 0.07230 Eigenvalues --- 0.07341 0.08471 0.08501 0.09367 0.12798 Eigenvalues --- 0.15219 0.15761 0.15771 0.15914 0.15985 Eigenvalues --- 0.15998 0.16001 0.16004 0.16007 0.16015 Eigenvalues --- 0.16026 0.16110 0.16162 0.17015 0.18604 Eigenvalues --- 0.19384 0.20617 0.21266 0.22019 0.22187 Eigenvalues --- 0.22720 0.22957 0.23451 0.23690 0.23976 Eigenvalues --- 0.24310 0.24719 0.24956 0.24978 0.25046 Eigenvalues --- 0.25187 0.25417 0.25803 0.25941 0.27141 Eigenvalues --- 0.28154 0.29579 0.29917 0.30190 0.30638 Eigenvalues --- 0.31988 0.33611 0.34397 0.34470 0.34594 Eigenvalues --- 0.34621 0.34857 0.34900 0.35000 0.35292 Eigenvalues --- 0.35363 0.35393 0.35421 0.35431 0.35459 Eigenvalues --- 0.35658 0.35915 0.36052 0.36639 0.37137 Eigenvalues --- 0.40855 0.41426 0.42301 0.42351 0.42785 Eigenvalues --- 0.43085 0.43791 0.45376 0.46304 0.46514 Eigenvalues --- 0.46825 0.46981 0.47171 0.47381 0.47794 Eigenvalues --- 0.47941 0.48419 0.49525 0.52017 0.52500 Eigenvalues --- 0.53070 0.54209 0.54774 0.56159 0.59473 Eigenvalues --- 0.64149 0.67657 1.25851 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-8.73402863D-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= 2.09816865D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001609 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 -0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 -0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05115 0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 -0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 -0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 -0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 -0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 -0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 -0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 -0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 -0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09593 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 -0.00001 -0.00001 -1.55339 D15 2.59041 -0.00000 0.00000 -0.00002 -0.00002 2.59039 D16 0.54158 -0.00000 0.00000 -0.00002 -0.00002 0.54156 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48098 D18 -0.65841 -0.00000 0.00000 -0.00001 -0.00001 -0.65842 D19 -2.70724 -0.00000 0.00000 -0.00002 -0.00002 -2.70725 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 0.00000 0.00000 -0.00001 -0.00001 0.94593 D31 3.06815 -0.00000 0.00000 -0.00001 -0.00001 3.06814 D32 -1.10194 -0.00000 0.00000 -0.00001 -0.00001 -1.10195 D33 3.06661 -0.00000 0.00000 -0.00001 -0.00001 3.06660 D34 -1.09437 -0.00000 0.00000 -0.00001 -0.00001 -1.09438 D35 1.01872 -0.00000 0.00000 -0.00001 -0.00001 1.01871 D36 -1.11841 -0.00000 0.00000 -0.00001 -0.00001 -1.11842 D37 1.00380 -0.00000 0.00000 -0.00001 -0.00001 1.00378 D38 3.11689 -0.00000 0.00000 -0.00001 -0.00001 3.11688 D39 -1.04089 -0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98309 D59 3.07741 0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 0.00000 0.00000 0.00000 0.00000 0.99983 D63 2.33833 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80525 -0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81010 0.00000 0.00000 0.00001 0.00001 -1.81009 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27574 0.00000 0.00000 0.00001 0.00001 0.27575 D68 -2.86784 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85478 0.00000 0.00000 0.00001 0.00001 2.85479 D74 -0.28467 0.00000 0.00000 0.00001 0.00001 -0.28466 D75 -0.29984 0.00000 0.00000 0.00001 0.00001 -0.29983 D76 2.84390 0.00000 0.00000 0.00001 0.00001 2.84391 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11135 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 0.00000 0.00000 -0.00000 -0.00000 0.03254 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.787021D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995287 7.984985 6.706997 2 9 0 -2.013258 10.796961 2.824108 3 9 0 2.464994 9.474903 0.055331 4 8 0 1.049347 8.394187 4.508632 5 7 0 1.082634 11.161252 5.094719 6 7 0 2.109820 10.877143 5.922000 7 7 0 2.698316 12.493197 4.451704 8 7 0 -0.529509 7.361458 6.476905 9 7 0 3.814730 4.262554 11.911969 10 6 0 3.050885 11.702706 5.498332 11 6 0 1.451428 12.117189 4.223886 12 6 0 -0.144339 10.404387 5.144984 13 6 0 -0.083831 9.167764 4.205477 14 6 0 -1.387562 8.322387 4.373125 15 6 0 -1.376800 7.100109 3.447921 16 6 0 -1.519752 7.874609 5.800605 17 6 0 -2.201348 7.297028 8.062445 18 6 0 -0.888213 7.035640 7.764942 19 6 0 3.015744 4.734976 11.210633 20 6 0 0.111600 6.450099 8.664306 21 6 0 -0.089921 6.416677 10.052582 22 6 0 0.857134 5.851882 10.892018 23 6 0 2.034208 5.314813 10.349164 24 6 0 2.251433 5.349837 8.964343 25 6 0 1.294784 5.913948 8.134132 26 6 0 0.063570 9.644277 2.769430 27 6 0 1.204415 9.322825 2.034220 28 6 0 1.351649 9.799480 0.739526 29 6 0 0.395574 10.598718 0.128773 30 6 0 -0.748002 10.925733 0.851694 31 6 0 -0.893008 10.448037 2.145212 32 1 0 4.024824 11.739384 5.967508 33 1 0 0.788572 12.504004 3.463078 34 1 0 0.848971 7.941038 5.352918 35 1 0 -2.242252 8.957269 4.125858 36 1 0 -2.739494 7.104865 8.980144 37 1 0 -0.985605 6.851355 10.484961 38 1 0 0.697370 5.831383 11.965100 39 1 0 3.163192 4.933180 8.548630 40 1 0 1.454077 5.936150 7.061427 41 1 0 1.973098 8.705230 2.482049 42 1 0 0.544964 10.954411 -0.884954 43 1 0 -1.528249 11.547350 0.425290 44 1 0 -0.975339 11.056842 4.874946 45 1 0 -0.275462 10.079375 6.178275 46 1 0 -0.498784 6.482918 3.651678 47 1 0 -2.274110 6.495440 3.601926 48 1 0 -1.346567 7.413060 2.401008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893712 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621614 4.241520 4.796238 0.000000 5 N 5.414569 3.856544 5.490913 2.828649 0.000000 6 N 5.919707 5.157823 6.042370 3.047505 1.349156 7 N 7.604436 5.265474 5.337849 4.418622 2.190427 8 N 2.553779 5.229447 7.393938 2.726429 4.352916 9 N 9.344761 12.619554 13.021914 8.917799 10.076274 10 C 7.199898 5.798051 5.910384 3.991486 2.080886 11 C 6.558524 3.963134 5.038436 3.755462 1.344683 12 C 4.052321 3.005568 5.794577 2.422960 1.442510 13 C 4.016609 2.878394 4.880015 1.405139 2.474952 14 C 2.854046 2.985709 5.900324 2.441730 3.831673 15 C 3.744874 3.802753 5.648778 2.947190 5.025300 16 C 1.735205 4.200384 7.172678 2.922229 4.251201 17 C 1.714895 6.302784 9.520072 4.939673 5.875727 18 C 2.541705 6.310713 8.753977 4.025338 5.294810 19 C 8.183996 11.505317 12.133053 7.885008 9.079556 20 C 3.979910 7.584072 9.423500 4.682785 5.989977 21 C 4.700392 8.668157 10.762219 5.995319 6.961773 22 C 6.075004 9.888585 11.538859 6.873709 7.864409 23 C 6.759513 10.151965 11.111027 6.675650 7.918051 24 C 6.290285 9.249932 9.819994 5.528692 7.079028 25 C 4.972989 7.936202 8.905999 4.399554 6.067721 26 C 5.254930 2.375896 3.627928 2.357818 2.957478 27 C 6.423563 3.626350 2.351210 2.647476 3.572296 28 C 7.602563 4.082040 1.346480 4.033906 4.571050 29 C 7.848730 3.620304 2.356024 4.946770 5.044711 30 C 6.926967 2.346885 3.614200 4.797123 4.627090 31 C 5.594291 1.355584 4.073177 3.684670 3.620970 32 H 7.995269 6.872232 6.520337 4.708729 3.122896 33 H 6.727714 3.342533 4.857837 4.248739 2.133473 34 H 4.076001 4.769018 5.747060 0.978935 3.238988 35 H 2.859140 2.265272 6.244621 3.361279 4.105009 36 H 2.450967 7.214968 10.599814 6.001007 6.794076 37 H 4.426845 8.678281 11.294549 6.499067 7.204689 38 H 6.776531 10.749986 12.579441 7.892450 8.703912 39 H 7.115616 9.692766 9.656648 5.724377 7.419374 40 H 4.911231 7.321528 7.913919 3.566864 5.595320 41 H 6.561539 4.514795 2.592937 2.248800 3.694728 42 H 8.887553 4.508484 2.599922 5.991654 6.007359 43 H 7.369023 2.559814 4.514188 5.767159 5.363707 44 H 4.107664 2.313169 6.129202 3.365007 2.072307 45 H 3.473250 3.845166 6.735424 2.717109 2.046700 46 H 4.221813 4.646446 5.538020 2.604617 5.144906 47 H 3.518566 4.379055 6.626813 3.933539 5.938516 48 H 4.646172 3.474806 4.927616 3.338427 5.215941 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431029 6.391794 0.000000 9 N 9.085112 11.164472 7.616794 0.000000 10 C 1.321610 1.358164 5.711678 9.852618 0.000000 11 C 2.203357 1.322124 5.622916 11.242202 2.086688 12 C 2.430738 3.595059 3.343918 9.959339 3.466979 13 C 3.268109 4.342749 2.936112 9.932265 4.233657 14 C 4.599726 5.839198 2.466887 10.018995 5.691438 15 C 5.704697 6.833706 3.156097 10.326849 6.707643 16 C 4.712085 6.398670 1.304333 8.879888 5.969625 17 C 5.998742 8.002770 2.305024 7.760159 7.319197 18 C 5.209778 7.322955 1.376178 6.856057 6.514256 19 C 8.155768 10.294361 6.471121 1.163372 9.010043 20 C 5.577800 7.807442 2.454857 5.389419 6.800932 21 C 6.465008 8.721708 3.724421 4.831549 7.651664 22 C 7.177991 9.432638 4.867732 3.509079 8.254486 23 C 7.109502 9.313983 5.075016 2.592271 8.085134 24 C 6.310866 8.461159 4.238822 3.509214 7.280887 25 C 5.494645 7.669204 2.858274 4.832110 6.598565 26 C 3.955477 4.229454 4.394129 11.252563 4.539613 27 C 4.283748 4.257608 5.156637 11.401317 4.590573 28 C 5.347356 4.780155 6.511546 12.710146 5.399621 29 C 6.047944 5.251609 7.185709 13.808740 6.091110 30 C 5.820439 5.224378 6.662942 13.694750 6.051981 31 C 4.844092 4.732883 5.331291 12.482489 5.326527 32 H 2.100660 2.150703 6.337797 9.554253 1.081679 33 H 3.230893 2.150493 6.104610 12.184536 3.146808 34 H 3.245660 4.995439 1.870686 8.083819 4.361160 35 H 5.084542 6.084256 3.317759 10.924784 6.118693 36 H 6.862811 8.894418 3.349041 7.722187 8.172616 37 H 6.827097 9.044438 4.066047 5.637504 8.043341 38 H 7.998361 10.238881 5.828091 3.490270 9.046025 39 H 6.583273 8.611317 4.881047 3.490887 7.425862 40 H 5.112897 7.166146 2.511531 5.648129 6.184354 41 H 4.070523 4.330609 4.901799 10.585479 4.386850 42 H 6.984938 5.956904 8.262008 14.806538 6.898255 43 H 6.625598 5.913585 7.425714 14.613675 6.835814 44 H 3.262947 3.967114 4.052271 10.891594 4.125074 45 H 2.528178 4.201302 2.746049 9.134568 3.763259 46 H 5.591815 6.854556 2.958832 9.579605 6.576965 47 H 6.618226 7.837106 3.472625 10.541184 7.685542 48 H 6.028588 6.809862 4.157305 11.270450 6.879830 11 12 13 14 15 11 C 0.000000 12 C 2.515668 0.000000 13 C 3.325127 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811375 3.913723 2.553596 1.532998 0.000000 16 C 5.414189 2.953198 2.505704 1.501892 2.481009 17 C 7.163188 4.732711 4.781186 3.914677 4.691747 18 C 6.620811 4.331973 4.226438 3.661897 4.345060 19 C 10.283908 8.883718 8.850377 8.888765 9.227566 20 C 7.323140 5.299767 5.225424 4.916014 5.463380 21 C 8.297306 6.323710 6.461978 6.129587 6.763481 22 C 9.169037 7.399774 7.522654 7.323798 7.871665 23 C 9.172294 7.598245 7.554880 7.514457 7.902494 24 C 8.301144 6.773161 6.532751 6.569447 6.830698 25 C 7.334491 5.583021 5.284149 5.209677 5.523125 26 C 3.186987 2.502848 1.520204 2.534761 3.001300 27 C 3.558669 3.558899 2.529422 3.631762 3.688046 28 C 4.185988 4.691689 3.804272 4.784154 4.697493 29 C 4.493387 5.048924 4.347064 5.135735 5.137929 30 C 4.198660 4.366755 3.844404 4.425712 4.665959 31 C 3.550117 3.092093 2.557060 3.118744 3.624876 32 H 3.131345 4.454288 5.157425 6.596352 7.553061 33 H 1.080664 2.847371 3.527427 4.801006 5.821609 34 H 4.367826 2.664205 1.921353 2.471337 3.047988 35 H 4.861890 2.744814 2.170122 1.093028 2.158158 36 H 8.081411 5.685959 5.839995 4.953252 5.697583 37 H 8.536346 6.468936 6.753582 6.299210 7.052294 38 H 10.000318 8.254383 8.482539 8.257732 8.857437 39 H 8.558243 7.242836 6.880250 7.044923 7.164101 40 H 6.801242 5.117894 4.578749 4.582141 4.735620 41 H 3.866213 3.802880 2.723067 3.875148 3.838116 42 H 5.317328 6.094080 5.431388 6.189475 6.109225 43 H 4.861330 5.049464 4.694528 5.099567 5.379330 44 H 2.727163 1.090495 2.193535 2.810515 4.225317 45 H 3.309754 1.091108 2.181671 2.753604 4.188532 46 H 5.989637 4.211118 2.772594 2.166578 1.092407 47 H 6.772779 4.711350 3.507551 2.172200 1.092936 48 H 5.768925 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217350 5.715419 10.201493 6.704822 27 C 4.868682 7.214054 6.515480 10.418052 7.307862 28 C 6.128996 8.515351 7.874787 11.749999 8.692423 29 C 6.577151 8.977100 8.523773 12.808449 9.494578 30 C 5.864868 8.202113 7.933819 12.641158 9.044729 31 C 4.514115 6.830392 6.574636 11.406106 7.713063 32 H 6.760671 7.930228 7.035192 8.807402 7.110737 33 H 5.676591 7.563491 7.156860 11.195655 8.010046 34 H 2.411573 4.130464 3.107317 7.020438 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611673 2.942314 37 H 4.824475 2.746860 2.727994 4.584370 2.163250 38 H 6.862317 5.077539 4.648186 2.673236 3.408985 39 H 6.175242 5.882385 4.631241 2.673440 3.409786 40 H 3.767088 4.026930 2.681443 4.593204 2.153046 41 H 4.889043 7.109842 6.235671 9.645630 6.838939 42 H 7.644929 10.048614 9.603722 13.823507 10.567166 43 H 6.510232 8.766096 8.639194 13.541785 9.826112 44 H 3.358547 5.079316 4.952750 9.799778 6.063231 45 H 2.559664 3.873059 3.486732 8.044828 4.416085 46 H 2.756278 4.797538 4.168465 8.517336 5.049761 47 H 2.702842 4.532557 4.420772 9.432614 5.596549 48 H 3.435153 5.726778 5.396695 10.188786 6.502495 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386596 0.000000 26 C 7.967764 8.999357 8.948745 7.848943 6.649155 27 C 8.626420 9.519907 9.267740 8.056519 6.988386 28 C 10.012717 10.904181 10.626536 9.394496 8.353490 29 C 10.779942 11.772549 11.621582 10.443288 9.318874 30 C 10.267473 11.363474 11.376513 10.290885 9.073305 31 C 8.911975 10.034652 10.110559 9.076326 7.823781 32 H 7.870843 8.303478 8.027240 7.276830 6.788453 33 H 9.013815 9.972190 10.032660 9.142538 8.093444 34 H 5.029119 5.919989 5.767523 4.660860 3.470302 35 H 6.798029 8.064152 8.383623 7.524474 6.151316 36 H 2.940062 4.261568 5.278895 5.290532 4.290620 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173523 8.950672 8.566805 7.304537 6.340142 42 H 11.858491 12.838626 12.658133 11.460015 10.359170 43 H 11.003515 12.152399 12.248220 11.207614 9.956454 44 H 7.008781 8.164234 8.485007 7.726910 6.498085 45 H 5.334794 6.432250 6.740322 6.042839 4.862286 46 H 6.414291 7.393189 7.255125 6.088676 4.861379 47 H 6.810862 7.960169 8.092015 7.109744 5.797933 48 H 7.817833 8.910153 8.888502 7.764010 6.487895 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505335 5.409735 6.183922 6.968744 7.043682 33 H 3.030646 3.512045 3.879335 3.860330 3.416332 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048220 5.009260 5.062525 4.102168 36 H 7.271777 8.289730 9.586772 10.019103 9.199825 37 H 8.272279 9.073003 10.446421 11.099595 10.462163 38 H 9.974979 10.538958 11.924236 12.763902 12.310536 39 H 8.074729 8.095883 9.377882 10.519126 10.509565 40 H 5.839945 6.066689 7.409605 8.421500 8.264738 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740049 3.978425 4.908924 4.961395 4.031803 45 H 3.453183 4.464929 5.683821 6.108721 5.414064 46 H 3.329983 3.685393 4.785845 5.490951 5.257435 47 H 4.009111 4.748889 5.679450 6.002241 5.433257 48 H 2.665061 3.207685 3.966850 4.283285 3.885554 31 32 33 34 35 31 C 0.000000 32 H 6.361021 0.000000 33 H 2.965042 4.162949 0.000000 34 H 4.428195 4.989108 4.939211 0.000000 35 H 2.822376 7.099865 4.712164 3.477652 0.000000 36 H 7.829598 8.735602 8.487400 5.170400 5.219458 37 H 9.082737 8.330943 9.187328 5.557962 6.815588 38 H 10.966905 9.052488 10.808172 6.942232 8.936793 39 H 9.373909 7.330008 9.424385 4.961391 8.060585 40 H 7.073550 6.440724 7.518492 2.702727 5.604247 41 H 3.371261 5.056095 4.098317 3.176403 4.531534 42 H 3.392062 7.725403 4.622333 6.934255 6.071687 43 H 2.137792 7.847910 3.938401 6.552723 4.573021 44 H 2.798011 5.163448 2.683101 3.642087 2.564060 45 H 4.096690 4.614382 3.792531 2.553046 3.056108 46 H 4.259932 7.311398 6.160059 2.614723 3.063811 47 H 4.433113 8.530622 6.745528 3.861265 2.517166 48 H 3.079324 7.764590 5.621790 3.716574 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324837 0.000000 38 H 4.726918 2.462429 0.000000 39 H 6.304294 4.963999 4.308053 0.000000 40 H 4.757458 4.302352 4.962821 2.477659 0.000000 41 H 8.185043 8.731402 9.990732 7.242105 5.376606 42 H 11.087237 12.184116 13.834469 11.493600 9.442161 43 H 9.715365 11.115027 13.068775 11.478045 9.187936 44 H 5.965150 7.011312 8.965136 8.253644 6.074887 45 H 4.771753 5.428808 7.244252 6.627688 4.575760 46 H 5.813790 6.860503 8.424267 6.308082 3.967243 47 H 5.432606 7.011640 8.900188 7.514971 5.116673 48 H 6.732032 8.111480 9.907131 8.017542 5.634215 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466466 5.958042 4.510626 0.000000 45 H 4.539425 7.164356 6.068053 1.773115 0.000000 46 H 3.523762 6.454819 6.092442 4.758599 4.400916 47 H 4.916917 6.925439 6.014078 4.910578 4.845282 48 H 3.563208 5.188122 4.585720 4.419879 4.745972 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326837 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8433259609 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7889173508 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2254. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2258 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2427 95. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000219 -0.000003024 -0.000001875 2 9 -0.000000509 -0.000001626 -0.000000985 3 9 0.000002143 0.000002586 0.000001267 4 8 0.000000595 0.000000793 0.000000268 5 7 -0.000002002 0.000000889 0.000000691 6 7 -0.000002136 0.000001331 0.000001357 7 7 -0.000003035 0.000002214 0.000001728 8 7 0.000000379 -0.000000912 -0.000000597 9 7 0.000000126 0.000002055 0.000001259 10 6 -0.000002763 0.000002210 0.000002002 11 6 -0.000002390 0.000001141 0.000001119 12 6 -0.000001474 -0.000000439 0.000000008 13 6 0.000000178 -0.000000177 -0.000000155 14 6 0.000000762 -0.000001335 -0.000000946 15 6 0.000002317 -0.000001111 -0.000001080 16 6 0.000000360 -0.000001642 -0.000001124 17 6 -0.000000362 -0.000002515 -0.000001581 18 6 0.000000059 -0.000001382 -0.000000822 19 6 0.000000207 0.000001434 0.000000962 20 6 0.000000038 -0.000000638 -0.000000399 21 6 -0.000000692 -0.000000985 -0.000000598 22 6 -0.000000601 -0.000000349 -0.000000105 23 6 0.000000014 0.000000784 0.000000482 24 6 0.000000798 0.000001137 0.000000559 25 6 0.000000750 0.000000430 0.000000144 26 6 0.000000509 0.000000146 0.000000035 27 6 0.000001214 0.000001226 0.000000553 28 6 0.000001384 0.000001547 0.000000799 29 6 0.000001142 0.000000813 0.000000305 30 6 0.000000470 -0.000000269 -0.000000244 31 6 0.000000090 -0.000000571 -0.000000390 32 1 -0.000002987 0.000003086 0.000002453 33 1 -0.000002266 0.000000655 0.000000883 34 1 0.000000569 0.000000404 0.000000240 35 1 0.000000346 -0.000002012 -0.000001339 36 1 -0.000000669 -0.000003131 -0.000001849 37 1 -0.000001289 -0.000001829 -0.000000954 38 1 -0.000001209 -0.000000611 -0.000000185 39 1 0.000001395 0.000001959 0.000001024 40 1 0.000001333 0.000000727 0.000000233 41 1 0.000001448 0.000001822 0.000000915 42 1 0.000001349 0.000001080 0.000000472 43 1 0.000000131 -0.000000874 -0.000000575 44 1 -0.000001854 -0.000001044 -0.000000361 45 1 -0.000001706 -0.000000570 -0.000000077 46 1 0.000002724 -0.000000455 -0.000000742 47 1 0.000002729 -0.000001972 -0.000001703 48 1 0.000002603 -0.000000997 -0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003131 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 0.000000158 RMS 0.000000034 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 78 DE= 4.82D-11 DEPred=-3.79D-12 R=-1.27D+01 Trust test=-1.27D+01 RLast= 5.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00234 0.00293 0.00334 0.00464 0.00708 Eigenvalues --- 0.00878 0.00966 0.01486 0.01598 0.01656 Eigenvalues --- 0.01810 0.01901 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02233 Eigenvalues --- 0.02239 0.02242 0.02288 0.02293 0.02440 Eigenvalues --- 0.02491 0.02586 0.03171 0.03542 0.04690 Eigenvalues --- 0.04796 0.04897 0.05277 0.05490 0.05558 Eigenvalues --- 0.05635 0.06061 0.06417 0.06737 0.07224 Eigenvalues --- 0.07329 0.08496 0.08502 0.09366 0.12798 Eigenvalues --- 0.15118 0.15719 0.15767 0.15909 0.15985 Eigenvalues --- 0.15998 0.16001 0.16004 0.16007 0.16014 Eigenvalues --- 0.16026 0.16107 0.16156 0.17011 0.18589 Eigenvalues --- 0.19288 0.20590 0.21212 0.22014 0.22161 Eigenvalues --- 0.22710 0.22959 0.23437 0.23699 0.23978 Eigenvalues --- 0.24311 0.24715 0.24957 0.24976 0.25048 Eigenvalues --- 0.25181 0.25424 0.25807 0.25926 0.27183 Eigenvalues --- 0.28175 0.29607 0.29962 0.30195 0.30645 Eigenvalues --- 0.31893 0.33620 0.34393 0.34470 0.34591 Eigenvalues --- 0.34613 0.34855 0.34885 0.35007 0.35291 Eigenvalues --- 0.35363 0.35393 0.35417 0.35431 0.35458 Eigenvalues --- 0.35657 0.35915 0.36041 0.36657 0.37131 Eigenvalues --- 0.40884 0.41434 0.42299 0.42313 0.42778 Eigenvalues --- 0.43086 0.43772 0.45377 0.46245 0.46498 Eigenvalues --- 0.46816 0.46967 0.47158 0.47379 0.47787 Eigenvalues --- 0.47944 0.48405 0.49543 0.51897 0.52342 Eigenvalues --- 0.52973 0.54237 0.54769 0.56150 0.59445 Eigenvalues --- 0.63907 0.67524 1.25826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.83383364D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34000816D-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 3.27906 0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89004 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 -0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 -0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 -0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 -0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09593 0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55339 0.00000 0.00000 0.00002 0.00002 -1.55337 D15 2.59039 0.00000 0.00000 0.00002 0.00002 2.59041 D16 0.54156 0.00000 0.00000 0.00002 0.00002 0.54158 D17 1.48098 0.00000 0.00000 0.00002 0.00002 1.48100 D18 -0.65842 0.00000 0.00000 0.00002 0.00002 -0.65840 D19 -2.70725 0.00000 0.00000 0.00002 0.00002 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94593 0.00000 0.00000 0.00001 0.00001 0.94595 D31 3.06814 0.00000 0.00000 0.00001 0.00001 3.06815 D32 -1.10195 0.00000 0.00000 0.00001 0.00001 -1.10194 D33 3.06660 0.00000 0.00000 0.00001 0.00001 3.06661 D34 -1.09438 0.00000 0.00000 0.00001 0.00001 -1.09437 D35 1.01871 0.00000 0.00000 0.00001 0.00001 1.01872 D36 -1.11842 0.00000 0.00000 0.00001 0.00001 -1.11841 D37 1.00378 0.00000 0.00000 0.00001 0.00001 1.00380 D38 3.11688 0.00000 0.00000 0.00001 0.00001 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 -0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 -0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 -0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81009 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27575 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86784 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00001 -0.00001 2.85477 D74 -0.28466 -0.00000 0.00000 -0.00001 -0.00001 -0.28467 D75 -0.29983 -0.00000 0.00000 -0.00002 -0.00002 -0.29985 D76 2.84391 -0.00000 0.00000 -0.00002 -0.00002 2.84389 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.244629D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995282 7.984996 6.707002 2 9 0 -2.013256 10.796952 2.824106 3 9 0 2.465010 9.474914 0.055343 4 8 0 1.049351 8.394185 4.508636 5 7 0 1.082626 11.161261 5.094711 6 7 0 2.109830 10.877153 5.921970 7 7 0 2.698282 12.493233 4.451686 8 7 0 -0.529509 7.361452 6.476906 9 7 0 3.814718 4.262527 11.911968 10 6 0 3.050879 11.702732 5.498296 11 6 0 1.451395 12.117214 4.223885 12 6 0 -0.144338 10.404384 5.144987 13 6 0 -0.083827 9.167761 4.205480 14 6 0 -1.387558 8.322383 4.373126 15 6 0 -1.376790 7.100104 3.447924 16 6 0 -1.519749 7.874607 5.800607 17 6 0 -2.201345 7.297039 8.062451 18 6 0 -0.888212 7.035641 7.764945 19 6 0 3.015735 4.734955 11.210632 20 6 0 0.111599 6.450095 8.664309 21 6 0 -0.089911 6.416695 10.052586 22 6 0 0.857141 5.851894 10.892022 23 6 0 2.034201 5.314798 10.349164 24 6 0 2.251415 5.349800 8.964341 25 6 0 1.294769 5.913917 8.134131 26 6 0 0.063576 9.644275 2.769434 27 6 0 1.204424 9.322828 2.034227 28 6 0 1.351662 9.799486 0.739535 29 6 0 0.395586 10.598721 0.128780 30 6 0 -0.747994 10.925731 0.851696 31 6 0 -0.893002 10.448033 2.145214 32 1 0 4.024826 11.739414 5.967456 33 1 0 0.788520 12.504032 3.463094 34 1 0 0.848974 7.941033 5.352921 35 1 0 -2.242248 8.957262 4.125856 36 1 0 -2.739489 7.104882 8.980152 37 1 0 -0.985584 6.851394 10.484967 38 1 0 0.697386 5.831412 11.965106 39 1 0 3.163164 4.933122 8.548626 40 1 0 1.454053 5.936104 7.061425 41 1 0 1.973109 8.705236 2.482059 42 1 0 0.544978 10.954416 -0.884947 43 1 0 -1.528242 11.547346 0.425290 44 1 0 -0.975347 11.056831 4.874954 45 1 0 -0.275452 10.079371 6.178280 46 1 0 -0.498774 6.482914 3.651684 47 1 0 -2.274101 6.495433 3.601927 48 1 0 -1.346554 7.413052 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893705 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621612 4.241520 4.796237 0.000000 5 N 5.414562 3.856534 5.490900 2.828658 0.000000 6 N 5.919714 5.157813 6.042329 3.047501 1.349156 7 N 7.604428 5.265451 5.337836 4.418644 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352930 9 N 9.344761 12.619557 13.021914 8.917801 10.076301 10 C 7.199902 5.798033 5.910343 3.991494 2.080886 11 C 6.558508 3.963115 5.038443 3.755485 1.344683 12 C 4.052309 3.005570 5.794574 2.422960 1.442510 13 C 4.016605 2.878395 4.880015 1.405139 2.474953 14 C 2.854046 2.985709 5.900327 2.441730 3.831675 15 C 3.744881 3.802753 5.648784 2.947188 5.025300 16 C 1.735204 4.200382 7.172680 2.922229 4.251205 17 C 1.714895 6.302779 9.520073 4.939671 5.875726 18 C 2.541705 6.310712 8.753977 4.025337 5.294818 19 C 8.183995 11.505320 12.133053 7.885009 9.079582 20 C 3.979910 7.584072 9.423501 4.682785 5.989993 21 C 4.700392 8.668151 10.762212 5.995312 6.961773 22 C 6.075005 9.888582 11.538852 6.873703 7.864416 23 C 6.759513 10.151967 11.111027 6.675652 7.918075 24 C 6.290284 9.249939 9.820002 5.528702 7.079067 25 C 4.972987 7.936210 8.906008 4.399564 6.067759 26 C 5.254927 2.375896 3.627928 2.357817 2.957470 27 C 6.423562 3.626350 2.351210 2.647475 3.572287 28 C 7.602563 4.082040 1.346480 4.033905 4.571036 29 C 7.848729 3.620304 2.356024 4.946770 5.044695 30 C 6.926964 2.346885 3.614200 4.797122 4.627075 31 C 5.594286 1.355584 4.073177 3.684670 3.620958 32 H 7.995280 6.872213 6.520281 4.708733 3.122896 33 H 6.727688 3.342510 4.857874 4.248769 2.133473 34 H 4.076000 4.769019 5.747059 0.978935 3.239003 35 H 2.859139 2.265270 6.244623 3.361279 4.105007 36 H 2.450968 7.214963 10.599815 6.001005 6.794073 37 H 4.426846 8.678268 11.294535 6.499053 7.204673 38 H 6.776532 10.749979 12.579430 7.892441 8.703909 39 H 7.115615 9.692779 9.656663 5.724393 7.419426 40 H 4.911228 7.321540 7.913937 3.566886 5.595373 41 H 6.561539 4.514795 2.592937 2.248799 3.694722 42 H 8.887552 4.508484 2.599922 5.991654 6.007342 43 H 7.369019 2.559813 4.514188 5.767159 5.363691 44 H 4.107640 2.313173 6.129206 3.365007 2.072306 45 H 3.473245 3.845175 6.735418 2.717106 2.046701 46 H 4.221820 4.646447 5.538028 2.604614 5.144909 47 H 3.518578 4.379054 6.626820 3.933537 5.938517 48 H 4.646179 3.474806 4.927622 3.338423 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431052 6.391818 0.000000 9 N 9.085152 11.164531 7.616793 0.000000 10 C 1.321610 1.358165 5.711704 9.852679 0.000000 11 C 2.203357 1.322123 5.622932 11.242243 2.086688 12 C 2.430739 3.595058 3.343920 9.959345 3.466979 13 C 3.268102 4.342754 2.936114 9.932267 4.233654 14 C 4.599728 5.839199 2.466886 10.018994 5.691440 15 C 5.704693 6.833710 3.156093 10.326841 6.707642 16 C 4.712097 6.398678 1.304333 8.879887 5.969637 17 C 5.998758 8.002774 2.305024 7.760158 7.319212 18 C 5.209802 7.322974 1.376178 6.856057 6.514282 19 C 8.155808 10.294416 6.471120 1.163372 9.010101 20 C 5.577830 7.807473 2.454856 5.389419 6.800970 21 C 6.465024 8.721721 3.724419 4.831549 7.651686 22 C 7.178013 9.432662 4.867731 3.509080 8.254517 23 C 7.109540 9.314032 5.075016 2.592271 8.085188 24 C 6.310919 8.461228 4.238822 3.509214 7.280958 25 C 5.494696 7.669266 2.858275 4.832110 6.598630 26 C 3.955456 4.229445 4.394130 11.252564 4.539594 27 C 4.283716 4.257602 5.156638 11.401317 4.590545 28 C 5.347319 4.780138 6.511547 12.710146 5.399582 29 C 6.047910 5.251580 7.185710 13.808741 6.091069 30 C 5.820412 5.224347 6.662943 13.694752 6.051946 31 C 4.844072 4.732861 5.331292 12.482492 5.326502 32 H 2.100660 2.150703 6.337828 9.554329 1.081679 33 H 3.230893 2.150493 6.104621 12.184570 3.146808 34 H 3.245670 4.995467 1.870688 8.083820 4.361180 35 H 5.084544 6.084249 3.317759 10.924785 6.118691 36 H 6.862827 8.894418 3.349041 7.722186 8.172631 37 H 6.827098 9.044429 4.066044 5.637505 8.043345 38 H 7.998374 10.238893 5.828089 3.490270 9.046046 39 H 6.583337 8.611406 4.881049 3.490887 7.425950 40 H 5.112961 7.166226 2.511533 5.648129 6.184434 41 H 4.070492 4.330615 4.901801 10.585479 4.386828 42 H 6.984902 5.956871 8.262009 14.806539 6.898210 43 H 6.625573 5.913549 7.425714 14.613677 6.835779 44 H 3.262950 3.967109 4.052265 10.891595 4.125074 45 H 2.528185 4.201303 2.746054 9.134569 3.763263 46 H 5.591811 6.854568 2.958826 9.579594 6.576968 47 H 6.618227 7.837109 3.472621 10.541175 7.685544 48 H 6.028577 6.809860 4.157301 11.270441 6.879821 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325134 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811380 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953196 2.505704 1.501892 2.481009 17 C 7.163182 4.732701 4.781183 3.914677 4.691751 18 C 6.620820 4.331970 4.226436 3.661897 4.345059 19 C 10.283946 8.883723 8.850379 8.888763 9.227559 20 C 7.323159 5.299767 5.225424 4.916013 5.463376 21 C 8.297307 6.323698 6.461970 6.129584 6.763480 22 C 9.169047 7.399766 7.522648 7.323796 7.871662 23 C 9.172327 7.598249 7.554881 7.514455 7.902487 24 C 8.301196 6.773177 6.532759 6.569447 6.830688 25 C 7.334538 5.583037 5.284158 5.209678 5.523115 26 C 3.186989 2.502847 1.520204 2.534762 3.001301 27 C 3.558678 3.558897 2.529422 3.631764 3.688050 28 C 4.185989 4.691687 3.804271 4.784156 4.697498 29 C 4.493377 5.048923 4.347065 5.135737 5.137934 30 C 4.198643 4.366755 3.844404 4.425712 4.665962 31 C 3.550104 3.092093 2.557061 3.118744 3.624877 32 H 3.131345 4.454289 5.157420 6.596354 7.553059 33 H 1.080664 2.847369 3.527440 4.801007 5.821619 34 H 4.367851 2.664208 1.921353 2.471336 3.047983 35 H 4.861882 2.744816 2.170122 1.093028 2.158158 36 H 8.081401 5.685948 5.839991 4.953252 5.697588 37 H 8.536327 6.468912 6.753568 6.299206 7.052296 38 H 10.000317 8.254368 8.482530 8.257729 8.857436 39 H 8.558313 7.242861 6.880264 7.044924 7.164087 40 H 6.801306 5.117921 4.578767 4.582143 4.735605 41 H 3.866231 3.802877 2.723067 3.875151 3.838120 42 H 5.317316 6.094079 5.431388 6.189477 6.109230 43 H 4.861307 5.049464 4.694528 5.099567 5.379332 44 H 2.727156 1.090495 2.193534 2.810508 4.225312 45 H 3.309752 1.091109 2.181672 2.753610 4.188535 46 H 5.989650 4.211117 2.772593 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233532 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716914 3.032128 2.500736 3.716767 1.403224 22 C 5.971891 4.410131 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942896 3.760036 2.451130 2.424764 25 C 4.148632 3.760449 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201494 6.704822 27 C 4.868684 7.214053 6.515480 10.418053 7.307862 28 C 6.128998 8.515351 7.874787 11.750000 8.692423 29 C 6.577152 8.977098 8.523773 12.808450 9.494578 30 C 5.864868 8.202110 7.933818 12.641159 9.044729 31 C 4.514115 6.830389 6.574635 11.406108 7.713062 32 H 6.760687 7.930252 7.035226 8.807474 7.110785 33 H 5.676588 7.563475 7.156861 11.195686 8.010057 34 H 2.411573 4.130463 3.107316 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824472 2.746864 2.727993 4.584371 2.163250 38 H 6.862316 5.077540 4.648186 2.673236 3.408985 39 H 6.175242 5.882382 4.631241 2.673440 3.409785 40 H 3.767089 4.026926 2.681442 4.593204 2.153046 41 H 4.889045 7.109842 6.235671 9.645630 6.838939 42 H 7.644930 10.048613 9.603722 13.823507 10.567167 43 H 6.510231 8.766093 8.639193 13.541786 9.826111 44 H 3.358535 5.079295 4.952738 9.799779 6.063223 45 H 2.559668 3.873053 3.486729 8.044829 4.416084 46 H 2.756278 4.797542 4.168463 8.517325 5.049756 47 H 2.702843 4.532565 4.420773 9.432605 5.596546 48 H 3.435154 5.726782 5.396694 10.188778 6.502492 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967756 8.999351 8.948746 7.848951 6.649164 27 C 8.626413 9.519901 9.267741 8.056527 6.988395 28 C 10.012709 10.904175 10.626536 9.394504 8.353498 29 C 10.779935 11.772543 11.621582 10.443296 9.318882 30 C 10.267466 11.363468 11.376515 10.290892 9.073313 31 C 8.911969 10.034647 10.110560 9.076334 7.823789 32 H 7.870876 8.303521 8.027307 7.276914 6.788528 33 H 9.013808 9.972192 10.032686 9.142583 8.093484 34 H 5.029112 5.919984 5.767524 4.660868 3.470311 35 H 6.798027 8.064151 8.383623 7.524476 6.151317 36 H 2.940064 4.261569 5.278893 5.290528 4.290616 37 H 1.085424 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173516 8.950665 8.566805 7.304546 6.340151 42 H 11.858484 12.838620 12.658133 11.460023 10.359178 43 H 11.003509 12.152394 12.248222 11.207621 9.956461 44 H 7.008761 8.164219 8.485005 7.726919 6.498093 45 H 5.334780 6.432239 6.740322 6.042851 4.862299 46 H 6.414289 7.393184 7.255116 6.088663 4.861366 47 H 6.810866 7.960170 8.092007 7.109730 5.797919 48 H 7.817831 8.910149 8.888494 7.764000 6.487886 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505311 5.409698 6.183873 6.968694 7.043642 33 H 3.030663 3.512078 3.879365 3.860344 3.416330 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102168 36 H 7.271774 8.289729 9.586771 10.019101 9.199822 37 H 8.272265 9.072989 10.446407 11.099582 10.462150 38 H 9.974970 10.538948 11.924225 12.763892 12.310527 39 H 8.074742 8.095898 9.377896 10.519140 10.509578 40 H 5.839961 6.066707 7.409622 8.421515 8.264752 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978429 4.908928 4.961400 4.031809 45 H 3.453184 4.464925 5.683817 6.108720 5.414066 46 H 3.329986 3.685399 4.785852 5.490957 5.257439 47 H 4.009112 4.748893 5.679455 6.002246 5.433260 48 H 2.665062 3.207689 3.966855 4.283290 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360993 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989127 4.939237 0.000000 35 H 2.822375 7.099864 4.712153 3.477652 0.000000 36 H 7.829594 8.735627 8.487378 5.170398 5.219459 37 H 9.082724 8.330958 9.187299 5.557951 6.815584 38 H 10.966896 9.052522 10.808162 6.942224 8.936791 39 H 9.373922 7.330110 9.424450 4.961404 8.060588 40 H 7.073564 6.440811 7.518551 2.702748 5.604249 41 H 3.371261 5.056063 4.098358 3.176402 4.531536 42 H 3.392062 7.725347 4.622346 6.934254 6.071688 43 H 2.137792 7.847869 3.938386 6.552724 4.573021 44 H 2.798017 5.163449 2.683089 3.642087 2.564054 45 H 4.096694 4.614388 3.792525 2.553046 3.056118 46 H 4.259934 7.311399 6.160078 2.614716 3.063811 47 H 4.433113 8.530624 6.745531 3.861261 2.517166 48 H 3.079326 7.764577 5.621800 3.716568 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726921 2.462430 0.000000 39 H 6.304289 4.964000 4.308053 0.000000 40 H 4.757452 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731388 9.990721 7.242120 5.376625 42 H 11.087236 12.184103 13.834459 11.493614 9.442177 43 H 9.715362 11.115014 13.068766 11.478058 9.187949 44 H 5.965127 7.011280 8.965115 8.253662 6.074906 45 H 4.771745 5.428783 7.244234 6.627707 4.575784 46 H 5.813795 6.860504 8.424264 6.308065 3.967224 47 H 5.432616 7.011650 8.900192 7.514951 5.116650 48 H 6.732038 8.111480 9.907128 8.017530 5.634203 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958048 4.510632 0.000000 45 H 4.539419 7.164355 6.068057 1.773115 0.000000 46 H 3.523768 6.454826 6.092445 4.758595 4.400916 47 H 4.916922 6.925444 6.014079 4.910572 4.845287 48 H 3.563211 5.188128 4.585724 4.419877 4.745975 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431878366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887792044 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000008 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3498 3327. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2427 95. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000276 -0.000002997 -0.000001873 2 9 -0.000000505 -0.000001624 -0.000000925 3 9 0.000002110 0.000002578 0.000001284 4 8 0.000000663 0.000000700 0.000000450 5 7 -0.000002045 0.000000635 0.000000850 6 7 -0.000002363 0.000001556 0.000001224 7 7 -0.000002730 0.000002208 0.000001814 8 7 0.000000399 -0.000000837 -0.000000643 9 7 0.000000119 0.000002070 0.000001244 10 6 -0.000002741 0.000002264 0.000001968 11 6 -0.000002456 0.000001019 0.000001135 12 6 -0.000001364 -0.000000305 0.000000002 13 6 0.000000014 -0.000000161 -0.000000152 14 6 0.000000797 -0.000001257 -0.000000985 15 6 0.000002286 -0.000001218 -0.000001156 16 6 0.000000489 -0.000001702 -0.000001036 17 6 -0.000000305 -0.000002570 -0.000001517 18 6 0.000000056 -0.000001371 -0.000000918 19 6 0.000000282 0.000001374 0.000001067 20 6 0.000000029 -0.000000645 -0.000000471 21 6 -0.000000674 -0.000001044 -0.000000534 22 6 -0.000000826 -0.000000253 -0.000000061 23 6 0.000000093 0.000000767 0.000000372 24 6 0.000000822 0.000001155 0.000000479 25 6 0.000000730 0.000000493 0.000000165 26 6 0.000000507 0.000000137 -0.000000004 27 6 0.000001120 0.000001229 0.000000640 28 6 0.000001482 0.000001543 0.000000698 29 6 0.000001118 0.000000807 0.000000319 30 6 0.000000398 -0.000000263 -0.000000211 31 6 0.000000190 -0.000000589 -0.000000386 32 1 -0.000003008 0.000003086 0.000002457 33 1 -0.000002325 0.000000692 0.000000774 34 1 0.000000557 0.000000490 0.000000160 35 1 0.000000352 -0.000002003 -0.000001322 36 1 -0.000000729 -0.000003111 -0.000001872 37 1 -0.000001283 -0.000001869 -0.000000939 38 1 -0.000001214 -0.000000637 -0.000000166 39 1 0.000001422 0.000001980 0.000001020 40 1 0.000001365 0.000000725 0.000000258 41 1 0.000001459 0.000001824 0.000000900 42 1 0.000001356 0.000001084 0.000000450 43 1 0.000000147 -0.000000870 -0.000000581 44 1 -0.000001847 -0.000001022 -0.000000334 45 1 -0.000001712 -0.000000662 -0.000000149 46 1 0.000002711 -0.000000447 -0.000000738 47 1 0.000002732 -0.000001957 -0.000001693 48 1 0.000002599 -0.000001001 -0.000001062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003111 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 0.000000194 RMS 0.000000036 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= -3.55D-11 DEPred=-8.24D-12 R= 4.30D+00 Trust test= 4.30D+00 RLast= 7.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00203 0.00284 0.00324 0.00446 0.00778 Eigenvalues --- 0.00869 0.00965 0.01484 0.01601 0.01657 Eigenvalues --- 0.01811 0.01901 0.02047 0.02064 0.02125 Eigenvalues --- 0.02137 0.02157 0.02170 0.02182 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02233 Eigenvalues --- 0.02238 0.02242 0.02291 0.02292 0.02444 Eigenvalues --- 0.02489 0.02567 0.03171 0.03542 0.04687 Eigenvalues --- 0.04796 0.04894 0.05281 0.05505 0.05563 Eigenvalues --- 0.05635 0.06072 0.06401 0.06751 0.07239 Eigenvalues --- 0.07360 0.08478 0.08512 0.09367 0.12815 Eigenvalues --- 0.15261 0.15743 0.15787 0.15930 0.15986 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16014 Eigenvalues --- 0.16027 0.16110 0.16162 0.17056 0.18609 Eigenvalues --- 0.19419 0.20572 0.21265 0.22019 0.22163 Eigenvalues --- 0.22692 0.22955 0.23452 0.23694 0.23982 Eigenvalues --- 0.24314 0.24716 0.24954 0.24978 0.25045 Eigenvalues --- 0.25185 0.25424 0.25804 0.25933 0.27224 Eigenvalues --- 0.28210 0.29591 0.29941 0.30190 0.30663 Eigenvalues --- 0.31960 0.33622 0.34399 0.34469 0.34594 Eigenvalues --- 0.34626 0.34864 0.34901 0.35003 0.35291 Eigenvalues --- 0.35363 0.35393 0.35414 0.35431 0.35460 Eigenvalues --- 0.35658 0.35915 0.36047 0.36658 0.37149 Eigenvalues --- 0.41139 0.41452 0.42262 0.42335 0.42745 Eigenvalues --- 0.43233 0.43807 0.45377 0.46215 0.46511 Eigenvalues --- 0.46831 0.46986 0.47154 0.47415 0.47798 Eigenvalues --- 0.47955 0.48447 0.49528 0.51962 0.52388 Eigenvalues --- 0.53074 0.54244 0.54774 0.56169 0.59526 Eigenvalues --- 0.64164 0.67608 1.25900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-2.67849121D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02750793D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 -0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 -0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 -0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 -0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 -0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 -0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11266 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 -0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 -0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 -0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89004 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 -0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00001 -0.00001 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82475 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 -0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09593 0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55337 -0.00000 0.00000 -0.00003 -0.00003 -1.55340 D15 2.59041 -0.00000 0.00000 -0.00003 -0.00003 2.59038 D16 0.54158 -0.00000 0.00000 -0.00003 -0.00003 0.54155 D17 1.48100 -0.00000 0.00000 -0.00003 -0.00003 1.48097 D18 -0.65840 -0.00000 0.00000 -0.00003 -0.00003 -0.65843 D19 -2.70723 -0.00000 0.00000 -0.00003 -0.00003 -2.70726 D20 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00001 0.00001 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00002 -0.00002 0.94593 D31 3.06815 -0.00000 0.00000 -0.00002 -0.00002 3.06813 D32 -1.10194 -0.00000 0.00000 -0.00002 -0.00002 -1.10196 D33 3.06661 -0.00000 0.00000 -0.00001 -0.00001 3.06659 D34 -1.09437 -0.00000 0.00000 -0.00001 -0.00001 -1.09439 D35 1.01872 -0.00000 0.00000 -0.00001 -0.00001 1.01871 D36 -1.11841 -0.00000 0.00000 -0.00001 -0.00001 -1.11842 D37 1.00380 -0.00000 0.00000 -0.00001 -0.00001 1.00378 D38 3.11689 -0.00000 0.00000 -0.00001 -0.00001 3.11688 D39 -1.04089 -0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00001 0.00001 -0.03433 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00001 0.00001 2.04067 D51 -1.06194 -0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00001 0.00001 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 -0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00002 0.00002 2.33834 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00002 0.00002 -1.81009 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00002 0.00002 0.27575 D68 -2.86784 -0.00000 0.00000 0.00001 0.00001 -2.86783 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00002 0.00002 2.85480 D74 -0.28467 0.00000 0.00000 0.00003 0.00003 -0.28465 D75 -0.29985 0.00000 0.00000 0.00003 0.00003 -0.29982 D76 2.84389 0.00000 0.00000 0.00003 0.00003 2.84392 D77 3.13309 -0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02811 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03254 D103 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 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 0.000033 0.000004 NO Predicted change in Energy=-1.536503D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995289 7.984980 6.706995 2 9 0 -2.013257 10.796967 2.824110 3 9 0 2.464983 9.474893 0.055322 4 8 0 1.049346 8.394189 4.508630 5 7 0 1.082640 11.161249 5.094720 6 7 0 2.109818 10.877142 5.922011 7 7 0 2.698331 12.493184 4.451709 8 7 0 -0.529508 7.361463 6.476906 9 7 0 3.814732 4.262562 11.911973 10 6 0 3.050889 11.702699 5.498345 11 6 0 1.451444 12.117178 4.223884 12 6 0 -0.144337 10.404389 5.144983 13 6 0 -0.083832 9.167766 4.205476 14 6 0 -1.387563 8.322391 4.373125 15 6 0 -1.376803 7.100113 3.447921 16 6 0 -1.519752 7.874611 5.800605 17 6 0 -2.201350 7.297023 8.062443 18 6 0 -0.888213 7.035640 7.764941 19 6 0 3.015747 4.734984 11.210635 20 6 0 0.111601 6.450100 8.664306 21 6 0 -0.089929 6.416663 10.052580 22 6 0 0.857127 5.851870 10.892017 23 6 0 2.034210 5.314818 10.349165 24 6 0 2.251443 5.349858 8.964346 25 6 0 1.294793 5.913967 8.134134 26 6 0 0.063567 9.644278 2.769428 27 6 0 1.204409 9.322822 2.034215 28 6 0 1.351642 9.799475 0.739520 29 6 0 0.395567 10.598715 0.128769 30 6 0 -0.748006 10.925734 0.851692 31 6 0 -0.893010 10.448041 2.145212 32 1 0 4.024825 11.739376 5.967529 33 1 0 0.788594 12.503990 3.463068 34 1 0 0.848970 7.941041 5.352916 35 1 0 -2.242252 8.957273 4.125859 36 1 0 -2.739497 7.104857 8.980140 37 1 0 -0.985620 6.851327 10.484958 38 1 0 0.697356 5.831359 11.965098 39 1 0 3.163210 4.933214 8.548634 40 1 0 1.454093 5.936180 7.061431 41 1 0 1.973092 8.705225 2.482043 42 1 0 0.544955 10.954406 -0.884959 43 1 0 -1.528252 11.547353 0.425290 44 1 0 -0.975335 11.056848 4.874947 45 1 0 -0.275461 10.079376 6.178274 46 1 0 -0.498787 6.482921 3.651676 47 1 0 -2.274114 6.495444 3.601927 48 1 0 -1.346571 7.413063 2.401008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893716 0.000000 3 F 8.733794 5.428508 0.000000 4 O 4.621616 4.241520 4.796238 0.000000 5 N 5.414574 3.856547 5.490920 2.828644 0.000000 6 N 5.919706 5.157826 6.042391 3.047508 1.349156 7 N 7.604441 5.265481 5.337860 4.418614 2.190427 8 N 2.553779 5.229448 7.393936 2.726429 4.352911 9 N 9.344762 12.619555 13.021919 8.917801 10.076266 10 C 7.199898 5.798057 5.910406 3.991484 2.080886 11 C 6.558531 3.963140 5.038436 3.755451 1.344683 12 C 4.052327 3.005567 5.794580 2.422959 1.442509 13 C 4.016611 2.878394 4.880016 1.405139 2.474951 14 C 2.854046 2.985711 5.900321 2.441730 3.831673 15 C 3.744870 3.802755 5.648771 2.947191 5.025299 16 C 1.735204 4.200385 7.172676 2.922229 4.251200 17 C 1.714895 6.302787 9.520071 4.939674 5.875730 18 C 2.541705 6.310715 8.753976 4.025339 5.294808 19 C 8.183996 11.505317 12.133057 7.885010 9.079548 20 C 3.979910 7.584073 9.423501 4.682786 5.989973 21 C 4.700391 8.668162 10.762226 5.995326 6.961780 22 C 6.075004 9.888590 11.538866 6.873715 7.864414 23 C 6.759514 10.151966 11.111030 6.675652 7.918044 24 C 6.290286 9.249928 9.819991 5.528688 7.079009 25 C 4.972990 7.936199 8.905994 4.399548 6.067702 26 C 5.254931 2.375896 3.627928 2.357818 2.957481 27 C 6.423562 3.626350 2.351210 2.647476 3.572301 28 C 7.602562 4.082040 1.346480 4.033906 4.571057 29 C 7.848730 3.620304 2.356024 4.946771 5.044718 30 C 6.926968 2.346885 3.614200 4.797123 4.627096 31 C 5.594293 1.355584 4.073177 3.684670 3.620974 32 H 7.995267 6.872238 6.520366 4.708730 3.122896 33 H 6.727725 3.342539 4.857822 4.248724 2.133473 34 H 4.076001 4.769017 5.747060 0.978935 3.238982 35 H 2.859140 2.265274 6.244619 3.361279 4.105010 36 H 2.450966 7.214972 10.599814 6.001009 6.794081 37 H 4.426844 8.678290 11.294559 6.499078 7.204706 38 H 6.776530 10.749993 12.579452 7.892459 8.703922 39 H 7.115617 9.692760 9.656641 5.724369 7.419346 40 H 4.911233 7.321521 7.913908 3.566850 5.595290 41 H 6.561537 4.514795 2.592937 2.248800 3.694731 42 H 8.887552 4.508484 2.599922 5.991654 6.007367 43 H 7.369024 2.559814 4.514188 5.767159 5.363713 44 H 4.107674 2.313169 6.129204 3.365007 2.072308 45 H 3.473255 3.845165 6.735427 2.717109 2.046699 46 H 4.221810 4.646448 5.538013 2.604617 5.144904 47 H 3.518559 4.379058 6.626806 3.933539 5.938515 48 H 4.646169 3.474808 4.927609 3.338428 5.215942 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431022 6.391786 0.000000 9 N 9.085100 11.164453 7.616795 0.000000 10 C 1.321610 1.358164 5.711669 9.852599 0.000000 11 C 2.203357 1.322124 5.622909 11.242190 2.086688 12 C 2.430737 3.595059 3.343917 9.959338 3.466979 13 C 3.268113 4.342748 2.936112 9.932267 4.233659 14 C 4.599726 5.839197 2.466888 10.018997 5.691438 15 C 5.704700 6.833704 3.156099 10.326853 6.707644 16 C 4.712081 6.398668 1.304333 8.879889 5.969621 17 C 5.998739 8.002772 2.305024 7.760159 7.319194 18 C 5.209772 7.322950 1.376178 6.856058 6.514248 19 C 8.155756 10.294343 6.471122 1.163372 9.010025 20 C 5.577791 7.807432 2.454857 5.389420 6.800920 21 C 6.465010 8.721711 3.724423 4.831549 7.651664 22 C 7.177990 9.432637 4.867734 3.509080 8.254483 23 C 7.109490 9.313967 5.075017 2.592271 8.085117 24 C 6.310842 8.461129 4.238821 3.509215 7.280856 25 C 5.494621 7.669177 2.858273 4.832111 6.598536 26 C 3.955487 4.229457 4.394129 11.252565 4.539622 27 C 4.283764 4.257613 5.156636 11.401320 4.590588 28 C 5.347374 4.780166 6.511545 12.710150 5.399640 29 C 6.047961 5.251622 7.185708 13.808743 6.091129 30 C 5.820452 5.224390 6.662942 13.694752 6.051996 31 C 4.844101 4.732891 5.331291 12.482491 5.326538 32 H 2.100660 2.150703 6.337787 9.554229 1.081679 33 H 3.230893 2.150493 6.104605 12.184524 3.146808 34 H 3.245658 4.995429 1.870686 8.083822 4.361154 35 H 5.084543 6.084258 3.317759 10.924785 6.118695 36 H 6.862809 8.894421 3.349041 7.722188 8.172614 37 H 6.827109 9.044454 4.066050 5.637504 8.043353 38 H 7.998367 10.238888 5.828093 3.490269 9.046030 39 H 6.583241 8.611274 4.881046 3.490888 7.425820 40 H 5.112862 7.166106 2.511529 5.648129 6.184314 41 H 4.070540 4.330610 4.901798 10.585483 4.386863 42 H 6.984956 5.956919 8.262007 14.806542 6.898276 43 H 6.625609 5.913599 7.425714 14.613677 6.835829 44 H 3.262945 3.967116 4.052271 10.891592 4.125073 45 H 2.528173 4.201302 2.746047 9.134566 3.763255 46 H 5.591818 6.854551 2.958834 9.579611 6.576965 47 H 6.618227 7.837105 3.472627 10.541189 7.685542 48 H 6.028593 6.809863 4.157306 11.270455 6.879835 11 12 13 14 15 11 C 0.000000 12 C 2.515668 0.000000 13 C 3.325123 1.554211 0.000000 14 C 4.741587 2.544818 1.562844 0.000000 15 C 5.811372 3.913724 2.553596 1.532998 0.000000 16 C 5.414187 2.953199 2.505704 1.501892 2.481009 17 C 7.163193 4.732716 4.781188 3.914677 4.691745 18 C 6.620809 4.331975 4.226439 3.661898 4.345059 19 C 10.283896 8.883716 8.850379 8.888766 9.227570 20 C 7.323134 5.299768 5.225425 4.916014 5.463381 21 C 8.297313 6.323719 6.461984 6.129589 6.763481 22 C 9.169040 7.399781 7.522659 7.323800 7.871665 23 C 9.172283 7.598244 7.554881 7.514458 7.902497 24 C 8.301121 6.773152 6.532747 6.569447 6.830703 25 C 7.334468 5.583011 5.284144 5.209677 5.523130 26 C 3.186985 2.502849 1.520204 2.534760 3.001299 27 C 3.558666 3.558901 2.529422 3.631760 3.688042 28 C 4.185988 4.691692 3.804272 4.784152 4.697488 29 C 4.493392 5.048927 4.347065 5.135734 5.137925 30 C 4.198666 4.366757 3.844404 4.425711 4.665958 31 C 3.550121 3.092094 2.557060 3.118745 3.624876 32 H 3.131345 4.454288 5.157428 6.596352 7.553064 33 H 1.080664 2.847371 3.527419 4.801004 5.821603 34 H 4.367815 2.664203 1.921352 2.471336 3.047989 35 H 4.861893 2.744815 2.170121 1.093028 2.158159 36 H 8.081418 5.685965 5.839998 4.953252 5.697579 37 H 8.536365 6.468952 6.753593 6.299214 7.052291 38 H 10.000328 8.254394 8.482547 8.257735 8.857436 39 H 8.558209 7.242821 6.880242 7.044922 7.164108 40 H 6.801207 5.117875 4.578738 4.582140 4.735628 41 H 3.866206 3.802882 2.723067 3.875146 3.838111 42 H 5.317334 6.094083 5.431388 6.189473 6.109221 43 H 4.861338 5.049465 4.694528 5.099567 5.379329 44 H 2.727167 1.090495 2.193536 2.810518 4.225320 45 H 3.309756 1.091108 2.181671 2.753603 4.188531 46 H 5.989631 4.211118 2.772594 2.166578 1.092407 47 H 6.772777 4.711351 3.507551 2.172200 1.092936 48 H 5.768922 4.233533 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692691 0.000000 20 C 3.590449 2.535598 1.466745 4.226048 0.000000 21 C 4.716916 3.032124 2.500736 3.716767 1.403224 22 C 5.971893 4.410128 3.771753 2.451243 2.424125 23 C 6.314474 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942899 3.760037 2.451131 2.424765 25 C 4.148632 3.760452 2.481929 3.717061 1.403020 26 C 3.850539 6.217352 5.715420 10.201495 6.704823 27 C 4.868681 7.214054 6.515481 10.418055 7.307863 28 C 6.128995 8.515352 7.874787 11.750002 8.692424 29 C 6.577150 8.977100 8.523774 12.808451 9.494578 30 C 5.864868 8.202114 7.933820 12.641160 9.044731 31 C 4.514116 6.830395 6.574638 11.406107 7.713064 32 H 6.760666 7.930222 7.035181 8.807378 7.110722 33 H 5.676591 7.563500 7.156861 11.195645 8.010042 34 H 2.411572 4.130466 3.107318 7.020441 3.705660 35 H 2.121070 4.272563 4.332322 9.781019 5.694211 36 H 3.491381 1.081063 2.215570 6.611674 2.942315 37 H 4.824476 2.746857 2.727994 4.584370 2.163250 38 H 6.862319 5.077537 4.648187 2.673236 3.408985 39 H 6.175241 5.882386 4.631241 2.673441 3.409786 40 H 3.767088 4.026932 2.681444 4.593204 2.153046 41 H 4.889041 7.109842 6.235671 9.645634 6.838940 42 H 7.644928 10.048614 9.603722 13.823509 10.567167 43 H 6.510232 8.766098 8.639195 13.541786 9.826113 44 H 3.358550 5.079323 4.952754 9.799777 6.063233 45 H 2.559664 3.873064 3.486733 8.044826 4.416085 46 H 2.756278 4.797535 4.168465 8.517340 5.049763 47 H 2.702841 4.532552 4.420771 9.432617 5.596549 48 H 3.435154 5.726776 5.396695 10.188791 6.502497 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403082 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967770 8.999363 8.948746 7.848939 6.649151 27 C 8.626427 9.519913 9.267742 8.056515 6.988381 28 C 10.012723 10.904188 10.626538 9.394493 8.353485 29 C 10.779948 11.772555 11.621583 10.443284 9.318870 30 C 10.267479 11.363479 11.376515 10.290882 9.073301 31 C 8.911981 10.034657 10.110560 9.076323 7.823777 32 H 7.870840 8.303470 8.027218 7.276795 6.788420 33 H 9.013824 9.972195 10.032651 9.142516 8.093424 34 H 5.029125 5.919994 5.767525 4.660857 3.470297 35 H 6.798030 8.064153 8.383624 7.524473 6.151315 36 H 2.940060 4.261566 5.278896 5.290534 4.290623 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159207 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173530 8.950679 8.566808 7.304534 6.340137 42 H 11.858497 12.838632 12.658135 11.460012 10.359166 43 H 11.003521 12.152404 12.248222 11.207610 9.956451 44 H 7.008790 8.164241 8.485006 7.726902 6.498077 45 H 5.334804 6.432257 6.740321 6.042829 4.862275 46 H 6.414291 7.393190 7.255129 6.088683 4.861385 47 H 6.810858 7.960167 8.092018 7.109751 5.797940 48 H 7.817834 8.910154 8.888505 7.764015 6.487899 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397743 1.386510 32 H 5.505347 5.409754 6.183947 6.968768 7.043700 33 H 3.030636 3.512030 3.879321 3.860322 3.416331 34 H 3.192536 3.612400 4.998988 5.878819 5.632028 35 H 2.762007 4.048218 5.009258 5.062524 4.102167 36 H 7.271779 8.289730 9.586772 10.019103 9.199826 37 H 8.272289 9.073013 10.446431 11.099605 10.462173 38 H 9.974988 10.538968 11.924246 12.763911 12.310545 39 H 8.074721 8.095876 9.377875 10.519119 10.509558 40 H 5.839935 6.066678 7.409595 8.421491 8.264729 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383432 2.165392 1.084902 44 H 2.740051 3.978427 4.908926 4.961397 4.031804 45 H 3.453184 4.464931 5.683824 6.108723 5.414064 46 H 3.329982 3.685389 4.785840 5.490947 5.257434 47 H 4.009110 4.748885 5.679445 6.002237 5.433256 48 H 2.665060 3.207681 3.966844 4.283280 3.885552 31 32 33 34 35 31 C 0.000000 32 H 6.361034 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989103 4.939198 0.000000 35 H 2.822376 7.099866 4.712168 3.477651 0.000000 36 H 7.829600 8.735597 8.487412 5.170402 5.219458 37 H 9.082747 8.330952 9.187349 5.557972 6.815591 38 H 10.966913 9.052489 10.808184 6.942240 8.936795 39 H 9.373902 7.329961 9.424353 4.961385 8.060583 40 H 7.073541 6.440681 7.518460 2.702714 5.604245 41 H 3.371261 5.056114 4.098300 3.176403 4.531532 42 H 3.392062 7.725429 4.622327 6.934254 6.071686 43 H 2.137792 7.847927 3.938404 6.552723 4.573022 44 H 2.798013 5.163447 2.683109 3.642086 2.564064 45 H 4.096690 4.614377 3.792534 2.553044 3.056107 46 H 4.259932 7.311399 6.160048 2.614724 3.063811 47 H 4.433113 8.530623 6.745524 3.861265 2.517166 48 H 3.079324 7.764596 5.621783 3.716575 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324831 0.000000 38 H 4.726915 2.462429 0.000000 39 H 6.304298 4.964000 4.308053 0.000000 40 H 4.757463 4.302352 4.962821 2.477658 0.000000 41 H 8.185043 8.731412 9.990742 7.242097 5.376593 42 H 11.087238 12.184126 13.834479 11.493593 9.442152 43 H 9.715367 11.115037 13.068783 11.478039 9.187928 44 H 5.965158 7.011329 8.965147 8.253630 6.074872 45 H 4.771759 5.428826 7.244263 6.627672 4.575740 46 H 5.813786 6.860501 8.424267 6.308091 3.967253 47 H 5.432600 7.011632 8.900183 7.514982 5.116686 48 H 6.732029 8.111479 9.907131 8.017548 5.634221 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958044 4.510628 0.000000 45 H 4.539428 7.164358 6.068053 1.773115 0.000000 46 H 3.523757 6.454815 6.092442 4.758602 4.400916 47 H 4.916912 6.925434 6.014077 4.910581 4.845280 48 H 3.563202 5.188117 4.585720 4.419882 4.745971 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326836 0.0737407 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431759797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887673871 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1358 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 626. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3335 928. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000174 -0.000003060 -0.000001843 2 9 -0.000000418 -0.000001666 -0.000000998 3 9 0.000002239 0.000002574 0.000001203 4 8 0.000000668 0.000000774 0.000000118 5 7 -0.000002257 0.000001015 0.000000611 6 7 -0.000001860 0.000001329 0.000001372 7 7 -0.000002979 0.000002095 0.000001757 8 7 0.000000270 -0.000000847 -0.000000676 9 7 0.000000070 0.000002087 0.000001198 10 6 -0.000002732 0.000002266 0.000002050 11 6 -0.000002382 0.000001153 0.000001215 12 6 -0.000001552 -0.000000655 -0.000000110 13 6 0.000000245 -0.000000053 -0.000000212 14 6 0.000000738 -0.000001371 -0.000000882 15 6 0.000002323 -0.000001008 -0.000000975 16 6 0.000000369 -0.000001711 -0.000001196 17 6 -0.000000481 -0.000002439 -0.000001668 18 6 0.000000081 -0.000001437 -0.000000715 19 6 0.000000240 0.000001427 0.000000988 20 6 0.000000060 -0.000000647 -0.000000297 21 6 -0.000000711 -0.000000957 -0.000000708 22 6 -0.000000402 -0.000000435 -0.000000161 23 6 -0.000000120 0.000000837 0.000000525 24 6 0.000000774 0.000001132 0.000000602 25 6 0.000000776 0.000000398 0.000000170 26 6 0.000000444 0.000000163 0.000000083 27 6 0.000001342 0.000001217 0.000000460 28 6 0.000001180 0.000001568 0.000000990 29 6 0.000001196 0.000000825 0.000000242 30 6 0.000000569 -0.000000300 -0.000000290 31 6 -0.000000086 -0.000000528 -0.000000285 32 1 -0.000003014 0.000003104 0.000002421 33 1 -0.000002295 0.000000685 0.000000873 34 1 0.000000619 0.000000290 0.000000414 35 1 0.000000316 -0.000001977 -0.000001353 36 1 -0.000000604 -0.000003142 -0.000001832 37 1 -0.000001290 -0.000001806 -0.000000947 38 1 -0.000001202 -0.000000601 -0.000000193 39 1 0.000001378 0.000001948 0.000001041 40 1 0.000001321 0.000000726 0.000000202 41 1 0.000001436 0.000001827 0.000000915 42 1 0.000001334 0.000001080 0.000000498 43 1 0.000000113 -0.000000876 -0.000000570 44 1 -0.000001877 -0.000001005 -0.000000458 45 1 -0.000001714 -0.000000527 -0.000000017 46 1 0.000002724 -0.000000463 -0.000000751 47 1 0.000002719 -0.000002009 -0.000001721 48 1 0.000002605 -0.000001002 -0.000001088 ------------------------------------------------------------------- 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 0.000000376 RMS 0.000000068 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= 1.59D-11 DEPred=-1.54D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00233 0.00294 0.00338 0.00470 0.00695 Eigenvalues --- 0.00879 0.00969 0.01489 0.01601 0.01656 Eigenvalues --- 0.01810 0.01901 0.02046 0.02064 0.02125 Eigenvalues --- 0.02137 0.02158 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02233 Eigenvalues --- 0.02239 0.02242 0.02290 0.02296 0.02440 Eigenvalues --- 0.02491 0.02592 0.03171 0.03542 0.04691 Eigenvalues --- 0.04801 0.04903 0.05276 0.05489 0.05554 Eigenvalues --- 0.05635 0.06062 0.06430 0.06721 0.07220 Eigenvalues --- 0.07320 0.08481 0.08511 0.09362 0.12793 Eigenvalues --- 0.14979 0.15712 0.15762 0.15910 0.15986 Eigenvalues --- 0.15998 0.16001 0.16003 0.16007 0.16014 Eigenvalues --- 0.16025 0.16112 0.16146 0.16975 0.18586 Eigenvalues --- 0.19302 0.20593 0.21187 0.22015 0.22168 Eigenvalues --- 0.22724 0.22953 0.23432 0.23695 0.23978 Eigenvalues --- 0.24310 0.24713 0.24951 0.24976 0.25051 Eigenvalues --- 0.25181 0.25436 0.25808 0.25924 0.27193 Eigenvalues --- 0.28152 0.29600 0.29966 0.30201 0.30660 Eigenvalues --- 0.31906 0.33645 0.34393 0.34468 0.34589 Eigenvalues --- 0.34618 0.34862 0.34887 0.35005 0.35290 Eigenvalues --- 0.35363 0.35392 0.35416 0.35431 0.35458 Eigenvalues --- 0.35657 0.35916 0.36044 0.36673 0.37131 Eigenvalues --- 0.40995 0.41428 0.42201 0.42303 0.42807 Eigenvalues --- 0.43129 0.43746 0.45377 0.46208 0.46479 Eigenvalues --- 0.46810 0.46957 0.47168 0.47368 0.47801 Eigenvalues --- 0.47951 0.48377 0.49541 0.51896 0.52275 Eigenvalues --- 0.53024 0.54236 0.54795 0.56154 0.59454 Eigenvalues --- 0.63891 0.67518 1.25871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-7.56547096D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33434089D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 -0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 -0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11266 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 -0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89004 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 -0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 -0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 -0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00001 0.00001 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82475 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06149 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55340 0.00000 0.00000 0.00003 0.00003 -1.55337 D15 2.59038 0.00000 0.00000 0.00003 0.00003 2.59041 D16 0.54155 0.00000 0.00000 0.00003 0.00003 0.54158 D17 1.48097 0.00000 0.00000 0.00003 0.00003 1.48100 D18 -0.65843 0.00000 0.00000 0.00003 0.00003 -0.65840 D19 -2.70726 0.00000 0.00000 0.00003 0.00003 -2.70723 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00001 -0.00001 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94593 0.00000 0.00000 0.00002 0.00002 0.94595 D31 3.06813 0.00000 0.00000 0.00002 0.00002 3.06815 D32 -1.10196 0.00000 0.00000 0.00002 0.00002 -1.10194 D33 3.06659 -0.00000 0.00000 0.00001 0.00001 3.06661 D34 -1.09439 0.00000 0.00000 0.00001 0.00001 -1.09437 D35 1.01871 0.00000 0.00000 0.00001 0.00001 1.01872 D36 -1.11842 -0.00000 0.00000 0.00001 0.00001 -1.11841 D37 1.00378 0.00000 0.00000 0.00001 0.00001 1.00380 D38 3.11688 0.00000 0.00000 0.00001 0.00001 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03433 -0.00000 0.00000 -0.00001 -0.00001 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00001 -0.00001 2.04067 D51 -1.06194 0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00001 -0.00001 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 0.00000 0.00000 1.00608 D55 3.10251 0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 -0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 -0.00000 0.00000 0.00000 0.00000 3.07742 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33834 -0.00000 0.00000 -0.00002 -0.00002 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81009 -0.00000 0.00000 -0.00002 -0.00002 -1.81011 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27575 -0.00000 0.00000 -0.00002 -0.00002 0.27573 D68 -2.86783 0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85480 -0.00000 0.00000 -0.00003 -0.00003 2.85477 D74 -0.28465 -0.00000 0.00000 -0.00003 -0.00003 -0.28468 D75 -0.29982 -0.00000 0.00000 -0.00003 -0.00003 -0.29985 D76 2.84392 -0.00000 0.00000 -0.00003 -0.00003 2.84388 D77 3.13310 0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02811 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.852419D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995281 7.984996 6.707001 2 9 0 -2.013256 10.796950 2.824105 3 9 0 2.465012 9.474918 0.055345 4 8 0 1.049351 8.394184 4.508636 5 7 0 1.082625 11.161261 5.094712 6 7 0 2.109829 10.877152 5.921970 7 7 0 2.698278 12.493236 4.451688 8 7 0 -0.529509 7.361450 6.476905 9 7 0 3.814718 4.262526 11.911967 10 6 0 3.050876 11.702733 5.498297 11 6 0 1.451392 12.117216 4.223887 12 6 0 -0.144340 10.404383 5.144987 13 6 0 -0.083827 9.167760 4.205480 14 6 0 -1.387558 8.322381 4.373125 15 6 0 -1.376788 7.100102 3.447923 16 6 0 -1.519749 7.874606 5.800606 17 6 0 -2.201344 7.297040 8.062451 18 6 0 -0.888212 7.035641 7.764945 19 6 0 3.015735 4.734954 11.210631 20 6 0 0.111599 6.450095 8.664308 21 6 0 -0.089907 6.416703 10.052587 22 6 0 0.857146 5.851902 10.892022 23 6 0 2.034201 5.314797 10.349164 24 6 0 2.251411 5.349791 8.964340 25 6 0 1.294765 5.913908 8.134129 26 6 0 0.063576 9.644275 2.769434 27 6 0 1.204426 9.322830 2.034228 28 6 0 1.351664 9.799488 0.739536 29 6 0 0.395587 10.598723 0.128781 30 6 0 -0.747994 10.925731 0.851697 31 6 0 -0.893002 10.448032 2.145214 32 1 0 4.024824 11.739416 5.967457 33 1 0 0.788516 12.504034 3.463097 34 1 0 0.848974 7.941032 5.352920 35 1 0 -2.242248 8.957260 4.125854 36 1 0 -2.739487 7.104884 8.980152 37 1 0 -0.985576 6.851410 10.484968 38 1 0 0.697394 5.831427 11.965107 39 1 0 3.163156 4.933106 8.548624 40 1 0 1.454046 5.936088 7.061422 41 1 0 1.973110 8.705237 2.482060 42 1 0 0.544980 10.954418 -0.884946 43 1 0 -1.528241 11.547346 0.425291 44 1 0 -0.975348 11.056829 4.874953 45 1 0 -0.275454 10.079370 6.178279 46 1 0 -0.498773 6.482912 3.651685 47 1 0 -2.274099 6.495431 3.601925 48 1 0 -1.346551 7.413051 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893704 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621612 4.241520 4.796237 0.000000 5 N 5.414559 3.856534 5.490899 2.828658 0.000000 6 N 5.919712 5.157813 6.042327 3.047500 1.349156 7 N 7.604425 5.265450 5.337836 4.418646 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352930 9 N 9.344760 12.619557 13.021913 8.917800 10.076302 10 C 7.199899 5.798033 5.910341 3.991495 2.080886 11 C 6.558505 3.963114 5.038444 3.755487 1.344683 12 C 4.052307 3.005570 5.794573 2.422960 1.442510 13 C 4.016604 2.878395 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900328 2.441730 3.831675 15 C 3.744883 3.802753 5.648785 2.947187 5.025300 16 C 1.735204 4.200381 7.172681 2.922229 4.251205 17 C 1.714895 6.302778 9.520073 4.939670 5.875724 18 C 2.541705 6.310710 8.753977 4.025336 5.294817 19 C 8.183995 11.505319 12.133053 7.885009 9.079582 20 C 3.979910 7.584071 9.423501 4.682784 5.989992 21 C 4.700392 8.668147 10.762209 5.995308 6.961766 22 C 6.075005 9.888578 11.538850 6.873700 7.864410 23 C 6.759512 10.151966 11.111027 6.675651 7.918075 24 C 6.290283 9.249941 9.820005 5.528704 7.079073 25 C 4.972987 7.936212 8.906011 4.399567 6.067765 26 C 5.254926 2.375896 3.627928 2.357817 2.957469 27 C 6.423562 3.626350 2.351210 2.647476 3.572286 28 C 7.602562 4.082040 1.346480 4.033905 4.571035 29 C 7.848729 3.620304 2.356024 4.946770 5.044694 30 C 6.926963 2.346885 3.614200 4.797123 4.627074 31 C 5.594285 1.355584 4.073177 3.684670 3.620958 32 H 7.995278 6.872213 6.520279 4.708734 3.122896 33 H 6.727685 3.342510 4.857876 4.248771 2.133473 34 H 4.075999 4.769019 5.747060 0.978935 3.239003 35 H 2.859139 2.265270 6.244623 3.361279 4.105007 36 H 2.450968 7.214962 10.599814 6.001003 6.794070 37 H 4.426846 8.678262 11.294529 6.499047 7.204660 38 H 6.776532 10.749974 12.579425 7.892436 8.703899 39 H 7.115614 9.692782 9.656669 5.724398 7.419437 40 H 4.911227 7.321545 7.913943 3.566893 5.595385 41 H 6.561539 4.514795 2.592937 2.248800 3.694722 42 H 8.887552 4.508484 2.599922 5.991654 6.007341 43 H 7.369018 2.559813 4.514188 5.767159 5.363690 44 H 4.107638 2.313172 6.129205 3.365007 2.072306 45 H 3.473242 3.845174 6.735417 2.717106 2.046701 46 H 4.221821 4.646448 5.538031 2.604614 5.144910 47 H 3.518581 4.379054 6.626821 3.933537 5.938517 48 H 4.646180 3.474807 4.927622 3.338422 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431052 6.391818 0.000000 9 N 9.085152 11.164533 7.616793 0.000000 10 C 1.321610 1.358165 5.711705 9.852680 0.000000 11 C 2.203357 1.322123 5.622932 11.242243 2.086688 12 C 2.430739 3.595059 3.343920 9.959346 3.466979 13 C 3.268102 4.342755 2.936113 9.932266 4.233655 14 C 4.599728 5.839200 2.466886 10.018994 5.691440 15 C 5.704693 6.833711 3.156092 10.326839 6.707642 16 C 4.712097 6.398678 1.304333 8.879887 5.969637 17 C 5.998756 8.002771 2.305024 7.760158 7.319210 18 C 5.209800 7.322972 1.376178 6.856056 6.514281 19 C 8.155808 10.294418 6.471120 1.163372 9.010102 20 C 5.577829 7.807473 2.454856 5.389419 6.800969 21 C 6.465016 8.721713 3.724418 4.831549 7.651678 22 C 7.178006 9.432655 4.867730 3.509080 8.254510 23 C 7.109540 9.314033 5.075016 2.592271 8.085188 24 C 6.310926 8.461237 4.238823 3.509214 7.280967 25 C 5.494704 7.669275 2.858276 4.832110 6.598639 26 C 3.955455 4.229446 4.394130 11.252564 4.539593 27 C 4.283715 4.257603 5.156639 11.401317 4.590544 28 C 5.347317 4.780138 6.511547 12.710146 5.399581 29 C 6.047908 5.251580 7.185710 13.808741 6.091068 30 C 5.820411 5.224347 6.662943 13.694751 6.051945 31 C 4.844071 4.732861 5.331291 12.482491 5.326502 32 H 2.100660 2.150703 6.337828 9.554331 1.081679 33 H 3.230893 2.150493 6.104622 12.184571 3.146808 34 H 3.245671 4.995469 1.870687 8.083819 4.361182 35 H 5.084544 6.084249 3.317759 10.924784 6.118691 36 H 6.862824 8.894415 3.349041 7.722185 8.172627 37 H 6.827084 9.044415 4.066043 5.637505 8.043330 38 H 7.998364 10.238882 5.828088 3.490270 9.046035 39 H 6.583350 8.611421 4.881050 3.490886 7.425965 40 H 5.112975 7.166241 2.511534 5.648130 6.184450 41 H 4.070490 4.330617 4.901802 10.585479 4.386827 42 H 6.984900 5.956871 8.262009 14.806539 6.898209 43 H 6.625572 5.913548 7.425714 14.613677 6.835778 44 H 3.262951 3.967108 4.052265 10.891596 4.125074 45 H 2.528186 4.201303 2.746054 9.134569 3.763264 46 H 5.591811 6.854570 2.958825 9.579592 6.576969 47 H 6.618226 7.837110 3.472621 10.541174 7.685544 48 H 6.028576 6.809861 4.157300 11.270439 6.879821 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811382 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953195 2.505703 1.501892 2.481010 17 C 7.163179 4.732699 4.781182 3.914677 4.691752 18 C 6.620819 4.331968 4.226436 3.661897 4.345059 19 C 10.283947 8.883723 8.850378 8.888763 9.227557 20 C 7.323158 5.299766 5.225423 4.916013 5.463376 21 C 8.297300 6.323692 6.461966 6.129583 6.763481 22 C 9.169040 7.399761 7.522645 7.323795 7.871662 23 C 9.172327 7.598249 7.554880 7.514455 7.902486 24 C 8.301203 6.773181 6.532761 6.569447 6.830686 25 C 7.334545 5.583042 5.284160 5.209678 5.523113 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558679 3.558896 2.529422 3.631765 3.688051 28 C 4.185990 4.691686 3.804271 4.784156 4.697500 29 C 4.493378 5.048922 4.347064 5.135738 5.137935 30 C 4.198643 4.366754 3.844404 4.425713 4.665963 31 C 3.550104 3.092093 2.557060 3.118745 3.624878 32 H 3.131345 4.454289 5.157421 6.596355 7.553059 33 H 1.080664 2.847369 3.527441 4.801008 5.821620 34 H 4.367853 2.664208 1.921353 2.471336 3.047982 35 H 4.861883 2.744816 2.170123 1.093028 2.158158 36 H 8.081398 5.685946 5.839990 4.953252 5.697589 37 H 8.536314 6.468902 6.753562 6.299204 7.052297 38 H 10.000307 8.254361 8.482525 8.257727 8.857436 39 H 8.558325 7.242868 6.880268 7.044925 7.164085 40 H 6.801320 5.117931 4.578773 4.582144 4.735602 41 H 3.866232 3.802876 2.723067 3.875151 3.838121 42 H 5.317316 6.094078 5.431388 6.189478 6.109231 43 H 4.861306 5.049463 4.694528 5.099567 5.379333 44 H 2.727155 1.090495 2.193533 2.810508 4.225312 45 H 3.309752 1.091109 2.181672 2.753610 4.188535 46 H 5.989653 4.211117 2.772594 2.166578 1.092407 47 H 6.772783 4.711350 3.507551 2.172200 1.092936 48 H 5.768929 4.233531 2.815952 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032128 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451131 2.424764 25 C 4.148633 3.760448 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201494 6.704822 27 C 4.868684 7.214053 6.515480 10.418053 7.307861 28 C 6.128998 8.515350 7.874787 11.749999 8.692423 29 C 6.577152 8.977098 8.523772 12.808449 9.494577 30 C 5.864868 8.202109 7.933818 12.641159 9.044729 31 C 4.514114 6.830388 6.574634 11.406107 7.713062 32 H 6.760687 7.930250 7.035225 8.807476 7.110784 33 H 5.676588 7.563472 7.156860 11.195687 8.010056 34 H 2.411573 4.130462 3.107315 7.020439 3.705658 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942312 37 H 4.824471 2.746865 2.727993 4.584371 2.163249 38 H 6.862315 5.077541 4.648186 2.673236 3.408985 39 H 6.175243 5.882381 4.631241 2.673440 3.409785 40 H 3.767089 4.026925 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645630 6.838939 42 H 7.644930 10.048612 9.603721 13.823507 10.567166 43 H 6.510231 8.766092 8.639192 13.541786 9.826111 44 H 3.358534 5.079293 4.952737 9.799779 6.063223 45 H 2.559667 3.873050 3.486728 8.044829 4.416083 46 H 2.756277 4.797542 4.168463 8.517323 5.049755 47 H 2.702844 4.532567 4.420774 9.432605 5.596547 48 H 3.435154 5.726783 5.396694 10.188776 6.502491 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967753 8.999348 8.948745 7.848953 6.649166 27 C 8.626409 9.519898 9.267740 8.056529 6.988398 28 C 10.012706 10.904172 10.626536 9.394507 8.353501 29 C 10.779931 11.772540 11.621582 10.443298 9.318885 30 C 10.267462 11.363465 11.376514 10.290895 9.073315 31 C 8.911965 10.034644 10.110560 9.076336 7.823791 32 H 7.870868 8.303514 8.027308 7.276924 6.788537 33 H 9.013801 9.972186 10.032686 9.142589 8.093491 34 H 5.029109 5.919981 5.767523 4.660870 3.470314 35 H 6.798026 8.064150 8.383623 7.524476 6.151318 36 H 2.940066 4.261570 5.278892 5.290526 4.290614 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150504 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173512 8.950663 8.566805 7.304549 6.340155 42 H 11.858480 12.838617 12.658133 11.460025 10.359181 43 H 11.003505 12.152391 12.248221 11.207623 9.956464 44 H 7.008756 8.164215 8.485005 7.726923 6.498098 45 H 5.334774 6.432234 6.740322 6.042855 4.862305 46 H 6.414289 7.393184 7.255114 6.088660 4.861363 47 H 6.810869 7.960172 8.092007 7.109727 5.797916 48 H 7.817831 8.910148 8.888493 7.763998 6.487883 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505311 5.409697 6.183871 6.968693 7.043640 33 H 3.030665 3.512080 3.879367 3.860346 3.416330 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102168 36 H 7.271773 8.289728 9.586770 10.019101 9.199821 37 H 8.272259 9.072983 10.446401 11.099576 10.462144 38 H 9.974965 10.538943 11.924220 12.763887 12.310522 39 H 8.074747 8.095903 9.377902 10.519145 10.509583 40 H 5.839967 6.066713 7.409628 8.421521 8.264757 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740052 3.978428 4.908927 4.961399 4.031807 45 H 3.453183 4.464925 5.683817 6.108720 5.414065 46 H 3.329987 3.685401 4.785855 5.490959 5.257441 47 H 4.009113 4.748894 5.679456 6.002247 5.433260 48 H 2.665062 3.207689 3.966856 4.283291 3.885559 31 32 33 34 35 31 C 0.000000 32 H 6.360992 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989128 4.939239 0.000000 35 H 2.822375 7.099864 4.712153 3.477652 0.000000 36 H 7.829593 8.735624 8.487375 5.170397 5.219459 37 H 9.082717 8.330943 9.187287 5.557945 6.815582 38 H 10.966891 9.052510 10.808153 6.942220 8.936790 39 H 9.373926 7.330127 9.424461 4.961409 8.060589 40 H 7.073569 6.440829 7.518563 2.702756 5.604251 41 H 3.371261 5.056062 4.098360 3.176403 4.531536 42 H 3.392062 7.725345 4.622347 6.934255 6.071688 43 H 2.137792 7.847868 3.938386 6.552724 4.573021 44 H 2.798015 5.163449 2.683087 3.642087 2.564054 45 H 4.096693 4.614389 3.792525 2.553047 3.056118 46 H 4.259936 7.311399 6.160081 2.614716 3.063811 47 H 4.433113 8.530624 6.745532 3.861260 2.517165 48 H 3.079327 7.764577 5.621802 3.716567 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726923 2.462430 0.000000 39 H 6.304287 4.964000 4.308053 0.000000 40 H 4.757449 4.302351 4.962821 2.477660 0.000000 41 H 8.185042 8.731382 9.990717 7.242126 5.376633 42 H 11.087236 12.184097 13.834454 11.493619 9.442182 43 H 9.715361 11.115008 13.068762 11.478062 9.187953 44 H 5.965125 7.011271 8.965109 8.253670 6.074915 45 H 4.771742 5.428772 7.244227 6.627715 4.575794 46 H 5.813795 6.860505 8.424265 6.308061 3.967219 47 H 5.432619 7.011654 8.900196 7.514947 5.116644 48 H 6.732039 8.111480 9.907128 8.017527 5.634199 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958047 4.510631 0.000000 45 H 4.539419 7.164354 6.068056 1.773115 0.000000 46 H 3.523770 6.454828 6.092447 4.758595 4.400916 47 H 4.916923 6.925445 6.014079 4.910571 4.845287 48 H 3.563210 5.188129 4.585725 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432527628 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888441276 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000023 0.000010 -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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2987 2515. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2344 1313. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000264 -0.000003005 -0.000001827 2 9 -0.000000525 -0.000001618 -0.000000936 3 9 0.000002129 0.000002572 0.000001278 4 8 0.000000709 0.000000705 0.000000409 5 7 -0.000002153 0.000000576 0.000000955 6 7 -0.000002342 0.000001504 0.000001279 7 7 -0.000002643 0.000002126 0.000001988 8 7 0.000000409 -0.000000836 -0.000000728 9 7 0.000000129 0.000002051 0.000001262 10 6 -0.000002743 0.000002430 0.000001753 11 6 -0.000002412 0.000001032 0.000001062 12 6 -0.000001350 -0.000000264 -0.000000005 13 6 -0.000000054 -0.000000194 -0.000000119 14 6 0.000000859 -0.000001209 -0.000000994 15 6 0.000002232 -0.000001225 -0.000001161 16 6 0.000000457 -0.000001739 -0.000001024 17 6 -0.000000332 -0.000002554 -0.000001548 18 6 0.000000018 -0.000001382 -0.000000819 19 6 0.000000174 0.000001465 0.000000960 20 6 0.000000035 -0.000000629 -0.000000509 21 6 -0.000000687 -0.000001059 -0.000000484 22 6 -0.000000797 -0.000000269 -0.000000088 23 6 0.000000187 0.000000701 0.000000424 24 6 0.000000814 0.000001152 0.000000565 25 6 0.000000768 0.000000498 0.000000142 26 6 0.000000538 0.000000115 -0.000000019 27 6 0.000001139 0.000001202 0.000000643 28 6 0.000001430 0.000001578 0.000000685 29 6 0.000001141 0.000000795 0.000000324 30 6 0.000000406 -0.000000276 -0.000000179 31 6 0.000000170 -0.000000556 -0.000000460 32 1 -0.000003044 0.000003063 0.000002459 33 1 -0.000002353 0.000000718 0.000000749 34 1 0.000000557 0.000000495 0.000000164 35 1 0.000000359 -0.000001997 -0.000001323 36 1 -0.000000735 -0.000003100 -0.000001881 37 1 -0.000001277 -0.000001872 -0.000000936 38 1 -0.000001222 -0.000000630 -0.000000171 39 1 0.000001409 0.000001984 0.000001009 40 1 0.000001367 0.000000718 0.000000257 41 1 0.000001458 0.000001823 0.000000914 42 1 0.000001356 0.000001082 0.000000455 43 1 0.000000143 -0.000000872 -0.000000574 44 1 -0.000001847 -0.000001032 -0.000000306 45 1 -0.000001698 -0.000000662 -0.000000151 46 1 0.000002734 -0.000000447 -0.000000730 47 1 0.000002748 -0.000001951 -0.000001694 48 1 0.000002602 -0.000001004 -0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003100 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 0.000000165 RMS 0.000000037 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=-2.85D-11 R= 3.03D-01 Trust test= 3.03D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00213 0.00284 0.00328 0.00452 0.00766 Eigenvalues --- 0.00869 0.00966 0.01487 0.01600 0.01657 Eigenvalues --- 0.01811 0.01901 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 0.02233 Eigenvalues --- 0.02238 0.02242 0.02291 0.02293 0.02443 Eigenvalues --- 0.02490 0.02573 0.03172 0.03542 0.04687 Eigenvalues --- 0.04798 0.04897 0.05280 0.05505 0.05563 Eigenvalues --- 0.05635 0.06069 0.06402 0.06753 0.07243 Eigenvalues --- 0.07354 0.08476 0.08514 0.09367 0.12818 Eigenvalues --- 0.15268 0.15708 0.15783 0.15920 0.15986 Eigenvalues --- 0.15998 0.16002 0.16003 0.16007 0.16015 Eigenvalues --- 0.16028 0.16108 0.16162 0.17082 0.18615 Eigenvalues --- 0.19371 0.20593 0.21241 0.22017 0.22141 Eigenvalues --- 0.22681 0.22952 0.23457 0.23687 0.23984 Eigenvalues --- 0.24314 0.24718 0.24953 0.24976 0.25051 Eigenvalues --- 0.25191 0.25416 0.25803 0.25928 0.27280 Eigenvalues --- 0.28186 0.29604 0.29971 0.30193 0.30672 Eigenvalues --- 0.31924 0.33629 0.34392 0.34469 0.34594 Eigenvalues --- 0.34608 0.34864 0.34904 0.35007 0.35291 Eigenvalues --- 0.35363 0.35392 0.35416 0.35432 0.35459 Eigenvalues --- 0.35657 0.35916 0.36060 0.36672 0.37136 Eigenvalues --- 0.41048 0.41426 0.42276 0.42343 0.42768 Eigenvalues --- 0.43178 0.43815 0.45377 0.46161 0.46549 Eigenvalues --- 0.46829 0.46936 0.47187 0.47379 0.47796 Eigenvalues --- 0.47960 0.48437 0.49516 0.51911 0.52336 Eigenvalues --- 0.53087 0.54250 0.54695 0.56146 0.59414 Eigenvalues --- 0.64106 0.67639 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-2.91907708D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13473851D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 -0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 -0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 -0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 0.00000 0.00000 -0.00000 -0.00000 2.11266 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 -0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89004 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 -0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 -0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00001 -0.00001 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09593 D14 -1.55337 -0.00000 0.00000 -0.00002 -0.00002 -1.55339 D15 2.59041 -0.00000 0.00000 -0.00003 -0.00003 2.59039 D16 0.54158 -0.00000 0.00000 -0.00003 -0.00003 0.54156 D17 1.48100 -0.00000 0.00000 -0.00002 -0.00002 1.48098 D18 -0.65840 -0.00000 0.00000 -0.00003 -0.00003 -0.65842 D19 -2.70723 -0.00000 0.00000 -0.00003 -0.00003 -2.70725 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00001 0.00001 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00001 -0.00001 0.94593 D31 3.06815 -0.00000 0.00000 -0.00001 -0.00001 3.06814 D32 -1.10194 -0.00000 0.00000 -0.00001 -0.00001 -1.10195 D33 3.06661 -0.00000 0.00000 -0.00001 -0.00001 3.06660 D34 -1.09437 0.00000 0.00000 -0.00001 -0.00001 -1.09438 D35 1.01872 -0.00000 0.00000 -0.00001 -0.00001 1.01871 D36 -1.11841 -0.00000 0.00000 -0.00001 -0.00001 -1.11842 D37 1.00380 0.00000 0.00000 -0.00001 -0.00001 1.00379 D38 3.11689 -0.00000 0.00000 -0.00001 -0.00001 3.11688 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00001 0.00001 -0.03433 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00001 0.00001 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00608 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07742 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33834 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00002 0.00002 -1.81009 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27575 D68 -2.86785 -0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00003 0.00003 2.85479 D74 -0.28468 0.00000 0.00000 0.00003 0.00003 -0.28465 D75 -0.29985 0.00000 0.00000 0.00003 0.00003 -0.29983 D76 2.84388 0.00000 0.00000 0.00003 0.00003 2.84391 D77 3.13309 -0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02811 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03254 D103 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.438056D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995287 7.984984 6.706997 2 9 0 -2.013257 10.796964 2.824109 3 9 0 2.464990 9.474897 0.055328 4 8 0 1.049347 8.394188 4.508632 5 7 0 1.082636 11.161252 5.094718 6 7 0 2.109821 10.877145 5.922001 7 7 0 2.698319 12.493196 4.451702 8 7 0 -0.529509 7.361460 6.476906 9 7 0 3.814729 4.262554 11.911971 10 6 0 3.050887 11.702707 5.498332 11 6 0 1.451432 12.117187 4.223884 12 6 0 -0.144337 10.404388 5.144984 13 6 0 -0.083831 9.167765 4.205477 14 6 0 -1.387562 8.322389 4.373125 15 6 0 -1.376800 7.100111 3.447922 16 6 0 -1.519751 7.874610 5.800606 17 6 0 -2.201349 7.297027 8.062445 18 6 0 -0.888213 7.035640 7.764942 19 6 0 3.015744 4.734977 11.210634 20 6 0 0.111600 6.450099 8.664307 21 6 0 -0.089925 6.416670 10.052582 22 6 0 0.857130 5.851875 10.892018 23 6 0 2.034208 5.314813 10.349165 24 6 0 2.251437 5.349844 8.964345 25 6 0 1.294788 5.913955 8.134133 26 6 0 0.063569 9.644277 2.769430 27 6 0 1.204412 9.322823 2.034219 28 6 0 1.351647 9.799477 0.739524 29 6 0 0.395572 10.598716 0.128772 30 6 0 -0.748003 10.925733 0.851693 31 6 0 -0.893008 10.448039 2.145212 32 1 0 4.024825 11.739385 5.967510 33 1 0 0.788576 12.504000 3.463073 34 1 0 0.848971 7.941039 5.352917 35 1 0 -2.242251 8.957271 4.125859 36 1 0 -2.739495 7.104863 8.980143 37 1 0 -0.985612 6.851341 10.484960 38 1 0 0.697362 5.831370 11.965100 39 1 0 3.163199 4.933194 8.548632 40 1 0 1.454084 5.936163 7.061429 41 1 0 1.973096 8.705227 2.482048 42 1 0 0.544961 10.954408 -0.884956 43 1 0 -1.528249 11.547352 0.425290 44 1 0 -0.975338 11.056843 4.874949 45 1 0 -0.275459 10.079374 6.178276 46 1 0 -0.498784 6.482919 3.651678 47 1 0 -2.274111 6.495441 3.601927 48 1 0 -1.346568 7.413061 2.401009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893714 0.000000 3 F 8.733794 5.428508 0.000000 4 O 4.621615 4.241520 4.796237 0.000000 5 N 5.414571 3.856544 5.490915 2.828648 0.000000 6 N 5.919708 5.157823 6.042375 3.047506 1.349156 7 N 7.604437 5.265473 5.337853 4.418621 2.190427 8 N 2.553779 5.229448 7.393937 2.726429 4.352916 9 N 9.344762 12.619556 13.021917 8.917801 10.076274 10 C 7.199899 5.798051 5.910390 3.991487 2.080886 11 C 6.558526 3.963133 5.038437 3.755459 1.344684 12 C 4.052322 3.005569 5.794579 2.422959 1.442509 13 C 4.016610 2.878394 4.880015 1.405139 2.474952 14 C 2.854046 2.985711 5.900323 2.441730 3.831673 15 C 3.744873 3.802755 5.648774 2.947190 5.025299 16 C 1.735204 4.200385 7.172677 2.922229 4.251201 17 C 1.714895 6.302786 9.520071 4.939674 5.875729 18 C 2.541705 6.310715 8.753976 4.025339 5.294811 19 C 8.183996 11.505318 12.133055 7.885010 9.079556 20 C 3.979910 7.584073 9.423500 4.682786 5.989978 21 C 4.700391 8.668161 10.762222 5.995323 6.961779 22 C 6.075004 9.888589 11.538863 6.873712 7.864415 23 C 6.759514 10.151967 11.111029 6.675652 7.918052 24 C 6.290286 9.249931 9.819992 5.528691 7.079023 25 C 4.972989 7.936201 8.905997 4.399552 6.067715 26 C 5.254930 2.375896 3.627928 2.357818 2.957478 27 C 6.423562 3.626350 2.351210 2.647476 3.572297 28 C 7.602562 4.082040 1.346480 4.033906 4.571051 29 C 7.848730 3.620304 2.356024 4.946770 5.044712 30 C 6.926967 2.346885 3.614200 4.797123 4.627091 31 C 5.594291 1.355584 4.073177 3.684670 3.620970 32 H 7.995270 6.872232 6.520344 4.708731 3.122896 33 H 6.727716 3.342531 4.857834 4.248735 2.133473 34 H 4.076001 4.769018 5.747060 0.978935 3.238987 35 H 2.859140 2.265273 6.244620 3.361279 4.105009 36 H 2.450966 7.214970 10.599814 6.001008 6.794079 37 H 4.426844 8.678286 11.294553 6.499072 7.204699 38 H 6.776530 10.749991 12.579446 7.892455 8.703920 39 H 7.115617 9.692764 9.656645 5.724374 7.419365 40 H 4.911232 7.321525 7.913914 3.566858 5.595309 41 H 6.561538 4.514795 2.592937 2.248800 3.694729 42 H 8.887552 4.508484 2.599922 5.991654 6.007360 43 H 7.369024 2.559814 4.514188 5.767159 5.363707 44 H 4.107665 2.313171 6.129205 3.365007 2.072308 45 H 3.473253 3.845168 6.735424 2.717108 2.046699 46 H 4.221812 4.646448 5.538016 2.604617 5.144905 47 H 3.518564 4.379058 6.626809 3.933538 5.938515 48 H 4.646171 3.474808 4.927612 3.338426 5.215941 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431030 6.391794 0.000000 9 N 9.085113 11.164473 7.616794 0.000000 10 C 1.321610 1.358164 5.711678 9.852619 0.000000 11 C 2.203357 1.322124 5.622915 11.242203 2.086688 12 C 2.430737 3.595059 3.343917 9.959340 3.466979 13 C 3.268110 4.342749 2.936113 9.932267 4.233658 14 C 4.599727 5.839197 2.466887 10.018997 5.691438 15 C 5.704698 6.833706 3.156097 10.326850 6.707644 16 C 4.712085 6.398670 1.304333 8.879889 5.969625 17 C 5.998744 8.002773 2.305024 7.760159 7.319198 18 C 5.209780 7.322956 1.376178 6.856057 6.514257 19 C 8.155769 10.294361 6.471121 1.163372 9.010044 20 C 5.577801 7.807443 2.454857 5.389419 6.800933 21 C 6.465015 8.721715 3.724422 4.831549 7.651671 22 C 7.177997 9.432644 4.867733 3.509080 8.254493 23 C 7.109503 9.313983 5.075017 2.592271 8.085134 24 C 6.310861 8.461153 4.238821 3.509215 7.280881 25 C 5.494639 7.669198 2.858274 4.832111 6.598558 26 C 3.955479 4.229454 4.394130 11.252565 4.539615 27 C 4.283752 4.257610 5.156636 11.401319 4.590577 28 C 5.347361 4.780158 6.511546 12.710149 5.399625 29 C 6.047948 5.251611 7.185708 13.808743 6.091114 30 C 5.820442 5.224379 6.662942 13.694752 6.051983 31 C 4.844094 4.732884 5.331292 12.482491 5.326529 32 H 2.100660 2.150703 6.337797 9.554254 1.081679 33 H 3.230893 2.150493 6.104609 12.184536 3.146808 34 H 3.245661 4.995438 1.870687 8.083821 4.361161 35 H 5.084543 6.084256 3.317759 10.924785 6.118694 36 H 6.862813 8.894420 3.349041 7.722188 8.172618 37 H 6.827108 9.044449 4.066049 5.637504 8.043353 38 H 7.998370 10.238891 5.828092 3.490269 9.046035 39 H 6.583263 8.611305 4.881047 3.490888 7.425850 40 H 5.112885 7.166134 2.511530 5.648130 6.184341 41 H 4.070528 4.330611 4.901799 10.585482 4.386854 42 H 6.984942 5.956907 8.262008 14.806541 6.898259 43 H 6.625600 5.913586 7.425714 14.613677 6.835816 44 H 3.262946 3.967115 4.052269 10.891593 4.125074 45 H 2.528176 4.201302 2.746048 9.134566 3.763257 46 H 5.591816 6.854555 2.958832 9.579607 6.576966 47 H 6.618227 7.837106 3.472625 10.541185 7.685543 48 H 6.028589 6.809862 4.157305 11.270452 6.879831 11 12 13 14 15 11 C 0.000000 12 C 2.515668 0.000000 13 C 3.325125 1.554211 0.000000 14 C 4.741587 2.544817 1.562845 0.000000 15 C 5.811374 3.913724 2.553596 1.532998 0.000000 16 C 5.414188 2.953198 2.505704 1.501892 2.481009 17 C 7.163190 4.732712 4.781187 3.914677 4.691746 18 C 6.620812 4.331973 4.226439 3.661898 4.345059 19 C 10.283909 8.883718 8.850379 8.888766 9.227568 20 C 7.323140 5.299767 5.225425 4.916014 5.463380 21 C 8.297312 6.323715 6.461981 6.129588 6.763481 22 C 9.169042 7.399777 7.522657 7.323800 7.871664 23 C 9.172294 7.598245 7.554881 7.514457 7.902495 24 C 8.301138 6.773157 6.532749 6.569447 6.830700 25 C 7.334485 5.583017 5.284147 5.209677 5.523126 26 C 3.186986 2.502849 1.520204 2.534761 3.001300 27 C 3.558668 3.558900 2.529422 3.631761 3.688044 28 C 4.185988 4.691691 3.804272 4.784153 4.697491 29 C 4.493388 5.048926 4.347065 5.135735 5.137927 30 C 4.198660 4.366757 3.844404 4.425712 4.665959 31 C 3.550116 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454288 5.157426 6.596353 7.553062 33 H 1.080664 2.847371 3.527424 4.801004 5.821606 34 H 4.367824 2.664204 1.921352 2.471336 3.047987 35 H 4.861890 2.744815 2.170122 1.093028 2.158158 36 H 8.081414 5.685961 5.839996 4.953252 5.697582 37 H 8.536357 6.468943 6.753587 6.299212 7.052292 38 H 10.000327 8.254388 8.482543 8.257733 8.857436 39 H 8.558233 7.242830 6.880247 7.044922 7.164103 40 H 6.801230 5.117885 4.578744 4.582140 4.735622 41 H 3.866212 3.802881 2.723067 3.875147 3.838113 42 H 5.317329 6.094082 5.431388 6.189474 6.109223 43 H 4.861330 5.049465 4.694528 5.099567 5.379330 44 H 2.727165 1.090495 2.193535 2.810516 4.225318 45 H 3.309755 1.091108 2.181671 2.753605 4.188532 46 H 5.989635 4.211118 2.772594 2.166578 1.092407 47 H 6.772778 4.711351 3.507551 2.172200 1.092936 48 H 5.768923 4.233533 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692691 0.000000 20 C 3.590449 2.535598 1.466745 4.226048 0.000000 21 C 4.716916 3.032125 2.500736 3.716767 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314474 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760037 2.451131 2.424765 25 C 4.148632 3.760452 2.481929 3.717061 1.403020 26 C 3.850539 6.217351 5.715420 10.201495 6.704823 27 C 4.868681 7.214054 6.515480 10.418054 7.307862 28 C 6.128996 8.515351 7.874787 11.750001 8.692424 29 C 6.577151 8.977100 8.523773 12.808451 9.494578 30 C 5.864868 8.202114 7.933820 12.641160 9.044730 31 C 4.514116 6.830394 6.574637 11.406108 7.713064 32 H 6.760671 7.930230 7.035192 8.807402 7.110738 33 H 5.676590 7.563494 7.156861 11.195655 8.010046 34 H 2.411572 4.130465 3.107317 7.020441 3.705660 35 H 2.121070 4.272563 4.332322 9.781019 5.694211 36 H 3.491381 1.081063 2.215570 6.611674 2.942314 37 H 4.824476 2.746859 2.727994 4.584370 2.163250 38 H 6.862318 5.077538 4.648187 2.673236 3.408985 39 H 6.175241 5.882386 4.631241 2.673441 3.409786 40 H 3.767088 4.026931 2.681443 4.593204 2.153046 41 H 4.889042 7.109842 6.235671 9.645632 6.838939 42 H 7.644928 10.048614 9.603722 13.823509 10.567167 43 H 6.510232 8.766098 8.639195 13.541786 9.826113 44 H 3.358546 5.079316 4.952749 9.799777 6.063230 45 H 2.559665 3.873061 3.486732 8.044826 4.416085 46 H 2.756278 4.797537 4.168465 8.517337 5.049761 47 H 2.702841 4.532555 4.420772 9.432615 5.596549 48 H 3.435154 5.726777 5.396695 10.188788 6.502496 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403082 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967767 8.999360 8.948746 7.848942 6.649153 27 C 8.626424 9.519910 9.267742 8.056517 6.988384 28 C 10.012720 10.904185 10.626538 9.394495 8.353488 29 C 10.779945 11.772553 11.621583 10.443286 9.318872 30 C 10.267476 11.363477 11.376515 10.290884 9.073304 31 C 8.911979 10.034655 10.110561 9.076325 7.823780 32 H 7.870850 8.303484 8.027240 7.276823 6.788446 33 H 9.013821 9.972195 10.032660 9.142532 8.093438 34 H 5.029122 5.919992 5.767524 4.660859 3.470300 35 H 6.798030 8.064153 8.383624 7.524474 6.151315 36 H 2.940061 4.261567 5.278896 5.290533 4.290621 37 H 1.085424 2.135492 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159207 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173526 8.950676 8.566807 7.304536 6.340140 42 H 11.858494 12.838629 12.658134 11.460014 10.359168 43 H 11.003519 12.152402 12.248222 11.207613 9.956453 44 H 7.008783 8.164236 8.485005 7.726905 6.498080 45 H 5.334798 6.432252 6.740320 6.042833 4.862280 46 H 6.414290 7.393189 7.255126 6.088678 4.861381 47 H 6.810860 7.960167 8.092015 7.109746 5.797935 48 H 7.817833 8.910153 8.888502 7.764012 6.487896 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397743 1.386510 32 H 5.505338 5.409740 6.183928 6.968749 7.043685 33 H 3.030642 3.512041 3.879331 3.860327 3.416330 34 H 3.192536 3.612399 4.998987 5.878819 5.632028 35 H 2.762008 4.048219 5.009259 5.062525 4.102168 36 H 7.271778 8.289730 9.586772 10.019103 9.199825 37 H 8.272284 9.073008 10.446426 11.099600 10.462168 38 H 9.974984 10.538963 11.924241 12.763907 12.310541 39 H 8.074726 8.095880 9.377879 10.519123 10.509563 40 H 5.839941 6.066684 7.409601 8.421496 8.264734 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383432 2.165392 1.084902 44 H 2.740052 3.978428 4.908928 4.961399 4.031806 45 H 3.453184 4.464930 5.683822 6.108723 5.414065 46 H 3.329983 3.685391 4.785843 5.490949 5.257435 47 H 4.009111 4.748887 5.679448 6.002240 5.433257 48 H 2.665061 3.207682 3.966847 4.283283 3.885554 31 32 33 34 35 31 C 0.000000 32 H 6.361023 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989109 4.939207 0.000000 35 H 2.822376 7.099866 4.712164 3.477651 0.000000 36 H 7.829599 8.735604 8.487403 5.170401 5.219458 37 H 9.082742 8.330955 9.187339 5.557967 6.815589 38 H 10.966909 9.052499 10.808180 6.942236 8.936794 39 H 9.373906 7.329996 9.424375 4.961389 8.060584 40 H 7.073546 6.440711 7.518480 2.702722 5.604245 41 H 3.371261 5.056101 4.098313 3.176403 4.531533 42 H 3.392062 7.725408 4.622331 6.934254 6.071686 43 H 2.137792 7.847912 3.938399 6.552723 4.573022 44 H 2.798015 5.163447 2.683104 3.642086 2.564062 45 H 4.096691 4.614380 3.792532 2.553044 3.056110 46 H 4.259933 7.311399 6.160055 2.614722 3.063811 47 H 4.433113 8.530623 6.745525 3.861264 2.517166 48 H 3.079325 7.764591 5.621786 3.716573 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324834 0.000000 38 H 4.726917 2.462429 0.000000 39 H 6.304296 4.964000 4.308053 0.000000 40 H 4.757461 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731406 9.990737 7.242101 5.376600 42 H 11.087237 12.184121 13.834474 11.493597 9.442157 43 H 9.715366 11.115032 13.068780 11.478043 9.187933 44 H 5.965150 7.011318 8.965140 8.253637 6.074879 45 H 4.771756 5.428817 7.244257 6.627679 4.575749 46 H 5.813789 6.860501 8.424266 6.308085 3.967246 47 H 5.432604 7.011636 8.900185 7.514975 5.116677 48 H 6.732031 8.111479 9.907130 8.017544 5.634217 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958046 4.510630 0.000000 45 H 4.539425 7.164357 6.068055 1.773115 0.000000 46 H 3.523759 6.454817 6.092443 4.758600 4.400916 47 H 4.916914 6.925437 6.014078 4.910579 4.845282 48 H 3.563204 5.188120 4.585721 4.419881 4.745972 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326837 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431782648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887696616 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000019 -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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2241. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2241. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2381 2209. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000217 -0.000003032 -0.000001874 2 9 -0.000000398 -0.000001673 -0.000000981 3 9 0.000002231 0.000002572 0.000001205 4 8 0.000000661 0.000000760 0.000000186 5 7 -0.000002039 0.000001109 0.000000589 6 7 -0.000001981 0.000001324 0.000001352 7 7 -0.000003068 0.000002175 0.000001616 8 7 0.000000252 -0.000000849 -0.000000623 9 7 0.000000103 0.000002067 0.000001225 10 6 -0.000002753 0.000002145 0.000002182 11 6 -0.000002511 0.000001090 0.000001188 12 6 -0.000001510 -0.000000590 -0.000000098 13 6 0.000000214 -0.000000071 -0.000000223 14 6 0.000000753 -0.000001348 -0.000000902 15 6 0.000002317 -0.000001045 -0.000001011 16 6 0.000000404 -0.000001718 -0.000001142 17 6 -0.000000406 -0.000002468 -0.000001650 18 6 0.000000123 -0.000001434 -0.000000781 19 6 0.000000183 0.000001457 0.000000950 20 6 0.000000040 -0.000000635 -0.000000354 21 6 -0.000000688 -0.000000978 -0.000000667 22 6 -0.000000433 -0.000000412 -0.000000156 23 6 -0.000000081 0.000000823 0.000000516 24 6 0.000000758 0.000001139 0.000000602 25 6 0.000000779 0.000000403 0.000000180 26 6 0.000000449 0.000000167 0.000000050 27 6 0.000001286 0.000001226 0.000000507 28 6 0.000001228 0.000001554 0.000000962 29 6 0.000001193 0.000000829 0.000000231 30 6 0.000000528 -0.000000290 -0.000000266 31 6 -0.000000047 -0.000000564 -0.000000258 32 1 -0.000002953 0.000003112 0.000002453 33 1 -0.000002238 0.000000670 0.000000912 34 1 0.000000608 0.000000326 0.000000374 35 1 0.000000321 -0.000001979 -0.000001351 36 1 -0.000000637 -0.000003142 -0.000001819 37 1 -0.000001300 -0.000001810 -0.000000942 38 1 -0.000001211 -0.000000602 -0.000000200 39 1 0.000001381 0.000001954 0.000001030 40 1 0.000001327 0.000000721 0.000000217 41 1 0.000001431 0.000001834 0.000000904 42 1 0.000001337 0.000001083 0.000000485 43 1 0.000000114 -0.000000871 -0.000000576 44 1 -0.000001872 -0.000001014 -0.000000442 45 1 -0.000001717 -0.000000551 -0.000000051 46 1 0.000002717 -0.000000457 -0.000000750 47 1 0.000002721 -0.000002003 -0.000001718 48 1 0.000002604 -0.000001006 -0.000001081 ------------------------------------------------------------------- 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 0.000000279 RMS 0.000000061 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= -7.73D-12 DEPred=-1.44D-11 R= 5.38D-01 Trust test= 5.38D-01 RLast= 9.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00233 0.00294 0.00343 0.00479 0.00692 Eigenvalues --- 0.00877 0.00968 0.01490 0.01602 0.01656 Eigenvalues --- 0.01810 0.01901 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02158 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02233 Eigenvalues --- 0.02239 0.02242 0.02290 0.02297 0.02440 Eigenvalues --- 0.02491 0.02594 0.03171 0.03544 0.04690 Eigenvalues --- 0.04801 0.04902 0.05275 0.05489 0.05556 Eigenvalues --- 0.05635 0.06062 0.06434 0.06727 0.07219 Eigenvalues --- 0.07322 0.08483 0.08504 0.09360 0.12799 Eigenvalues --- 0.15057 0.15704 0.15767 0.15912 0.15986 Eigenvalues --- 0.15998 0.16001 0.16003 0.16007 0.16015 Eigenvalues --- 0.16026 0.16111 0.16147 0.17004 0.18594 Eigenvalues --- 0.19300 0.20598 0.21199 0.22014 0.22169 Eigenvalues --- 0.22731 0.22954 0.23431 0.23709 0.23974 Eigenvalues --- 0.24321 0.24713 0.24954 0.24977 0.25054 Eigenvalues --- 0.25178 0.25435 0.25807 0.25917 0.27232 Eigenvalues --- 0.28130 0.29596 0.29960 0.30199 0.30662 Eigenvalues --- 0.31911 0.33644 0.34392 0.34469 0.34590 Eigenvalues --- 0.34619 0.34862 0.34887 0.35007 0.35291 Eigenvalues --- 0.35363 0.35392 0.35418 0.35431 0.35458 Eigenvalues --- 0.35657 0.35915 0.36049 0.36674 0.37140 Eigenvalues --- 0.40961 0.41429 0.42240 0.42303 0.42812 Eigenvalues --- 0.43113 0.43744 0.45377 0.46221 0.46506 Eigenvalues --- 0.46821 0.46978 0.47168 0.47370 0.47792 Eigenvalues --- 0.47950 0.48381 0.49536 0.51908 0.52285 Eigenvalues --- 0.53069 0.54246 0.54810 0.56158 0.59474 Eigenvalues --- 0.63899 0.67517 1.25862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-5.35183423D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33010967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 -0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 -0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11266 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 -0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89004 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 -0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 -0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 -0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 -0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 -0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00001 0.00001 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55339 0.00000 0.00000 0.00002 0.00002 -1.55337 D15 2.59039 0.00000 0.00000 0.00002 0.00002 2.59041 D16 0.54156 0.00000 0.00000 0.00002 0.00002 0.54158 D17 1.48098 0.00000 0.00000 0.00002 0.00002 1.48100 D18 -0.65842 0.00000 0.00000 0.00002 0.00002 -0.65840 D19 -2.70725 0.00000 0.00000 0.00003 0.00003 -2.70723 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00001 -0.00001 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94593 0.00000 0.00000 0.00001 0.00001 0.94595 D31 3.06814 0.00000 0.00000 0.00001 0.00001 3.06815 D32 -1.10195 0.00000 0.00000 0.00001 0.00001 -1.10194 D33 3.06660 -0.00000 0.00000 0.00001 0.00001 3.06661 D34 -1.09438 0.00000 0.00000 0.00001 0.00001 -1.09437 D35 1.01871 0.00000 0.00000 0.00001 0.00001 1.01872 D36 -1.11842 -0.00000 0.00000 0.00001 0.00001 -1.11841 D37 1.00379 0.00000 0.00000 0.00001 0.00001 1.00380 D38 3.11688 0.00000 0.00000 0.00001 0.00001 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03433 -0.00000 0.00000 -0.00001 -0.00001 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00001 -0.00001 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 -0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 -0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33834 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81009 -0.00000 0.00000 -0.00002 -0.00002 -1.81011 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27575 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00003 -0.00003 2.85477 D74 -0.28465 -0.00000 0.00000 -0.00003 -0.00003 -0.28468 D75 -0.29983 -0.00000 0.00000 -0.00003 -0.00003 -0.29985 D76 2.84391 -0.00000 0.00000 -0.00003 -0.00003 2.84389 D77 3.13310 0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02811 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.802209D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995281 7.984997 6.707001 2 9 0 -2.013256 10.796950 2.824106 3 9 0 2.465012 9.474917 0.055344 4 8 0 1.049351 8.394184 4.508636 5 7 0 1.082625 11.161262 5.094712 6 7 0 2.109829 10.877153 5.921971 7 7 0 2.698279 12.493236 4.451688 8 7 0 -0.529509 7.361450 6.476906 9 7 0 3.814718 4.262525 11.911967 10 6 0 3.050876 11.702734 5.498298 11 6 0 1.451392 12.117216 4.223887 12 6 0 -0.144339 10.404383 5.144986 13 6 0 -0.083826 9.167760 4.205480 14 6 0 -1.387558 8.322381 4.373125 15 6 0 -1.376788 7.100102 3.447924 16 6 0 -1.519749 7.874606 5.800606 17 6 0 -2.201344 7.297041 8.062451 18 6 0 -0.888212 7.035641 7.764945 19 6 0 3.015735 4.734953 11.210631 20 6 0 0.111599 6.450095 8.664308 21 6 0 -0.089907 6.416702 10.052587 22 6 0 0.857145 5.851901 10.892022 23 6 0 2.034201 5.314796 10.349164 24 6 0 2.251411 5.349791 8.964340 25 6 0 1.294765 5.913909 8.134129 26 6 0 0.063576 9.644275 2.769434 27 6 0 1.204425 9.322830 2.034228 28 6 0 1.351663 9.799488 0.739535 29 6 0 0.395587 10.598722 0.128780 30 6 0 -0.747994 10.925731 0.851697 31 6 0 -0.893002 10.448032 2.145214 32 1 0 4.024823 11.739417 5.967458 33 1 0 0.788517 12.504034 3.463096 34 1 0 0.848974 7.941032 5.352921 35 1 0 -2.242247 8.957260 4.125854 36 1 0 -2.739487 7.104884 8.980152 37 1 0 -0.985577 6.851408 10.484968 38 1 0 0.697393 5.831425 11.965107 39 1 0 3.163157 4.933107 8.548624 40 1 0 1.454047 5.936090 7.061423 41 1 0 1.973110 8.705237 2.482059 42 1 0 0.544979 10.954418 -0.884946 43 1 0 -1.528242 11.547345 0.425291 44 1 0 -0.975348 11.056830 4.874953 45 1 0 -0.275454 10.079371 6.178279 46 1 0 -0.498773 6.482912 3.651685 47 1 0 -2.274099 6.495431 3.601925 48 1 0 -1.346552 7.413051 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893703 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621612 4.241520 4.796237 0.000000 5 N 5.414559 3.856534 5.490900 2.828658 0.000000 6 N 5.919712 5.157812 6.042328 3.047501 1.349156 7 N 7.604425 5.265450 5.337837 4.418645 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352930 9 N 9.344760 12.619557 13.021915 8.917800 10.076302 10 C 7.199899 5.798033 5.910343 3.991495 2.080886 11 C 6.558505 3.963114 5.038444 3.755487 1.344683 12 C 4.052307 3.005569 5.794573 2.422960 1.442510 13 C 4.016604 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900328 2.441730 3.831675 15 C 3.744883 3.802753 5.648785 2.947188 5.025300 16 C 1.735204 4.200381 7.172681 2.922229 4.251205 17 C 1.714895 6.302777 9.520073 4.939670 5.875724 18 C 2.541705 6.310710 8.753978 4.025337 5.294817 19 C 8.183995 11.505319 12.133054 7.885009 9.079583 20 C 3.979910 7.584071 9.423501 4.682785 5.989992 21 C 4.700392 8.668147 10.762210 5.995309 6.961767 22 C 6.075005 9.888578 11.538851 6.873700 7.864411 23 C 6.759512 10.151966 11.111028 6.675651 7.918076 24 C 6.290283 9.249941 9.820005 5.528704 7.079073 25 C 4.972987 7.936211 8.906011 4.399567 6.067765 26 C 5.254926 2.375896 3.627928 2.357818 2.957469 27 C 6.423562 3.626350 2.351210 2.647476 3.572286 28 C 7.602562 4.082040 1.346480 4.033906 4.571036 29 C 7.848729 3.620304 2.356024 4.946770 5.044695 30 C 6.926962 2.346885 3.614200 4.797123 4.627074 31 C 5.594285 1.355584 4.073177 3.684670 3.620958 32 H 7.995277 6.872213 6.520281 4.708734 3.122896 33 H 6.727685 3.342510 4.857875 4.248770 2.133473 34 H 4.075999 4.769018 5.747060 0.978935 3.239003 35 H 2.859139 2.265269 6.244623 3.361279 4.105007 36 H 2.450968 7.214961 10.599815 6.001004 6.794070 37 H 4.426846 8.678262 11.294530 6.499048 7.204662 38 H 6.776532 10.749975 12.579426 7.892437 8.703901 39 H 7.115614 9.692782 9.656669 5.724398 7.419436 40 H 4.911227 7.321544 7.913943 3.566893 5.595384 41 H 6.561539 4.514795 2.592937 2.248800 3.694722 42 H 8.887551 4.508484 2.599922 5.991654 6.007342 43 H 7.369017 2.559813 4.514188 5.767159 5.363691 44 H 4.107638 2.313172 6.129205 3.365007 2.072306 45 H 3.473242 3.845173 6.735418 2.717106 2.046701 46 H 4.221821 4.646447 5.538030 2.604614 5.144910 47 H 3.518580 4.379054 6.626820 3.933537 5.938517 48 H 4.646180 3.474807 4.927622 3.338422 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431052 6.391818 0.000000 9 N 9.085153 11.164533 7.616793 0.000000 10 C 1.321610 1.358165 5.711705 9.852680 0.000000 11 C 2.203357 1.322123 5.622932 11.242244 2.086688 12 C 2.430739 3.595058 3.343920 9.959346 3.466979 13 C 3.268102 4.342754 2.936114 9.932267 4.233655 14 C 4.599728 5.839200 2.466886 10.018994 5.691440 15 C 5.704693 6.833711 3.156092 10.326839 6.707643 16 C 4.712097 6.398678 1.304333 8.879887 5.969637 17 C 5.998756 8.002771 2.305024 7.760158 7.319209 18 C 5.209800 7.322972 1.376178 6.856056 6.514281 19 C 8.155809 10.294418 6.471120 1.163372 9.010103 20 C 5.577830 7.807473 2.454856 5.389419 6.800969 21 C 6.465017 8.721714 3.724419 4.831549 7.651679 22 C 7.178007 9.432656 4.867730 3.509080 8.254511 23 C 7.109541 9.314033 5.075016 2.592271 8.085188 24 C 6.310926 8.461236 4.238823 3.509214 7.280966 25 C 5.494703 7.669274 2.858276 4.832110 6.598638 26 C 3.955455 4.229446 4.394130 11.252564 4.539594 27 C 4.283716 4.257604 5.156639 11.401318 4.590546 28 C 5.347319 4.780139 6.511548 12.710147 5.399583 29 C 6.047909 5.251581 7.185710 13.808742 6.091069 30 C 5.820412 5.224348 6.662943 13.694752 6.051946 31 C 4.844072 4.732862 5.331291 12.482491 5.326502 32 H 2.100660 2.150703 6.337828 9.554331 1.081679 33 H 3.230893 2.150493 6.104622 12.184571 3.146808 34 H 3.245671 4.995468 1.870688 8.083820 4.361182 35 H 5.084544 6.084249 3.317759 10.924785 6.118691 36 H 6.862824 8.894415 3.349041 7.722185 8.172627 37 H 6.827086 9.044417 4.066043 5.637505 8.043332 38 H 7.998365 10.238883 5.828089 3.490270 9.046036 39 H 6.583350 8.611419 4.881050 3.490887 7.425964 40 H 5.112974 7.166239 2.511534 5.648130 6.184448 41 H 4.070492 4.330617 4.901802 10.585480 4.386829 42 H 6.984901 5.956872 8.262009 14.806539 6.898210 43 H 6.625572 5.913549 7.425714 14.613677 6.835779 44 H 3.262950 3.967108 4.052265 10.891596 4.125074 45 H 2.528186 4.201303 2.746054 9.134570 3.763263 46 H 5.591811 6.854570 2.958825 9.579592 6.576969 47 H 6.618227 7.837110 3.472621 10.541174 7.685544 48 H 6.028576 6.809861 4.157300 11.270440 6.879821 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953195 2.505703 1.501892 2.481009 17 C 7.163180 4.732699 4.781182 3.914677 4.691752 18 C 6.620819 4.331969 4.226436 3.661897 4.345059 19 C 10.283947 8.883724 8.850379 8.888763 9.227558 20 C 7.323158 5.299767 5.225423 4.916013 5.463376 21 C 8.297301 6.323694 6.461967 6.129583 6.763481 22 C 9.169041 7.399762 7.522645 7.323795 7.871662 23 C 9.172328 7.598249 7.554881 7.514455 7.902486 24 C 8.301202 6.773181 6.532761 6.569447 6.830686 25 C 7.334544 5.583042 5.284160 5.209678 5.523113 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558679 3.558897 2.529422 3.631765 3.688051 28 C 4.185990 4.691686 3.804271 4.784156 4.697499 29 C 4.493378 5.048922 4.347064 5.135737 5.137935 30 C 4.198643 4.366754 3.844404 4.425712 4.665963 31 C 3.550104 3.092093 2.557060 3.118744 3.624878 32 H 3.131345 4.454289 5.157421 6.596355 7.553059 33 H 1.080664 2.847369 3.527441 4.801007 5.821620 34 H 4.367852 2.664208 1.921353 2.471336 3.047982 35 H 4.861882 2.744816 2.170122 1.093028 2.158158 36 H 8.081398 5.685946 5.839990 4.953252 5.697589 37 H 8.536316 6.468903 6.753563 6.299204 7.052296 38 H 10.000308 8.254362 8.482526 8.257727 8.857436 39 H 8.558324 7.242868 6.880268 7.044925 7.164085 40 H 6.801318 5.117930 4.578772 4.582144 4.735602 41 H 3.866232 3.802877 2.723067 3.875151 3.838121 42 H 5.317317 6.094078 5.431388 6.189477 6.109231 43 H 4.861307 5.049463 4.694528 5.099567 5.379333 44 H 2.727155 1.090495 2.193533 2.810508 4.225312 45 H 3.309752 1.091109 2.181672 2.753610 4.188535 46 H 5.989652 4.211117 2.772594 2.166578 1.092407 47 H 6.772783 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590448 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032128 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451131 2.424764 25 C 4.148633 3.760448 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201494 6.704822 27 C 4.868684 7.214053 6.515480 10.418053 7.307862 28 C 6.128998 8.515351 7.874787 11.750000 8.692423 29 C 6.577152 8.977098 8.523773 12.808450 9.494577 30 C 5.864868 8.202109 7.933818 12.641159 9.044729 31 C 4.514114 6.830388 6.574634 11.406107 7.713062 32 H 6.760687 7.930250 7.035224 8.807476 7.110784 33 H 5.676588 7.563472 7.156860 11.195687 8.010057 34 H 2.411573 4.130463 3.107316 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942312 37 H 4.824471 2.746865 2.727993 4.584371 2.163249 38 H 6.862316 5.077541 4.648186 2.673236 3.408985 39 H 6.175243 5.882382 4.631241 2.673440 3.409785 40 H 3.767089 4.026925 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645631 6.838940 42 H 7.644930 10.048612 9.603721 13.823508 10.567166 43 H 6.510230 8.766092 8.639192 13.541786 9.826111 44 H 3.358534 5.079293 4.952737 9.799780 6.063223 45 H 2.559667 3.873050 3.486728 8.044830 4.416084 46 H 2.756277 4.797542 4.168463 8.517323 5.049755 47 H 2.702844 4.532566 4.420774 9.432604 5.596546 48 H 3.435154 5.726783 5.396694 10.188777 6.502491 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967753 8.999349 8.948746 7.848953 6.649166 27 C 8.626410 9.519898 9.267741 8.056530 6.988398 28 C 10.012706 10.904172 10.626537 9.394507 8.353501 29 C 10.779932 11.772541 11.621582 10.443298 9.318885 30 C 10.267463 11.363466 11.376514 10.290895 9.073315 31 C 8.911965 10.034644 10.110560 9.076336 7.823791 32 H 7.870869 8.303515 8.027308 7.276923 6.788536 33 H 9.013802 9.972187 10.032686 9.142589 8.093490 34 H 5.029109 5.919981 5.767523 4.660870 3.470314 35 H 6.798026 8.064150 8.383623 7.524476 6.151318 36 H 2.940066 4.261570 5.278892 5.290526 4.290614 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150504 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173513 8.950664 8.566806 7.304549 6.340155 42 H 11.858481 12.838618 12.658133 11.460026 10.359181 43 H 11.003505 12.152391 12.248221 11.207623 9.956464 44 H 7.008757 8.164216 8.485005 7.726923 6.498098 45 H 5.334775 6.432235 6.740323 6.042855 4.862305 46 H 6.414289 7.393184 7.255114 6.088660 4.861363 47 H 6.810868 7.960171 8.092007 7.109727 5.797916 48 H 7.817831 8.910148 8.888493 7.763998 6.487884 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505312 5.409699 6.183873 6.968695 7.043642 33 H 3.030664 3.512079 3.879366 3.860345 3.416330 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102167 36 H 7.271773 8.289728 9.586770 10.019101 9.199821 37 H 8.272260 9.072984 10.446402 11.099576 10.462144 38 H 9.974966 10.538944 11.924221 12.763888 12.310523 39 H 8.074747 8.095904 9.377902 10.519145 10.509583 40 H 5.839967 6.066713 7.409628 8.421521 8.264756 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740052 3.978428 4.908927 4.961399 4.031807 45 H 3.453183 4.464925 5.683817 6.108720 5.414065 46 H 3.329987 3.685401 4.785854 5.490959 5.257440 47 H 4.009113 4.748894 5.679456 6.002246 5.433260 48 H 2.665062 3.207689 3.966856 4.283291 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360993 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989128 4.939238 0.000000 35 H 2.822375 7.099864 4.712153 3.477652 0.000000 36 H 7.829593 8.735623 8.487375 5.170397 5.219459 37 H 9.082718 8.330944 9.187289 5.557946 6.815582 38 H 10.966892 9.052511 10.808154 6.942220 8.936790 39 H 9.373926 7.330126 9.424460 4.961409 8.060589 40 H 7.073569 6.440827 7.518562 2.702755 5.604251 41 H 3.371261 5.056064 4.098359 3.176403 4.531536 42 H 3.392062 7.725347 4.622346 6.934255 6.071687 43 H 2.137792 7.847869 3.938386 6.552724 4.573020 44 H 2.798015 5.163449 2.683088 3.642087 2.564054 45 H 4.096693 4.614388 3.792525 2.553046 3.056118 46 H 4.259935 7.311400 6.160080 2.614716 3.063811 47 H 4.433113 8.530625 6.745532 3.861261 2.517165 48 H 3.079326 7.764577 5.621801 3.716567 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726922 2.462430 0.000000 39 H 6.304287 4.964000 4.308053 0.000000 40 H 4.757450 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731384 9.990718 7.242126 5.376632 42 H 11.087235 12.184097 13.834455 11.493619 9.442182 43 H 9.715360 11.115008 13.068762 11.478062 9.187953 44 H 5.965125 7.011272 8.965110 8.253669 6.074914 45 H 4.771742 5.428774 7.244228 6.627715 4.575794 46 H 5.813795 6.860505 8.424264 6.308061 3.967220 47 H 5.432618 7.011653 8.900195 7.514947 5.116645 48 H 6.732039 8.111480 9.907128 8.017527 5.634200 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958047 4.510631 0.000000 45 H 4.539419 7.164354 6.068056 1.773115 0.000000 46 H 3.523770 6.454828 6.092447 4.758595 4.400916 47 H 4.916923 6.925444 6.014079 4.910571 4.845287 48 H 3.563210 5.188129 4.585725 4.419877 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432216728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888130393 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000018 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1499. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1346 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1499. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2788 2669. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000252 -0.000003008 -0.000001832 2 9 -0.000000536 -0.000001609 -0.000000951 3 9 0.000002126 0.000002574 0.000001280 4 8 0.000000687 0.000000720 0.000000397 5 7 -0.000002176 0.000000569 0.000000929 6 7 -0.000002328 0.000001525 0.000001260 7 7 -0.000002642 0.000002161 0.000001967 8 7 0.000000415 -0.000000839 -0.000000728 9 7 0.000000133 0.000002054 0.000001262 10 6 -0.000002734 0.000002396 0.000001783 11 6 -0.000002390 0.000001022 0.000001101 12 6 -0.000001365 -0.000000289 0.000000003 13 6 -0.000000024 -0.000000178 -0.000000124 14 6 0.000000824 -0.000001239 -0.000000985 15 6 0.000002254 -0.000001207 -0.000001150 16 6 0.000000455 -0.000001718 -0.000001047 17 6 -0.000000353 -0.000002550 -0.000001539 18 6 0.000000016 -0.000001374 -0.000000827 19 6 0.000000153 0.000001465 0.000000944 20 6 0.000000036 -0.000000637 -0.000000483 21 6 -0.000000692 -0.000001046 -0.000000491 22 6 -0.000000760 -0.000000288 -0.000000091 23 6 0.000000183 0.000000707 0.000000439 24 6 0.000000818 0.000001148 0.000000580 25 6 0.000000770 0.000000485 0.000000138 26 6 0.000000541 0.000000112 0.000000001 27 6 0.000001144 0.000001207 0.000000633 28 6 0.000001432 0.000001573 0.000000694 29 6 0.000001132 0.000000796 0.000000329 30 6 0.000000412 -0.000000274 -0.000000193 31 6 0.000000173 -0.000000553 -0.000000457 32 1 -0.000003049 0.000003068 0.000002446 33 1 -0.000002354 0.000000714 0.000000751 34 1 0.000000560 0.000000482 0.000000164 35 1 0.000000358 -0.000002009 -0.000001319 36 1 -0.000000723 -0.000003106 -0.000001881 37 1 -0.000001278 -0.000001868 -0.000000941 38 1 -0.000001224 -0.000000627 -0.000000173 39 1 0.000001405 0.000001985 0.000001010 40 1 0.000001361 0.000000724 0.000000250 41 1 0.000001462 0.000001818 0.000000916 42 1 0.000001355 0.000001081 0.000000458 43 1 0.000000145 -0.000000874 -0.000000574 44 1 -0.000001845 -0.000001033 -0.000000308 45 1 -0.000001701 -0.000000652 -0.000000142 46 1 0.000002730 -0.000000450 -0.000000733 47 1 0.000002744 -0.000001954 -0.000001695 48 1 0.000002601 -0.000001003 -0.000001069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003106 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 0.000000034 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= -8.64D-12 DEPred=-1.80D-11 R= 4.79D-01 Trust test= 4.79D-01 RLast= 9.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00217 0.00285 0.00329 0.00453 0.00757 Eigenvalues --- 0.00869 0.00966 0.01490 0.01601 0.01656 Eigenvalues --- 0.01811 0.01901 0.02046 0.02065 0.02125 Eigenvalues --- 0.02138 0.02157 0.02170 0.02182 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02233 Eigenvalues --- 0.02238 0.02242 0.02290 0.02295 0.02442 Eigenvalues --- 0.02490 0.02578 0.03173 0.03543 0.04687 Eigenvalues --- 0.04800 0.04897 0.05279 0.05505 0.05565 Eigenvalues --- 0.05635 0.06068 0.06403 0.06752 0.07242 Eigenvalues --- 0.07351 0.08474 0.08512 0.09368 0.12817 Eigenvalues --- 0.15275 0.15705 0.15787 0.15921 0.15986 Eigenvalues --- 0.15998 0.16002 0.16003 0.16007 0.16015 Eigenvalues --- 0.16029 0.16107 0.16163 0.17080 0.18615 Eigenvalues --- 0.19351 0.20607 0.21234 0.22016 0.22147 Eigenvalues --- 0.22684 0.22953 0.23457 0.23693 0.23988 Eigenvalues --- 0.24319 0.24717 0.24951 0.24976 0.25054 Eigenvalues --- 0.25192 0.25417 0.25803 0.25927 0.27318 Eigenvalues --- 0.28191 0.29613 0.29986 0.30191 0.30669 Eigenvalues --- 0.31922 0.33634 0.34391 0.34469 0.34593 Eigenvalues --- 0.34606 0.34863 0.34902 0.35009 0.35291 Eigenvalues --- 0.35363 0.35392 0.35418 0.35432 0.35459 Eigenvalues --- 0.35657 0.35915 0.36067 0.36675 0.37137 Eigenvalues --- 0.41013 0.41429 0.42281 0.42346 0.42780 Eigenvalues --- 0.43152 0.43819 0.45377 0.46183 0.46553 Eigenvalues --- 0.46828 0.46952 0.47179 0.47399 0.47802 Eigenvalues --- 0.47962 0.48441 0.49522 0.51898 0.52321 Eigenvalues --- 0.53123 0.54264 0.54683 0.56142 0.59418 Eigenvalues --- 0.64089 0.67631 1.25878 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.29433023D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17087642D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 -0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 -0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 -0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 -0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89004 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 -0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 -0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09593 D14 -1.55337 -0.00000 0.00000 -0.00002 -0.00002 -1.55339 D15 2.59041 -0.00000 0.00000 -0.00002 -0.00002 2.59039 D16 0.54158 -0.00000 0.00000 -0.00002 -0.00002 0.54156 D17 1.48100 -0.00000 0.00000 -0.00002 -0.00002 1.48098 D18 -0.65840 -0.00000 0.00000 -0.00002 -0.00002 -0.65842 D19 -2.70723 -0.00000 0.00000 -0.00002 -0.00002 -2.70725 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00001 -0.00001 0.94594 D31 3.06815 -0.00000 0.00000 -0.00001 -0.00001 3.06814 D32 -1.10194 -0.00000 0.00000 -0.00001 -0.00001 -1.10195 D33 3.06661 -0.00000 0.00000 -0.00001 -0.00001 3.06660 D34 -1.09437 -0.00000 0.00000 -0.00001 -0.00001 -1.09438 D35 1.01872 0.00000 0.00000 -0.00001 -0.00001 1.01871 D36 -1.11841 -0.00000 0.00000 -0.00001 -0.00001 -1.11842 D37 1.00380 -0.00000 0.00000 -0.00001 -0.00001 1.00379 D38 3.11689 0.00000 0.00000 -0.00001 -0.00001 3.11688 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00001 0.00001 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00001 0.00001 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98310 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 -0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00002 0.00002 2.85479 D74 -0.28468 0.00000 0.00000 0.00002 0.00002 -0.28466 D75 -0.29985 0.00000 0.00000 0.00002 0.00002 -0.29983 D76 2.84389 0.00000 0.00000 0.00002 0.00002 2.84391 D77 3.13309 -0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03254 D103 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.063494D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995286 7.984986 6.706998 2 9 0 -2.013257 10.796962 2.824108 3 9 0 2.464993 9.474900 0.055331 4 8 0 1.049347 8.394188 4.508632 5 7 0 1.082635 11.161253 5.094717 6 7 0 2.109823 10.877146 5.921996 7 7 0 2.698313 12.493201 4.451699 8 7 0 -0.529509 7.361458 6.476906 9 7 0 3.814727 4.262550 11.911971 10 6 0 3.050885 11.702711 5.498326 11 6 0 1.451426 12.117191 4.223884 12 6 0 -0.144337 10.404387 5.144985 13 6 0 -0.083830 9.167764 4.205477 14 6 0 -1.387562 8.322388 4.373126 15 6 0 -1.376799 7.100110 3.447922 16 6 0 -1.519751 7.874610 5.800606 17 6 0 -2.201348 7.297029 8.062446 18 6 0 -0.888213 7.035640 7.764943 19 6 0 3.015743 4.734973 11.210633 20 6 0 0.111600 6.450098 8.664307 21 6 0 -0.089923 6.416673 10.052582 22 6 0 0.857132 5.851877 10.892018 23 6 0 2.034207 5.314811 10.349165 24 6 0 2.251434 5.349838 8.964344 25 6 0 1.294785 5.913950 8.134133 26 6 0 0.063570 9.644277 2.769431 27 6 0 1.204414 9.322824 2.034220 28 6 0 1.351649 9.799479 0.739526 29 6 0 0.395575 10.598717 0.128773 30 6 0 -0.748001 10.925733 0.851694 31 6 0 -0.893007 10.448038 2.145213 32 1 0 4.024826 11.739390 5.967500 33 1 0 0.788567 12.504005 3.463077 34 1 0 0.848971 7.941038 5.352918 35 1 0 -2.242251 8.957270 4.125858 36 1 0 -2.739494 7.104867 8.980145 37 1 0 -0.985608 6.851349 10.484962 38 1 0 0.697366 5.831376 11.965101 39 1 0 3.163194 4.933183 8.548631 40 1 0 1.454080 5.936154 7.061429 41 1 0 1.973098 8.705228 2.482050 42 1 0 0.544965 10.954409 -0.884954 43 1 0 -1.528248 11.547351 0.425290 44 1 0 -0.975340 11.056841 4.874950 45 1 0 -0.275457 10.079374 6.178276 46 1 0 -0.498783 6.482918 3.651679 47 1 0 -2.274110 6.495440 3.601927 48 1 0 -1.346566 7.413060 2.401009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893713 0.000000 3 F 8.733795 5.428508 0.000000 4 O 4.621614 4.241520 4.796237 0.000000 5 N 5.414569 3.856542 5.490912 2.828649 0.000000 6 N 5.919709 5.157822 6.042367 3.047505 1.349156 7 N 7.604436 5.265469 5.337850 4.418625 2.190427 8 N 2.553779 5.229448 7.393937 2.726429 4.352918 9 N 9.344761 12.619556 13.021916 8.917801 10.076279 10 C 7.199900 5.798048 5.910381 3.991488 2.080886 11 C 6.558523 3.963130 5.038438 3.755463 1.344684 12 C 4.052320 3.005569 5.794578 2.422959 1.442509 13 C 4.016609 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985711 5.900324 2.441730 3.831674 15 C 3.744874 3.802755 5.648776 2.947190 5.025299 16 C 1.735204 4.200385 7.172677 2.922229 4.251202 17 C 1.714895 6.302785 9.520072 4.939673 5.875729 18 C 2.541705 6.310715 8.753976 4.025339 5.294812 19 C 8.183996 11.505319 12.133054 7.885010 9.079561 20 C 3.979910 7.584073 9.423500 4.682786 5.989980 21 C 4.700391 8.668160 10.762220 5.995322 6.961779 22 C 6.075004 9.888588 11.538861 6.873711 7.864415 23 C 6.759513 10.151967 11.111028 6.675652 7.918056 24 C 6.290285 9.249933 9.819993 5.528693 7.079030 25 C 4.972989 7.936203 8.905998 4.399554 6.067722 26 C 5.254930 2.375896 3.627928 2.357817 2.957476 27 C 6.423562 3.626350 2.351210 2.647476 3.572295 28 C 7.602562 4.082040 1.346480 4.033905 4.571049 29 C 7.848730 3.620304 2.356024 4.946770 5.044710 30 C 6.926967 2.346885 3.614200 4.797123 4.627088 31 C 5.594291 1.355584 4.073177 3.684670 3.620968 32 H 7.995272 6.872229 6.520333 4.708731 3.122896 33 H 6.727711 3.342528 4.857841 4.248740 2.133473 34 H 4.076001 4.769018 5.747059 0.978935 3.238989 35 H 2.859139 2.265273 6.244620 3.361279 4.105009 36 H 2.450967 7.214969 10.599814 6.001007 6.794078 37 H 4.426845 8.678284 11.294550 6.499070 7.204696 38 H 6.776530 10.749990 12.579443 7.892453 8.703919 39 H 7.115617 9.692766 9.656647 5.724377 7.419374 40 H 4.911231 7.321528 7.913917 3.566862 5.595319 41 H 6.561538 4.514795 2.592937 2.248799 3.694728 42 H 8.887553 4.508484 2.599922 5.991654 6.007357 43 H 7.369023 2.559814 4.514188 5.767159 5.363705 44 H 4.107661 2.313172 6.129206 3.365007 2.072307 45 H 3.473251 3.845169 6.735423 2.717107 2.046699 46 H 4.221814 4.646448 5.538018 2.604616 5.144906 47 H 3.518566 4.379057 6.626811 3.933538 5.938516 48 H 4.646173 3.474807 4.927614 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431034 6.391798 0.000000 9 N 9.085119 11.164482 7.616794 0.000000 10 C 1.321610 1.358164 5.711682 9.852629 0.000000 11 C 2.203357 1.322124 5.622918 11.242209 2.086688 12 C 2.430737 3.595059 3.343918 9.959340 3.466979 13 C 3.268109 4.342750 2.936113 9.932267 4.233657 14 C 4.599727 5.839198 2.466887 10.018996 5.691439 15 C 5.704698 6.833706 3.156097 10.326849 6.707643 16 C 4.712087 6.398672 1.304333 8.879888 5.969627 17 C 5.998747 8.002773 2.305024 7.760159 7.319201 18 C 5.209783 7.322959 1.376178 6.856057 6.514261 19 C 8.155775 10.294370 6.471121 1.163372 9.010054 20 C 5.577806 7.807448 2.454857 5.389419 6.800939 21 C 6.465017 8.721717 3.724422 4.831549 7.651675 22 C 7.178000 9.432648 4.867733 3.509080 8.254497 23 C 7.109509 9.313991 5.075017 2.592271 8.085143 24 C 6.310870 8.461165 4.238821 3.509214 7.280893 25 C 5.494648 7.669209 2.858274 4.832111 6.598570 26 C 3.955475 4.229452 4.394130 11.252565 4.539611 27 C 4.283746 4.257608 5.156637 11.401319 4.590571 28 C 5.347353 4.780154 6.511546 12.710148 5.399618 29 C 6.047941 5.251606 7.185709 13.808742 6.091106 30 C 5.820437 5.224373 6.662943 13.694752 6.051977 31 C 4.844090 4.732880 5.331292 12.482491 5.326524 32 H 2.100660 2.150703 6.337802 9.554267 1.081679 33 H 3.230893 2.150493 6.104611 12.184541 3.146807 34 H 3.245663 4.995443 1.870687 8.083821 4.361164 35 H 5.084543 6.084255 3.317759 10.924785 6.118693 36 H 6.862816 8.894420 3.349041 7.722188 8.172621 37 H 6.827107 9.044447 4.066048 5.637504 8.043353 38 H 7.998372 10.238892 5.828092 3.490270 9.046038 39 H 6.583275 8.611321 4.881047 3.490888 7.425866 40 H 5.112896 7.166148 2.511530 5.648129 6.184356 41 H 4.070522 4.330612 4.901799 10.585481 4.386849 42 H 6.984935 5.956900 8.262008 14.806540 6.898250 43 H 6.625595 5.913579 7.425714 14.613677 6.835810 44 H 3.262947 3.967114 4.052269 10.891593 4.125074 45 H 2.528178 4.201302 2.746049 9.134566 3.763258 46 H 5.591816 6.854557 2.958831 9.579605 6.576966 47 H 6.618227 7.837106 3.472625 10.541184 7.685543 48 H 6.028587 6.809862 4.157304 11.270450 6.879830 11 12 13 14 15 11 C 0.000000 12 C 2.515668 0.000000 13 C 3.325127 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811375 3.913724 2.553596 1.532998 0.000000 16 C 5.414189 2.953198 2.505704 1.501892 2.481009 17 C 7.163189 4.732710 4.781186 3.914677 4.691747 18 C 6.620813 4.331973 4.226438 3.661897 4.345059 19 C 10.283915 8.883719 8.850379 8.888765 9.227566 20 C 7.323144 5.299767 5.225425 4.916014 5.463380 21 C 8.297312 6.323712 6.461979 6.129588 6.763481 22 C 9.169044 7.399776 7.522655 7.323799 7.871664 23 C 9.172300 7.598245 7.554881 7.514457 7.902493 24 C 8.301147 6.773160 6.532751 6.569447 6.830698 25 C 7.334493 5.583020 5.284148 5.209677 5.523125 26 C 3.186986 2.502849 1.520204 2.534761 3.001300 27 C 3.558669 3.558900 2.529422 3.631762 3.688045 28 C 4.185988 4.691690 3.804272 4.784153 4.697492 29 C 4.493386 5.048925 4.347065 5.135735 5.137928 30 C 4.198657 4.366756 3.844404 4.425712 4.665960 31 C 3.550114 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454288 5.157425 6.596353 7.553062 33 H 1.080664 2.847371 3.527427 4.801005 5.821608 34 H 4.367828 2.664205 1.921353 2.471336 3.047987 35 H 4.861889 2.744815 2.170122 1.093028 2.158158 36 H 8.081412 5.685959 5.839995 4.953252 5.697583 37 H 8.536353 6.468939 6.753585 6.299211 7.052293 38 H 10.000326 8.254385 8.482541 8.257733 8.857436 39 H 8.558245 7.242834 6.880249 7.044923 7.164101 40 H 6.801241 5.117890 4.578748 4.582141 4.735620 41 H 3.866215 3.802880 2.723067 3.875147 3.838114 42 H 5.317326 6.094082 5.431388 6.189475 6.109224 43 H 4.861326 5.049465 4.694528 5.099567 5.379331 44 H 2.727163 1.090495 2.193535 2.810514 4.225317 45 H 3.309755 1.091108 2.181671 2.753606 4.188532 46 H 5.989638 4.211118 2.772594 2.166578 1.092407 47 H 6.772778 4.711351 3.507551 2.172200 1.092936 48 H 5.768924 4.233533 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692691 0.000000 20 C 3.590449 2.535598 1.466745 4.226048 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314474 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760037 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717061 1.403020 26 C 3.850539 6.217350 5.715420 10.201495 6.704823 27 C 4.868682 7.214054 6.515480 10.418054 7.307862 28 C 6.128996 8.515351 7.874787 11.750001 8.692423 29 C 6.577151 8.977100 8.523773 12.808450 9.494578 30 C 5.864868 8.202113 7.933820 12.641159 9.044730 31 C 4.514116 6.830393 6.574637 11.406108 7.713064 32 H 6.760674 7.930234 7.035198 8.807414 7.110746 33 H 5.676590 7.563491 7.156861 11.195660 8.010048 34 H 2.411573 4.130465 3.107317 7.020440 3.705660 35 H 2.121070 4.272563 4.332322 9.781019 5.694211 36 H 3.491381 1.081063 2.215569 6.611674 2.942314 37 H 4.824475 2.746859 2.727994 4.584370 2.163250 38 H 6.862318 5.077538 4.648187 2.673236 3.408985 39 H 6.175241 5.882385 4.631241 2.673441 3.409786 40 H 3.767088 4.026931 2.681443 4.593204 2.153046 41 H 4.889042 7.109842 6.235670 9.645632 6.838939 42 H 7.644929 10.048614 9.603722 13.823508 10.567167 43 H 6.510232 8.766097 8.639195 13.541786 9.826113 44 H 3.358544 5.079312 4.952747 9.799777 6.063229 45 H 2.559665 3.873060 3.486731 8.044827 4.416084 46 H 2.756278 4.797538 4.168464 8.517335 5.049761 47 H 2.702842 4.532556 4.420772 9.432613 5.596548 48 H 3.435154 5.726778 5.396695 10.188786 6.502495 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967765 8.999359 8.948746 7.848943 6.649155 27 C 8.626422 9.519909 9.267741 8.056518 6.988385 28 C 10.012718 10.904183 10.626537 9.394496 8.353489 29 C 10.779944 11.772551 11.621583 10.443288 9.318873 30 C 10.267475 11.363476 11.376515 10.290885 9.073305 31 C 8.911978 10.034654 10.110561 9.076327 7.823781 32 H 7.870855 8.303491 8.027251 7.276838 6.788459 33 H 9.013819 9.972195 10.032664 9.142540 8.093445 34 H 5.029121 5.919991 5.767524 4.660860 3.470302 35 H 6.798029 8.064152 8.383623 7.524474 6.151315 36 H 2.940061 4.261568 5.278896 5.290532 4.290621 37 H 1.085424 2.135492 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159207 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173524 8.950674 8.566806 7.304537 6.340141 42 H 11.858492 12.838628 12.658134 11.460015 10.359170 43 H 11.003517 12.152401 12.248222 11.207614 9.956454 44 H 7.008780 8.164233 8.485005 7.726907 6.498082 45 H 5.334796 6.432250 6.740321 6.042836 4.862283 46 H 6.414290 7.393188 7.255124 6.088676 4.861379 47 H 6.810861 7.960168 8.092014 7.109744 5.797933 48 H 7.817833 8.910152 8.888501 7.764010 6.487894 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505333 5.409732 6.183918 6.968739 7.043678 33 H 3.030645 3.512047 3.879337 3.860330 3.416329 34 H 3.192536 3.612399 4.998987 5.878819 5.632028 35 H 2.762008 4.048220 5.009260 5.062525 4.102168 36 H 7.271777 8.289729 9.586771 10.019103 9.199825 37 H 8.272282 9.073005 10.446423 11.099598 10.462166 38 H 9.974982 10.538961 11.924238 12.763905 12.310539 39 H 8.074728 8.095883 9.377881 10.519125 10.509565 40 H 5.839943 6.066687 7.409603 8.421498 8.264736 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084902 44 H 2.740052 3.978428 4.908928 4.961399 4.031807 45 H 3.453184 4.464929 5.683821 6.108722 5.414066 46 H 3.329984 3.685393 4.785845 5.490950 5.257436 47 H 4.009111 4.748888 5.679449 6.002241 5.433257 48 H 2.665061 3.207684 3.966849 4.283284 3.885554 31 32 33 34 35 31 C 0.000000 32 H 6.361018 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989112 4.939212 0.000000 35 H 2.822376 7.099865 4.712162 3.477651 0.000000 36 H 7.829598 8.735608 8.487399 5.170400 5.219458 37 H 9.082740 8.330957 9.187333 5.557965 6.815589 38 H 10.966907 9.052504 10.808178 6.942234 8.936794 39 H 9.373908 7.330013 9.424387 4.961391 8.060585 40 H 7.073549 6.440726 7.518491 2.702725 5.604246 41 H 3.371261 5.056094 4.098321 3.176402 4.531534 42 H 3.392062 7.725397 4.622333 6.934254 6.071687 43 H 2.137792 7.847904 3.938396 6.552723 4.573022 44 H 2.798015 5.163448 2.683102 3.642086 2.564060 45 H 4.096692 4.614381 3.792531 2.553044 3.056111 46 H 4.259933 7.311399 6.160059 2.614722 3.063811 47 H 4.433113 8.530623 6.745526 3.861264 2.517166 48 H 3.079325 7.764589 5.621788 3.716573 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324836 0.000000 38 H 4.726917 2.462429 0.000000 39 H 6.304295 4.964000 4.308053 0.000000 40 H 4.757460 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731403 9.990734 7.242103 5.376603 42 H 11.087237 12.184119 13.834472 11.493599 9.442160 43 H 9.715366 11.115030 13.068778 11.478045 9.187935 44 H 5.965146 7.011312 8.965136 8.253641 6.074883 45 H 4.771754 5.428812 7.244253 6.627683 4.575754 46 H 5.813790 6.860502 8.424266 6.308082 3.967243 47 H 5.432606 7.011638 8.900186 7.514971 5.116673 48 H 6.732032 8.111479 9.907130 8.017542 5.634215 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958047 4.510631 0.000000 45 H 4.539424 7.164357 6.068055 1.773115 0.000000 46 H 3.523761 6.454819 6.092443 4.758600 4.400916 47 H 4.916916 6.925438 6.014078 4.910578 4.845283 48 H 3.563206 5.188121 4.585721 4.419880 4.745972 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326837 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431828276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887742193 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3298. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1433 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3298. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3420 1023. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000213 -0.000003028 -0.000001881 2 9 -0.000000409 -0.000001672 -0.000000962 3 9 0.000002201 0.000002577 0.000001224 4 8 0.000000646 0.000000749 0.000000238 5 7 -0.000002020 0.000001023 0.000000618 6 7 -0.000002032 0.000001341 0.000001348 7 7 -0.000003045 0.000002161 0.000001652 8 7 0.000000307 -0.000000862 -0.000000606 9 7 0.000000117 0.000002062 0.000001239 10 6 -0.000002753 0.000002175 0.000002141 11 6 -0.000002483 0.000001125 0.000001166 12 6 -0.000001503 -0.000000546 -0.000000075 13 6 0.000000221 -0.000000097 -0.000000201 14 6 0.000000748 -0.000001351 -0.000000913 15 6 0.000002320 -0.000001072 -0.000001038 16 6 0.000000381 -0.000001683 -0.000001131 17 6 -0.000000395 -0.000002480 -0.000001626 18 6 0.000000100 -0.000001421 -0.000000816 19 6 0.000000165 0.000001460 0.000000937 20 6 0.000000038 -0.000000637 -0.000000361 21 6 -0.000000687 -0.000000984 -0.000000634 22 6 -0.000000474 -0.000000397 -0.000000144 23 6 -0.000000049 0.000000813 0.000000506 24 6 0.000000770 0.000001138 0.000000597 25 6 0.000000787 0.000000403 0.000000172 26 6 0.000000444 0.000000174 0.000000033 27 6 0.000001266 0.000001231 0.000000514 28 6 0.000001290 0.000001544 0.000000914 29 6 0.000001170 0.000000829 0.000000251 30 6 0.000000511 -0.000000284 -0.000000266 31 6 -0.000000016 -0.000000571 -0.000000272 32 1 -0.000002965 0.000003104 0.000002455 33 1 -0.000002254 0.000000667 0.000000892 34 1 0.000000592 0.000000355 0.000000335 35 1 0.000000326 -0.000001981 -0.000001351 36 1 -0.000000646 -0.000003140 -0.000001826 37 1 -0.000001300 -0.000001814 -0.000000946 38 1 -0.000001213 -0.000000604 -0.000000199 39 1 0.000001382 0.000001958 0.000001027 40 1 0.000001328 0.000000724 0.000000220 41 1 0.000001433 0.000001834 0.000000902 42 1 0.000001342 0.000001083 0.000000477 43 1 0.000000120 -0.000000871 -0.000000576 44 1 -0.000001870 -0.000001016 -0.000000430 45 1 -0.000001719 -0.000000564 -0.000000060 46 1 0.000002715 -0.000000456 -0.000000749 47 1 0.000002723 -0.000001993 -0.000001714 48 1 0.000002603 -0.000001004 -0.000001078 ------------------------------------------------------------------- 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 0.000000227 RMS 0.000000050 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= 5.00D-12 DEPred=-1.06D-11 R=-4.70D-01 Trust test=-4.70D-01 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00233 0.00294 0.00341 0.00478 0.00694 Eigenvalues --- 0.00877 0.00967 0.01492 0.01603 0.01656 Eigenvalues --- 0.01811 0.01901 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02158 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02233 Eigenvalues --- 0.02239 0.02242 0.02290 0.02298 0.02441 Eigenvalues --- 0.02491 0.02594 0.03173 0.03545 0.04690 Eigenvalues --- 0.04802 0.04900 0.05276 0.05492 0.05558 Eigenvalues --- 0.05635 0.06062 0.06436 0.06731 0.07221 Eigenvalues --- 0.07327 0.08486 0.08501 0.09361 0.12802 Eigenvalues --- 0.15112 0.15708 0.15771 0.15913 0.15986 Eigenvalues --- 0.15998 0.16001 0.16003 0.16007 0.16015 Eigenvalues --- 0.16027 0.16110 0.16150 0.17016 0.18598 Eigenvalues --- 0.19305 0.20600 0.21215 0.22015 0.22173 Eigenvalues --- 0.22731 0.22955 0.23435 0.23714 0.23975 Eigenvalues --- 0.24328 0.24714 0.24954 0.24977 0.25059 Eigenvalues --- 0.25180 0.25436 0.25807 0.25917 0.27274 Eigenvalues --- 0.28129 0.29599 0.29959 0.30199 0.30662 Eigenvalues --- 0.31920 0.33649 0.34393 0.34469 0.34591 Eigenvalues --- 0.34621 0.34862 0.34887 0.35008 0.35292 Eigenvalues --- 0.35363 0.35392 0.35420 0.35431 0.35458 Eigenvalues --- 0.35657 0.35915 0.36058 0.36677 0.37144 Eigenvalues --- 0.40943 0.41429 0.42266 0.42305 0.42811 Eigenvalues --- 0.43099 0.43752 0.45377 0.46240 0.46516 Eigenvalues --- 0.46828 0.46986 0.47168 0.47385 0.47797 Eigenvalues --- 0.47955 0.48394 0.49541 0.51917 0.52297 Eigenvalues --- 0.53106 0.54256 0.54821 0.56164 0.59480 Eigenvalues --- 0.63913 0.67524 1.25856 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-3.62980611D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32601512D-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 3.27906 0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 -0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 -0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 -0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 -0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 -0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 -0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09593 0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55339 0.00000 0.00000 0.00002 0.00002 -1.55337 D15 2.59039 0.00000 0.00000 0.00002 0.00002 2.59041 D16 0.54156 0.00000 0.00000 0.00002 0.00002 0.54158 D17 1.48098 0.00000 0.00000 0.00002 0.00002 1.48100 D18 -0.65842 0.00000 0.00000 0.00002 0.00002 -0.65840 D19 -2.70725 0.00000 0.00000 0.00002 0.00002 -2.70723 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00001 0.00001 0.94595 D31 3.06814 0.00000 0.00000 0.00001 0.00001 3.06815 D32 -1.10195 0.00000 0.00000 0.00001 0.00001 -1.10194 D33 3.06660 0.00000 0.00000 0.00001 0.00001 3.06661 D34 -1.09438 0.00000 0.00000 0.00001 0.00001 -1.09437 D35 1.01871 -0.00000 0.00000 0.00001 0.00001 1.01872 D36 -1.11842 -0.00000 0.00000 0.00001 0.00001 -1.11841 D37 1.00379 0.00000 0.00000 0.00001 0.00001 1.00380 D38 3.11688 -0.00000 0.00000 0.00001 0.00001 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00001 -0.00001 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00001 -0.00001 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 -0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28468 D75 -0.29983 -0.00000 0.00000 -0.00002 -0.00002 -0.29985 D76 2.84391 -0.00000 0.00000 -0.00002 -0.00002 2.84389 D77 3.13310 0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 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 0.000024 0.000004 NO Predicted change in Energy=-1.224105D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995281 7.984997 6.707001 2 9 0 -2.013256 10.796951 2.824106 3 9 0 2.465011 9.474917 0.055343 4 8 0 1.049351 8.394185 4.508636 5 7 0 1.082625 11.161262 5.094712 6 7 0 2.109829 10.877153 5.921971 7 7 0 2.698280 12.493235 4.451688 8 7 0 -0.529509 7.361451 6.476906 9 7 0 3.814718 4.262525 11.911967 10 6 0 3.050876 11.702733 5.498299 11 6 0 1.451393 12.117215 4.223886 12 6 0 -0.144339 10.404383 5.144986 13 6 0 -0.083826 9.167760 4.205480 14 6 0 -1.387557 8.322382 4.373125 15 6 0 -1.376789 7.100102 3.447924 16 6 0 -1.519749 7.874606 5.800606 17 6 0 -2.201344 7.297041 8.062451 18 6 0 -0.888212 7.035641 7.764945 19 6 0 3.015735 4.734953 11.210632 20 6 0 0.111599 6.450095 8.664308 21 6 0 -0.089908 6.416701 10.052587 22 6 0 0.857144 5.851900 10.892022 23 6 0 2.034201 5.314797 10.349164 24 6 0 2.251412 5.349793 8.964340 25 6 0 1.294766 5.913911 8.134130 26 6 0 0.063576 9.644275 2.769434 27 6 0 1.204425 9.322829 2.034227 28 6 0 1.351662 9.799488 0.739535 29 6 0 0.395586 10.598722 0.128780 30 6 0 -0.747995 10.925730 0.851696 31 6 0 -0.893003 10.448032 2.145214 32 1 0 4.024823 11.739417 5.967459 33 1 0 0.788519 12.504033 3.463094 34 1 0 0.848974 7.941033 5.352921 35 1 0 -2.242247 8.957261 4.125854 36 1 0 -2.739487 7.104884 8.980152 37 1 0 -0.985578 6.851405 10.484968 38 1 0 0.697391 5.831422 11.965106 39 1 0 3.163158 4.933110 8.548624 40 1 0 1.454048 5.936093 7.061423 41 1 0 1.973110 8.705237 2.482058 42 1 0 0.544978 10.954417 -0.884947 43 1 0 -1.528243 11.547345 0.425291 44 1 0 -0.975348 11.056830 4.874953 45 1 0 -0.275454 10.079371 6.178279 46 1 0 -0.498773 6.482913 3.651685 47 1 0 -2.274099 6.495431 3.601926 48 1 0 -1.346552 7.413051 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893703 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621612 4.241520 4.796238 0.000000 5 N 5.414560 3.856534 5.490900 2.828658 0.000000 6 N 5.919712 5.157813 6.042330 3.047501 1.349156 7 N 7.604425 5.265451 5.337837 4.418644 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352930 9 N 9.344761 12.619557 13.021915 8.917801 10.076302 10 C 7.199899 5.798033 5.910345 3.991495 2.080886 11 C 6.558506 3.963115 5.038444 3.755486 1.344683 12 C 4.052307 3.005569 5.794574 2.422960 1.442510 13 C 4.016604 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900327 2.441730 3.831675 15 C 3.744882 3.802753 5.648785 2.947188 5.025300 16 C 1.735204 4.200381 7.172681 2.922229 4.251205 17 C 1.714895 6.302777 9.520073 4.939670 5.875724 18 C 2.541705 6.310710 8.753978 4.025337 5.294817 19 C 8.183995 11.505319 12.133054 7.885009 9.079583 20 C 3.979910 7.584071 9.423501 4.682785 5.989992 21 C 4.700392 8.668148 10.762210 5.995310 6.961768 22 C 6.075005 9.888579 11.538852 6.873701 7.864412 23 C 6.759512 10.151966 11.111028 6.675651 7.918075 24 C 6.290284 9.249940 9.820005 5.528704 7.079072 25 C 4.972987 7.936211 8.906011 4.399567 6.067764 26 C 5.254926 2.375896 3.627928 2.357818 2.957470 27 C 6.423562 3.626350 2.351210 2.647476 3.572287 28 C 7.602562 4.082040 1.346480 4.033906 4.571037 29 C 7.848728 3.620304 2.356024 4.946770 5.044696 30 C 6.926962 2.346885 3.614200 4.797123 4.627075 31 C 5.594285 1.355584 4.073177 3.684670 3.620958 32 H 7.995277 6.872213 6.520283 4.708734 3.122896 33 H 6.727686 3.342511 4.857874 4.248769 2.133473 34 H 4.075999 4.769018 5.747060 0.978935 3.239003 35 H 2.859139 2.265269 6.244622 3.361279 4.105007 36 H 2.450968 7.214961 10.599815 6.001004 6.794070 37 H 4.426846 8.678263 11.294532 6.499049 7.204664 38 H 6.776532 10.749975 12.579428 7.892438 8.703903 39 H 7.115614 9.692781 9.656668 5.724397 7.419434 40 H 4.911227 7.321543 7.913942 3.566891 5.595382 41 H 6.561539 4.514795 2.592937 2.248800 3.694723 42 H 8.887551 4.508484 2.599922 5.991654 6.007342 43 H 7.369017 2.559813 4.514188 5.767159 5.363691 44 H 4.107638 2.313172 6.129205 3.365007 2.072306 45 H 3.473242 3.845173 6.735418 2.717106 2.046701 46 H 4.221821 4.646447 5.538030 2.604614 5.144910 47 H 3.518580 4.379054 6.626820 3.933537 5.938517 48 H 4.646180 3.474807 4.927622 3.338422 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431052 6.391818 0.000000 9 N 9.085153 11.164532 7.616793 0.000000 10 C 1.321610 1.358165 5.711704 9.852680 0.000000 11 C 2.203357 1.322123 5.622932 11.242244 2.086688 12 C 2.430739 3.595058 3.343920 9.959347 3.466979 13 C 3.268102 4.342754 2.936114 9.932267 4.233655 14 C 4.599728 5.839200 2.466886 10.018994 5.691440 15 C 5.704693 6.833711 3.156092 10.326840 6.707643 16 C 4.712096 6.398678 1.304333 8.879887 5.969637 17 C 5.998755 8.002772 2.305024 7.760158 7.319209 18 C 5.209800 7.322972 1.376178 6.856057 6.514281 19 C 8.155808 10.294417 6.471120 1.163372 9.010102 20 C 5.577829 7.807472 2.454856 5.389419 6.800969 21 C 6.465018 8.721716 3.724419 4.831549 7.651680 22 C 7.178008 9.432657 4.867731 3.509080 8.254512 23 C 7.109541 9.314032 5.075016 2.592271 8.085188 24 C 6.310924 8.461234 4.238822 3.509214 7.280964 25 C 5.494702 7.669272 2.858276 4.832110 6.598636 26 C 3.955456 4.229446 4.394130 11.252565 4.539595 27 C 4.283717 4.257604 5.156639 11.401318 4.590547 28 C 5.347320 4.780140 6.511548 12.710147 5.399584 29 C 6.047911 5.251582 7.185710 13.808742 6.091071 30 C 5.820413 5.224348 6.662943 13.694752 6.051947 31 C 4.844072 4.732862 5.331291 12.482492 5.326503 32 H 2.100660 2.150703 6.337828 9.554330 1.081679 33 H 3.230893 2.150493 6.104621 12.184571 3.146808 34 H 3.245670 4.995467 1.870688 8.083820 4.361181 35 H 5.084544 6.084249 3.317759 10.924785 6.118691 36 H 6.862824 8.894415 3.349041 7.722186 8.172627 37 H 6.827088 9.044419 4.066043 5.637505 8.043334 38 H 7.998366 10.238885 5.828089 3.490270 9.046037 39 H 6.583347 8.611416 4.881050 3.490887 7.425961 40 H 5.112971 7.166236 2.511534 5.648129 6.184445 41 H 4.070493 4.330617 4.901802 10.585480 4.386830 42 H 6.984902 5.956873 8.262009 14.806540 6.898212 43 H 6.625573 5.913550 7.425714 14.613677 6.835780 44 H 3.262950 3.967108 4.052265 10.891597 4.125074 45 H 2.528185 4.201303 2.746054 9.134570 3.763263 46 H 5.591812 6.854569 2.958825 9.579592 6.576969 47 H 6.618227 7.837110 3.472621 10.541174 7.685544 48 H 6.028577 6.809861 4.157300 11.270440 6.879822 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953195 2.505703 1.501892 2.481009 17 C 7.163180 4.732700 4.781182 3.914677 4.691752 18 C 6.620819 4.331969 4.226436 3.661897 4.345059 19 C 10.283947 8.883724 8.850379 8.888763 9.227558 20 C 7.323158 5.299767 5.225423 4.916013 5.463376 21 C 8.297302 6.323695 6.461968 6.129583 6.763481 22 C 9.169043 7.399763 7.522646 7.323795 7.871662 23 C 9.172327 7.598250 7.554881 7.514455 7.902486 24 C 8.301201 6.773180 6.532761 6.569447 6.830686 25 C 7.334543 5.583041 5.284160 5.209678 5.523113 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558678 3.558897 2.529422 3.631764 3.688050 28 C 4.185990 4.691687 3.804271 4.784156 4.697499 29 C 4.493378 5.048922 4.347064 5.135737 5.137934 30 C 4.198643 4.366754 3.844404 4.425712 4.665963 31 C 3.550104 3.092093 2.557060 3.118744 3.624878 32 H 3.131345 4.454289 5.157421 6.596355 7.553060 33 H 1.080664 2.847369 3.527440 4.801007 5.821619 34 H 4.367851 2.664208 1.921353 2.471336 3.047983 35 H 4.861882 2.744815 2.170122 1.093028 2.158158 36 H 8.081399 5.685946 5.839991 4.953252 5.697589 37 H 8.536318 6.468906 6.753564 6.299204 7.052296 38 H 10.000310 8.254364 8.482527 8.257728 8.857436 39 H 8.558321 7.242867 6.880267 7.044925 7.164085 40 H 6.801315 5.117928 4.578771 4.582144 4.735603 41 H 3.866232 3.802877 2.723067 3.875151 3.838121 42 H 5.317317 6.094078 5.431388 6.189477 6.109230 43 H 4.861307 5.049463 4.694528 5.099567 5.379332 44 H 2.727155 1.090495 2.193534 2.810508 4.225312 45 H 3.309752 1.091109 2.181672 2.753610 4.188534 46 H 5.989652 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590448 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032128 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451131 2.424764 25 C 4.148633 3.760448 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201495 6.704822 27 C 4.868684 7.214053 6.515480 10.418054 7.307862 28 C 6.128998 8.515351 7.874787 11.750000 8.692423 29 C 6.577152 8.977098 8.523773 12.808450 9.494578 30 C 5.864867 8.202109 7.933818 12.641160 9.044729 31 C 4.514114 6.830388 6.574634 11.406108 7.713062 32 H 6.760686 7.930249 7.035224 8.807475 7.110783 33 H 5.676588 7.563473 7.156860 11.195687 8.010057 34 H 2.411573 4.130463 3.107316 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942312 37 H 4.824471 2.746864 2.727993 4.584371 2.163250 38 H 6.862316 5.077541 4.648186 2.673236 3.408985 39 H 6.175243 5.882382 4.631241 2.673440 3.409785 40 H 3.767089 4.026925 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235672 9.645631 6.838940 42 H 7.644930 10.048612 9.603721 13.823508 10.567167 43 H 6.510230 8.766092 8.639192 13.541787 9.826111 44 H 3.358535 5.079294 4.952738 9.799780 6.063224 45 H 2.559667 3.873050 3.486728 8.044830 4.416084 46 H 2.756277 4.797542 4.168463 8.517324 5.049755 47 H 2.702843 4.532566 4.420773 9.432604 5.596546 48 H 3.435154 5.726782 5.396694 10.188777 6.502491 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967754 8.999350 8.948746 7.848953 6.649166 27 C 8.626411 9.519899 9.267741 8.056529 6.988397 28 C 10.012707 10.904173 10.626537 9.394507 8.353501 29 C 10.779933 11.772542 11.621583 10.443298 9.318884 30 C 10.267464 11.363466 11.376515 10.290894 9.073315 31 C 8.911966 10.034645 10.110560 9.076336 7.823791 32 H 7.870869 8.303515 8.027307 7.276920 6.788534 33 H 9.013803 9.972189 10.032686 9.142587 8.093489 34 H 5.029110 5.919982 5.767523 4.660870 3.470314 35 H 6.798026 8.064150 8.383623 7.524476 6.151318 36 H 2.940065 4.261570 5.278893 5.290527 4.290615 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150504 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173514 8.950665 8.566806 7.304549 6.340155 42 H 11.858482 12.838618 12.658134 11.460025 10.359181 43 H 11.003506 12.152392 12.248221 11.207623 9.956463 44 H 7.008759 8.164218 8.485006 7.726923 6.498097 45 H 5.334777 6.432236 6.740323 6.042855 4.862304 46 H 6.414289 7.393184 7.255114 6.088660 4.861364 47 H 6.810867 7.960171 8.092007 7.109728 5.797917 48 H 7.817831 8.910148 8.888493 7.763999 6.487884 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505313 5.409700 6.183875 6.968696 7.043643 33 H 3.030664 3.512078 3.879365 3.860345 3.416330 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102167 36 H 7.271773 8.289728 9.586770 10.019101 9.199821 37 H 8.272261 9.072985 10.446404 11.099578 10.462146 38 H 9.974967 10.538945 11.924222 12.763889 12.310524 39 H 8.074746 8.095903 9.377901 10.519144 10.509582 40 H 5.839966 6.066712 7.409627 8.421520 8.264755 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740052 3.978428 4.908927 4.961399 4.031807 45 H 3.453183 4.464926 5.683817 6.108720 5.414065 46 H 3.329987 3.685401 4.785854 5.490958 5.257440 47 H 4.009113 4.748893 5.679456 6.002246 5.433259 48 H 2.665062 3.207689 3.966855 4.283290 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360994 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989127 4.939237 0.000000 35 H 2.822374 7.099864 4.712153 3.477652 0.000000 36 H 7.829593 8.735623 8.487376 5.170398 5.219459 37 H 9.082719 8.330946 9.187291 5.557947 6.815583 38 H 10.966893 9.052512 10.808156 6.942221 8.936790 39 H 9.373925 7.330122 9.424457 4.961408 8.060589 40 H 7.073568 6.440823 7.518559 2.702754 5.604250 41 H 3.371261 5.056065 4.098358 3.176403 4.531536 42 H 3.392062 7.725349 4.622346 6.934255 6.071687 43 H 2.137792 7.847870 3.938386 6.552724 4.573020 44 H 2.798015 5.163449 2.683089 3.642087 2.564054 45 H 4.096693 4.614388 3.792525 2.553046 3.056118 46 H 4.259935 7.311400 6.160079 2.614716 3.063811 47 H 4.433113 8.530625 6.745531 3.861261 2.517165 48 H 3.079326 7.764578 5.621801 3.716568 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324848 0.000000 38 H 4.726922 2.462430 0.000000 39 H 6.304288 4.964000 4.308053 0.000000 40 H 4.757451 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731385 9.990719 7.242125 5.376631 42 H 11.087235 12.184099 13.834456 11.493619 9.442181 43 H 9.715360 11.115010 13.068763 11.478061 9.187952 44 H 5.965126 7.011275 8.965112 8.253668 6.074913 45 H 4.771743 5.428776 7.244230 6.627714 4.575792 46 H 5.813795 6.860504 8.424264 6.308062 3.967221 47 H 5.432618 7.011652 8.900194 7.514948 5.116646 48 H 6.732038 8.111480 9.907128 8.017528 5.634201 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958047 4.510631 0.000000 45 H 4.539419 7.164354 6.068056 1.773115 0.000000 46 H 3.523770 6.454827 6.092446 4.758595 4.400916 47 H 4.916923 6.925444 6.014079 4.910571 4.845287 48 H 3.563210 5.188128 4.585724 4.419877 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432067797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887981473 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000014 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1096 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2768 367. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000245 -0.000003011 -0.000001840 2 9 -0.000000545 -0.000001606 -0.000000957 3 9 0.000002119 0.000002577 0.000001284 4 8 0.000000670 0.000000734 0.000000387 5 7 -0.000002161 0.000000577 0.000000903 6 7 -0.000002325 0.000001524 0.000001260 7 7 -0.000002666 0.000002169 0.000001951 8 7 0.000000422 -0.000000847 -0.000000715 9 7 0.000000138 0.000002054 0.000001266 10 6 -0.000002729 0.000002377 0.000001802 11 6 -0.000002387 0.000001034 0.000001108 12 6 -0.000001374 -0.000000301 0.000000010 13 6 0.000000000 -0.000000175 -0.000000125 14 6 0.000000803 -0.000001258 -0.000000980 15 6 0.000002265 -0.000001202 -0.000001145 16 6 0.000000444 -0.000001699 -0.000001058 17 6 -0.000000359 -0.000002548 -0.000001537 18 6 0.000000016 -0.000001369 -0.000000840 19 6 0.000000141 0.000001467 0.000000931 20 6 0.000000038 -0.000000641 -0.000000468 21 6 -0.000000693 -0.000001040 -0.000000495 22 6 -0.000000739 -0.000000298 -0.000000092 23 6 0.000000172 0.000000714 0.000000446 24 6 0.000000820 0.000001145 0.000000585 25 6 0.000000773 0.000000476 0.000000137 26 6 0.000000541 0.000000115 0.000000012 27 6 0.000001142 0.000001211 0.000000629 28 6 0.000001442 0.000001568 0.000000695 29 6 0.000001124 0.000000797 0.000000335 30 6 0.000000417 -0.000000272 -0.000000205 31 6 0.000000182 -0.000000555 -0.000000452 32 1 -0.000003044 0.000003070 0.000002445 33 1 -0.000002350 0.000000706 0.000000759 34 1 0.000000560 0.000000476 0.000000166 35 1 0.000000358 -0.000002015 -0.000001317 36 1 -0.000000717 -0.000003109 -0.000001879 37 1 -0.000001280 -0.000001864 -0.000000944 38 1 -0.000001224 -0.000000625 -0.000000176 39 1 0.000001403 0.000001984 0.000001011 40 1 0.000001357 0.000000727 0.000000247 41 1 0.000001464 0.000001815 0.000000917 42 1 0.000001355 0.000001081 0.000000459 43 1 0.000000145 -0.000000874 -0.000000575 44 1 -0.000001841 -0.000001035 -0.000000310 45 1 -0.000001703 -0.000000647 -0.000000137 46 1 0.000002727 -0.000000452 -0.000000735 47 1 0.000002741 -0.000001955 -0.000001695 48 1 0.000002601 -0.000001002 -0.000001068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003109 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 0.000000132 RMS 0.000000030 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= -1.14D-11 DEPred=-1.22D-11 R= 9.29D-01 Trust test= 9.29D-01 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00219 0.00286 0.00329 0.00454 0.00750 Eigenvalues --- 0.00870 0.00965 0.01493 0.01602 0.01656 Eigenvalues --- 0.01811 0.01901 0.02046 0.02065 0.02125 Eigenvalues --- 0.02138 0.02157 0.02170 0.02182 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02233 Eigenvalues --- 0.02239 0.02242 0.02290 0.02297 0.02442 Eigenvalues --- 0.02491 0.02581 0.03175 0.03544 0.04687 Eigenvalues --- 0.04801 0.04896 0.05278 0.05507 0.05565 Eigenvalues --- 0.05636 0.06068 0.06405 0.06752 0.07241 Eigenvalues --- 0.07350 0.08475 0.08510 0.09370 0.12814 Eigenvalues --- 0.15278 0.15707 0.15788 0.15921 0.15986 Eigenvalues --- 0.15998 0.16001 0.16003 0.16007 0.16015 Eigenvalues --- 0.16030 0.16107 0.16165 0.17077 0.18617 Eigenvalues --- 0.19341 0.20617 0.21236 0.22016 0.22153 Eigenvalues --- 0.22687 0.22954 0.23457 0.23700 0.23989 Eigenvalues --- 0.24325 0.24717 0.24951 0.24976 0.25058 Eigenvalues --- 0.25191 0.25419 0.25804 0.25928 0.27354 Eigenvalues --- 0.28196 0.29618 0.29995 0.30192 0.30667 Eigenvalues --- 0.31926 0.33639 0.34392 0.34470 0.34593 Eigenvalues --- 0.34607 0.34863 0.34900 0.35010 0.35292 Eigenvalues --- 0.35364 0.35392 0.35420 0.35432 0.35459 Eigenvalues --- 0.35658 0.35915 0.36074 0.36679 0.37140 Eigenvalues --- 0.40986 0.41430 0.42287 0.42352 0.42787 Eigenvalues --- 0.43134 0.43817 0.45377 0.46206 0.46552 Eigenvalues --- 0.46830 0.46961 0.47175 0.47407 0.47804 Eigenvalues --- 0.47965 0.48447 0.49528 0.51899 0.52322 Eigenvalues --- 0.53149 0.54274 0.54702 0.56148 0.59429 Eigenvalues --- 0.64078 0.67626 1.25869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.77591286D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19280485D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 -0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 -0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 -0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 -0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 -0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09593 D14 -1.55337 -0.00000 0.00000 -0.00001 -0.00001 -1.55339 D15 2.59041 -0.00000 0.00000 -0.00002 -0.00002 2.59039 D16 0.54158 -0.00000 0.00000 -0.00002 -0.00002 0.54156 D17 1.48100 -0.00000 0.00000 -0.00002 -0.00002 1.48098 D18 -0.65840 -0.00000 0.00000 -0.00002 -0.00002 -0.65842 D19 -2.70723 -0.00000 0.00000 -0.00002 -0.00002 -2.70725 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00001 -0.00001 0.94594 D31 3.06815 -0.00000 0.00000 -0.00001 -0.00001 3.06814 D32 -1.10194 -0.00000 0.00000 -0.00001 -0.00001 -1.10195 D33 3.06661 -0.00000 0.00000 -0.00001 -0.00001 3.06660 D34 -1.09437 -0.00000 0.00000 -0.00001 -0.00001 -1.09438 D35 1.01872 0.00000 0.00000 -0.00001 -0.00001 1.01871 D36 -1.11841 -0.00000 0.00000 -0.00001 -0.00001 -1.11842 D37 1.00380 -0.00000 0.00000 -0.00001 -0.00001 1.00379 D38 3.11689 0.00000 0.00000 -0.00001 -0.00001 3.11688 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98310 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 -0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00002 0.00002 2.85479 D74 -0.28468 0.00000 0.00000 0.00002 0.00002 -0.28466 D75 -0.29985 0.00000 0.00000 0.00002 0.00002 -0.29983 D76 2.84389 0.00000 0.00000 0.00002 0.00002 2.84391 D77 3.13309 -0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03254 D103 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.836205D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995286 7.984988 6.706999 2 9 0 -2.013257 10.796961 2.824107 3 9 0 2.464996 9.474902 0.055333 4 8 0 1.049348 8.394187 4.508633 5 7 0 1.082633 11.161255 5.094716 6 7 0 2.109824 10.877147 5.921992 7 7 0 2.698308 12.493206 4.451697 8 7 0 -0.529509 7.361457 6.476906 9 7 0 3.814726 4.262547 11.911970 10 6 0 3.050885 11.702714 5.498321 11 6 0 1.451421 12.117194 4.223884 12 6 0 -0.144338 10.404387 5.144985 13 6 0 -0.083830 9.167764 4.205478 14 6 0 -1.387561 8.322387 4.373126 15 6 0 -1.376798 7.100109 3.447922 16 6 0 -1.519751 7.874609 5.800606 17 6 0 -2.201348 7.297031 8.062447 18 6 0 -0.888213 7.035640 7.764943 19 6 0 3.015742 4.734971 11.210633 20 6 0 0.111600 6.450098 8.664307 21 6 0 -0.089921 6.416676 10.052583 22 6 0 0.857133 5.851879 10.892019 23 6 0 2.034206 5.314809 10.349165 24 6 0 2.251431 5.349833 8.964344 25 6 0 1.294783 5.913946 8.134132 26 6 0 0.063571 9.644277 2.769431 27 6 0 1.204416 9.322824 2.034221 28 6 0 1.351651 9.799480 0.739527 29 6 0 0.395577 10.598717 0.128774 30 6 0 -0.748000 10.925733 0.851694 31 6 0 -0.893006 10.448037 2.145213 32 1 0 4.024826 11.739393 5.967494 33 1 0 0.788560 12.504009 3.463079 34 1 0 0.848972 7.941038 5.352918 35 1 0 -2.242251 8.957269 4.125858 36 1 0 -2.739493 7.104869 8.980146 37 1 0 -0.985605 6.851354 10.484962 38 1 0 0.697368 5.831380 11.965101 39 1 0 3.163190 4.933175 8.548630 40 1 0 1.454077 5.936148 7.061428 41 1 0 1.973099 8.705229 2.482051 42 1 0 0.544967 10.954410 -0.884953 43 1 0 -1.528247 11.547350 0.425290 44 1 0 -0.975341 11.056840 4.874951 45 1 0 -0.275457 10.079373 6.178277 46 1 0 -0.498782 6.482918 3.651680 47 1 0 -2.274109 6.495439 3.601928 48 1 0 -1.346565 7.413059 2.401009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893712 0.000000 3 F 8.733795 5.428508 0.000000 4 O 4.621614 4.241520 4.796237 0.000000 5 N 5.414568 3.856541 5.490910 2.828651 0.000000 6 N 5.919710 5.157821 6.042362 3.047505 1.349156 7 N 7.604435 5.265467 5.337847 4.418627 2.190427 8 N 2.553779 5.229448 7.393937 2.726430 4.352920 9 N 9.344761 12.619557 13.021915 8.917801 10.076282 10 C 7.199900 5.798046 5.910375 3.991488 2.080886 11 C 6.558521 3.963128 5.038438 3.755466 1.344684 12 C 4.052318 3.005569 5.794577 2.422959 1.442509 13 C 4.016608 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985711 5.900324 2.441730 3.831674 15 C 3.744875 3.802754 5.648777 2.947190 5.025300 16 C 1.735205 4.200385 7.172678 2.922229 4.251202 17 C 1.714895 6.302785 9.520072 4.939673 5.875729 18 C 2.541705 6.310714 8.753976 4.025338 5.294813 19 C 8.183996 11.505319 12.133054 7.885010 9.079564 20 C 3.979910 7.584073 9.423500 4.682786 5.989982 21 C 4.700392 8.668159 10.762219 5.995320 6.961778 22 C 6.075004 9.888587 11.538859 6.873710 7.864416 23 C 6.759513 10.151967 11.111027 6.675652 7.918058 24 C 6.290285 9.249933 9.819994 5.528694 7.079034 25 C 4.972989 7.936204 8.905999 4.399555 6.067727 26 C 5.254929 2.375896 3.627928 2.357817 2.957475 27 C 6.423562 3.626350 2.351210 2.647475 3.572294 28 C 7.602562 4.082040 1.346480 4.033905 4.571047 29 C 7.848730 3.620304 2.356024 4.946770 5.044708 30 C 6.926966 2.346885 3.614200 4.797123 4.627086 31 C 5.594290 1.355584 4.073177 3.684670 3.620967 32 H 7.995273 6.872226 6.520325 4.708731 3.122896 33 H 6.727708 3.342525 4.857845 4.248744 2.133473 34 H 4.076001 4.769018 5.747059 0.978935 3.238991 35 H 2.859139 2.265273 6.244621 3.361279 4.105008 36 H 2.450967 7.214969 10.599814 6.001007 6.794077 37 H 4.426845 8.678282 11.294548 6.499068 7.204694 38 H 6.776531 10.749989 12.579441 7.892451 8.703918 39 H 7.115616 9.692768 9.656648 5.724379 7.419381 40 H 4.911231 7.321529 7.913919 3.566865 5.595325 41 H 6.561538 4.514795 2.592937 2.248799 3.694727 42 H 8.887553 4.508484 2.599922 5.991654 6.007355 43 H 7.369023 2.559814 4.514188 5.767159 5.363703 44 H 4.107658 2.313172 6.129206 3.365007 2.072307 45 H 3.473251 3.845170 6.735422 2.717107 2.046700 46 H 4.221814 4.646448 5.538019 2.604616 5.144907 47 H 3.518568 4.379057 6.626812 3.933538 5.938516 48 H 4.646173 3.474807 4.927615 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431036 6.391801 0.000000 9 N 9.085124 11.164489 7.616794 0.000000 10 C 1.321610 1.358164 5.711685 9.852636 0.000000 11 C 2.203357 1.322124 5.622920 11.242214 2.086688 12 C 2.430738 3.595059 3.343918 9.959341 3.466979 13 C 3.268108 4.342750 2.936113 9.932267 4.233657 14 C 4.599727 5.839198 2.466887 10.018996 5.691439 15 C 5.704697 6.833706 3.156096 10.326848 6.707643 16 C 4.712089 6.398673 1.304333 8.879888 5.969629 17 C 5.998748 8.002773 2.305024 7.760159 7.319202 18 C 5.209786 7.322961 1.376178 6.856057 6.514264 19 C 8.155780 10.294377 6.471121 1.163372 9.010060 20 C 5.577809 7.807451 2.454857 5.389419 6.800943 21 C 6.465019 8.721718 3.724421 4.831549 7.651677 22 C 7.178002 9.432650 4.867733 3.509080 8.254501 23 C 7.109514 9.313997 5.075017 2.592271 8.085149 24 C 6.310876 8.461173 4.238822 3.509214 7.280902 25 C 5.494654 7.669216 2.858274 4.832111 6.598578 26 C 3.955472 4.229451 4.394130 11.252564 4.539609 27 C 4.283742 4.257607 5.156637 11.401318 4.590567 28 C 5.347348 4.780152 6.511546 12.710147 5.399612 29 C 6.047937 5.251602 7.185709 13.808742 6.091100 30 C 5.820433 5.224369 6.662943 13.694752 6.051973 31 C 4.844088 4.732877 5.331292 12.482491 5.326521 32 H 2.100660 2.150703 6.337806 9.554275 1.081679 33 H 3.230893 2.150493 6.104613 12.184545 3.146807 34 H 3.245664 4.995446 1.870687 8.083821 4.361166 35 H 5.084544 6.084254 3.317759 10.924785 6.118693 36 H 6.862817 8.894420 3.349041 7.722188 8.172622 37 H 6.827107 9.044446 4.066048 5.637504 8.043353 38 H 7.998373 10.238893 5.828092 3.490270 9.046040 39 H 6.583283 8.611332 4.881047 3.490888 7.425877 40 H 5.112904 7.166157 2.511530 5.648129 6.184365 41 H 4.070518 4.330612 4.901799 10.585480 4.386846 42 H 6.984931 5.956896 8.262008 14.806540 6.898245 43 H 6.625592 5.913575 7.425714 14.613677 6.835805 44 H 3.262947 3.967113 4.052268 10.891593 4.125074 45 H 2.528179 4.201302 2.746050 9.134567 3.763259 46 H 5.591815 6.854559 2.958831 9.579603 6.576966 47 H 6.618227 7.837107 3.472624 10.541183 7.685543 48 H 6.028586 6.809861 4.157304 11.270449 6.879829 11 12 13 14 15 11 C 0.000000 12 C 2.515668 0.000000 13 C 3.325128 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811375 3.913724 2.553596 1.532998 0.000000 16 C 5.414189 2.953197 2.505704 1.501892 2.481009 17 C 7.163188 4.732709 4.781186 3.914677 4.691748 18 C 6.620814 4.331973 4.226438 3.661897 4.345059 19 C 10.283919 8.883719 8.850379 8.888765 9.227565 20 C 7.323146 5.299767 5.225425 4.916014 5.463379 21 C 8.297312 6.323711 6.461978 6.129587 6.763481 22 C 9.169044 7.399775 7.522655 7.323799 7.871664 23 C 9.172303 7.598246 7.554881 7.514457 7.902493 24 C 8.301154 6.773162 6.532752 6.569447 6.830697 25 C 7.334499 5.583022 5.284149 5.209677 5.523123 26 C 3.186986 2.502849 1.520204 2.534761 3.001300 27 C 3.558670 3.558899 2.529422 3.631762 3.688045 28 C 4.185988 4.691690 3.804272 4.784154 4.697493 29 C 4.493384 5.048925 4.347065 5.135736 5.137929 30 C 4.198655 4.366756 3.844404 4.425712 4.665960 31 C 3.550112 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454288 5.157425 6.596353 7.553061 33 H 1.080664 2.847371 3.527428 4.801005 5.821610 34 H 4.367831 2.664205 1.921353 2.471336 3.047986 35 H 4.861888 2.744815 2.170122 1.093028 2.158158 36 H 8.081411 5.685957 5.839995 4.953252 5.697583 37 H 8.536350 6.468936 6.753583 6.299211 7.052293 38 H 10.000325 8.254383 8.482540 8.257732 8.857436 39 H 8.558254 7.242838 6.880251 7.044923 7.164099 40 H 6.801250 5.117894 4.578750 4.582141 4.735618 41 H 3.866217 3.802879 2.723067 3.875148 3.838115 42 H 5.317325 6.094081 5.431388 6.189475 6.109225 43 H 4.861323 5.049465 4.694528 5.099567 5.379331 44 H 2.727162 1.090495 2.193535 2.810513 4.225316 45 H 3.309754 1.091108 2.181671 2.753606 4.188532 46 H 5.989639 4.211117 2.772594 2.166578 1.092407 47 H 6.772779 4.711351 3.507551 2.172200 1.092936 48 H 5.768924 4.233533 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226048 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760037 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217350 5.715419 10.201494 6.704823 27 C 4.868682 7.214054 6.515480 10.418053 7.307862 28 C 6.128996 8.515351 7.874787 11.750000 8.692423 29 C 6.577151 8.977099 8.523773 12.808450 9.494578 30 C 5.864869 8.202113 7.933820 12.641159 9.044730 31 C 4.514116 6.830393 6.574637 11.406108 7.713063 32 H 6.760676 7.930236 7.035202 8.807423 7.110751 33 H 5.676590 7.563488 7.156861 11.195664 8.010049 34 H 2.411573 4.130465 3.107317 7.020440 3.705660 35 H 2.121070 4.272563 4.332322 9.781019 5.694211 36 H 3.491382 1.081063 2.215569 6.611673 2.942314 37 H 4.824475 2.746860 2.727994 4.584370 2.163250 38 H 6.862318 5.077538 4.648187 2.673236 3.408985 39 H 6.175241 5.882385 4.631241 2.673441 3.409786 40 H 3.767088 4.026930 2.681443 4.593204 2.153046 41 H 4.889042 7.109841 6.235670 9.645631 6.838939 42 H 7.644929 10.048614 9.603722 13.823508 10.567167 43 H 6.510232 8.766097 8.639195 13.541786 9.826113 44 H 3.358543 5.079310 4.952746 9.799778 6.063228 45 H 2.559666 3.873059 3.486731 8.044827 4.416084 46 H 2.756278 4.797539 4.168464 8.517334 5.049760 47 H 2.702842 4.532557 4.420772 9.432612 5.596548 48 H 3.435154 5.726779 5.396695 10.188785 6.502495 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967764 8.999358 8.948746 7.848944 6.649156 27 C 8.626421 9.519908 9.267741 8.056519 6.988386 28 C 10.012717 10.904182 10.626537 9.394496 8.353490 29 C 10.779942 11.772550 11.621582 10.443288 9.318874 30 C 10.267474 11.363475 11.376515 10.290886 9.073306 31 C 8.911977 10.034654 10.110561 9.076328 7.823782 32 H 7.870859 8.303496 8.027259 7.276848 6.788468 33 H 9.013818 9.972195 10.032667 9.142545 8.093450 34 H 5.029120 5.919990 5.767524 4.660861 3.470303 35 H 6.798029 8.064152 8.383623 7.524474 6.151316 36 H 2.940062 4.261568 5.278895 5.290532 4.290620 37 H 1.085424 2.135492 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173523 8.950673 8.566805 7.304537 6.340142 42 H 11.858491 12.838627 12.658133 11.460016 10.359170 43 H 11.003517 12.152401 12.248222 11.207615 9.956455 44 H 7.008778 8.164232 8.485005 7.726909 6.498083 45 H 5.334794 6.432249 6.740321 6.042837 4.862285 46 H 6.414290 7.393188 7.255123 6.088674 4.861377 47 H 6.810861 7.960168 8.092013 7.109742 5.797931 48 H 7.817833 8.910152 8.888500 7.764009 6.487893 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505330 5.409727 6.183911 6.968733 7.043672 33 H 3.030648 3.512051 3.879341 3.860332 3.416329 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048220 5.009260 5.062526 4.102168 36 H 7.271777 8.289729 9.586771 10.019103 9.199825 37 H 8.272280 9.073003 10.446421 11.099596 10.462164 38 H 9.974980 10.538959 11.924236 12.763903 12.310538 39 H 8.074730 8.095884 9.377882 10.519127 10.509566 40 H 5.839945 6.066689 7.409605 8.421500 8.264738 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084902 44 H 2.740052 3.978429 4.908928 4.961400 4.031807 45 H 3.453184 4.464928 5.683821 6.108722 5.414066 46 H 3.329984 3.685393 4.785845 5.490951 5.257436 47 H 4.009111 4.748889 5.679450 6.002242 5.433258 48 H 2.665061 3.207685 3.966850 4.283285 3.885555 31 32 33 34 35 31 C 0.000000 32 H 6.361014 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989114 4.939215 0.000000 35 H 2.822376 7.099865 4.712160 3.477651 0.000000 36 H 7.829598 8.735611 8.487397 5.170400 5.219458 37 H 9.082738 8.330958 9.187329 5.557963 6.815588 38 H 10.966906 9.052507 10.808176 6.942233 8.936793 39 H 9.373910 7.330026 9.424395 4.961393 8.060585 40 H 7.073551 6.440737 7.518499 2.702728 5.604246 41 H 3.371261 5.056090 4.098326 3.176402 4.531534 42 H 3.392062 7.725390 4.622335 6.934254 6.071687 43 H 2.137792 7.847899 3.938395 6.552723 4.573022 44 H 2.798016 5.163448 2.683100 3.642086 2.564059 45 H 4.096692 4.614382 3.792531 2.553044 3.056112 46 H 4.259933 7.311399 6.160061 2.614721 3.063811 47 H 4.433113 8.530623 6.745527 3.861263 2.517166 48 H 3.079325 7.764587 5.621790 3.716572 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324837 0.000000 38 H 4.726918 2.462429 0.000000 39 H 6.304295 4.964000 4.308053 0.000000 40 H 4.757459 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731401 9.990732 7.242105 5.376606 42 H 11.087237 12.184117 13.834470 11.493601 9.442161 43 H 9.715365 11.115028 13.068777 11.478046 9.187936 44 H 5.965143 7.011308 8.965134 8.253643 6.074886 45 H 4.771753 5.428808 7.244251 6.627686 4.575758 46 H 5.813790 6.860502 8.424266 6.308080 3.967241 47 H 5.432607 7.011639 8.900187 7.514969 5.116671 48 H 6.732033 8.111480 9.907130 8.017540 5.634213 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958047 4.510631 0.000000 45 H 4.539423 7.164357 6.068056 1.773115 0.000000 46 H 3.523762 6.454819 6.092443 4.758599 4.400916 47 H 4.916917 6.925439 6.014079 4.910577 4.845283 48 H 3.563207 5.188122 4.585721 4.419880 4.745973 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326837 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431887372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887801252 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000013 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 594. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 2725 2708. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 594. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2198 1152. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000209 -0.000003027 -0.000001885 2 9 -0.000000420 -0.000001668 -0.000000951 3 9 0.000002179 0.000002580 0.000001238 4 8 0.000000636 0.000000742 0.000000276 5 7 -0.000002012 0.000000953 0.000000648 6 7 -0.000002077 0.000001357 0.000001336 7 7 -0.000003013 0.000002156 0.000001685 8 7 0.000000343 -0.000000871 -0.000000599 9 7 0.000000125 0.000002059 0.000001247 10 6 -0.000002753 0.000002203 0.000002104 11 6 -0.000002464 0.000001139 0.000001153 12 6 -0.000001495 -0.000000509 -0.000000058 13 6 0.000000220 -0.000000118 -0.000000187 14 6 0.000000748 -0.000001348 -0.000000922 15 6 0.000002320 -0.000001092 -0.000001058 16 6 0.000000367 -0.000001661 -0.000001125 17 6 -0.000000386 -0.000002490 -0.000001607 18 6 0.000000083 -0.000001411 -0.000000836 19 6 0.000000159 0.000001460 0.000000933 20 6 0.000000037 -0.000000640 -0.000000367 21 6 -0.000000686 -0.000000988 -0.000000614 22 6 -0.000000512 -0.000000382 -0.000000133 23 6 -0.000000024 0.000000804 0.000000495 24 6 0.000000779 0.000001138 0.000000589 25 6 0.000000787 0.000000407 0.000000167 26 6 0.000000444 0.000000178 0.000000022 27 6 0.000001249 0.000001233 0.000000523 28 6 0.000001336 0.000001536 0.000000877 29 6 0.000001153 0.000000829 0.000000265 30 6 0.000000496 -0.000000280 -0.000000263 31 6 0.000000012 -0.000000577 -0.000000286 32 1 -0.000002975 0.000003098 0.000002455 33 1 -0.000002267 0.000000665 0.000000876 34 1 0.000000582 0.000000377 0.000000305 35 1 0.000000331 -0.000001983 -0.000001351 36 1 -0.000000654 -0.000003138 -0.000001833 37 1 -0.000001298 -0.000001819 -0.000000949 38 1 -0.000001214 -0.000000607 -0.000000197 39 1 0.000001385 0.000001961 0.000001026 40 1 0.000001330 0.000000725 0.000000223 41 1 0.000001435 0.000001834 0.000000902 42 1 0.000001345 0.000001084 0.000000471 43 1 0.000000124 -0.000000871 -0.000000577 44 1 -0.000001868 -0.000001019 -0.000000419 45 1 -0.000001720 -0.000000576 -0.000000069 46 1 0.000002715 -0.000000455 -0.000000747 47 1 0.000002725 -0.000001986 -0.000001710 48 1 0.000002602 -0.000001002 -0.000001075 ------------------------------------------------------------------- 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 0.000000178 RMS 0.000000042 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= 2.32D-11 DEPred=-7.84D-12 R=-2.96D+00 Trust test=-2.96D+00 RLast= 6.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00232 0.00294 0.00340 0.00476 0.00696 Eigenvalues --- 0.00876 0.00967 0.01494 0.01604 0.01656 Eigenvalues --- 0.01811 0.01901 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 0.02233 Eigenvalues --- 0.02239 0.02242 0.02290 0.02299 0.02441 Eigenvalues --- 0.02491 0.02594 0.03175 0.03546 0.04690 Eigenvalues --- 0.04803 0.04899 0.05276 0.05496 0.05560 Eigenvalues --- 0.05635 0.06063 0.06438 0.06734 0.07223 Eigenvalues --- 0.07330 0.08488 0.08500 0.09363 0.12803 Eigenvalues --- 0.15149 0.15711 0.15773 0.15914 0.15986 Eigenvalues --- 0.15998 0.16001 0.16003 0.16007 0.16014 Eigenvalues --- 0.16028 0.16110 0.16154 0.17024 0.18602 Eigenvalues --- 0.19310 0.20604 0.21228 0.22015 0.22176 Eigenvalues --- 0.22731 0.22957 0.23438 0.23717 0.23977 Eigenvalues --- 0.24332 0.24714 0.24954 0.24977 0.25062 Eigenvalues --- 0.25181 0.25438 0.25807 0.25918 0.27317 Eigenvalues --- 0.28132 0.29602 0.29959 0.30200 0.30662 Eigenvalues --- 0.31928 0.33652 0.34394 0.34469 0.34592 Eigenvalues --- 0.34622 0.34862 0.34888 0.35009 0.35292 Eigenvalues --- 0.35363 0.35392 0.35421 0.35431 0.35459 Eigenvalues --- 0.35657 0.35915 0.36066 0.36681 0.37147 Eigenvalues --- 0.40932 0.41430 0.42282 0.42309 0.42806 Eigenvalues --- 0.43090 0.43759 0.45377 0.46256 0.46520 Eigenvalues --- 0.46833 0.46991 0.47167 0.47395 0.47801 Eigenvalues --- 0.47961 0.48406 0.49545 0.51924 0.52310 Eigenvalues --- 0.53132 0.54263 0.54834 0.56174 0.59485 Eigenvalues --- 0.63926 0.67533 1.25853 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-2.54771215D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32182376D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 -0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 -0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 -0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 -0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 -0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 -0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09593 0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55339 0.00000 0.00000 0.00001 0.00001 -1.55337 D15 2.59039 0.00000 0.00000 0.00002 0.00002 2.59041 D16 0.54156 0.00000 0.00000 0.00002 0.00002 0.54158 D17 1.48098 0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65842 0.00000 0.00000 0.00002 0.00002 -0.65840 D19 -2.70725 0.00000 0.00000 0.00002 0.00002 -2.70723 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00001 0.00001 0.94595 D31 3.06814 0.00000 0.00000 0.00001 0.00001 3.06815 D32 -1.10195 -0.00000 0.00000 0.00001 0.00001 -1.10194 D33 3.06660 0.00000 0.00000 0.00001 0.00001 3.06661 D34 -1.09438 0.00000 0.00000 0.00001 0.00001 -1.09437 D35 1.01871 -0.00000 0.00000 0.00001 0.00001 1.01872 D36 -1.11842 -0.00000 0.00000 0.00001 0.00001 -1.11841 D37 1.00379 0.00000 0.00000 0.00001 0.00001 1.00380 D38 3.11688 -0.00000 0.00000 0.00001 0.00001 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 -0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28468 D75 -0.29983 -0.00000 0.00000 -0.00002 -0.00002 -0.29985 D76 2.84391 -0.00000 0.00000 -0.00002 -0.00002 2.84389 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 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 0.000020 0.000004 NO Predicted change in Energy=-8.601765D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995281 7.984997 6.707001 2 9 0 -2.013256 10.796951 2.824106 3 9 0 2.465010 9.474916 0.055342 4 8 0 1.049351 8.394185 4.508636 5 7 0 1.082626 11.161261 5.094712 6 7 0 2.109828 10.877153 5.921972 7 7 0 2.698281 12.493234 4.451688 8 7 0 -0.529509 7.361451 6.476906 9 7 0 3.814718 4.262526 11.911968 10 6 0 3.050877 11.702733 5.498300 11 6 0 1.451395 12.117214 4.223886 12 6 0 -0.144339 10.404384 5.144986 13 6 0 -0.083826 9.167760 4.205479 14 6 0 -1.387558 8.322382 4.373125 15 6 0 -1.376789 7.100103 3.447924 16 6 0 -1.519749 7.874606 5.800606 17 6 0 -2.201344 7.297040 8.062451 18 6 0 -0.888212 7.035641 7.764945 19 6 0 3.015735 4.734954 11.210632 20 6 0 0.111599 6.450095 8.664308 21 6 0 -0.089909 6.416699 10.052586 22 6 0 0.857143 5.851898 10.892022 23 6 0 2.034201 5.314797 10.349164 24 6 0 2.251413 5.349795 8.964340 25 6 0 1.294767 5.913913 8.134130 26 6 0 0.063576 9.644275 2.769434 27 6 0 1.204425 9.322829 2.034227 28 6 0 1.351662 9.799487 0.739534 29 6 0 0.395586 10.598722 0.128779 30 6 0 -0.747995 10.925730 0.851696 31 6 0 -0.893003 10.448032 2.145214 32 1 0 4.024823 11.739416 5.967461 33 1 0 0.788521 12.504032 3.463094 34 1 0 0.848974 7.941033 5.352921 35 1 0 -2.242247 8.957261 4.125855 36 1 0 -2.739488 7.104884 8.980152 37 1 0 -0.985580 6.851402 10.484967 38 1 0 0.697390 5.831419 11.965106 39 1 0 3.163160 4.933114 8.548625 40 1 0 1.454050 5.936096 7.061424 41 1 0 1.973109 8.705236 2.482058 42 1 0 0.544977 10.954417 -0.884947 43 1 0 -1.528243 11.547345 0.425291 44 1 0 -0.975347 11.056830 4.874952 45 1 0 -0.275454 10.079371 6.178279 46 1 0 -0.498773 6.482913 3.651685 47 1 0 -2.274099 6.495432 3.601926 48 1 0 -1.346553 7.413051 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893704 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621612 4.241520 4.796238 0.000000 5 N 5.414560 3.856534 5.490901 2.828658 0.000000 6 N 5.919711 5.157813 6.042331 3.047501 1.349156 7 N 7.604425 5.265451 5.337838 4.418644 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352930 9 N 9.344761 12.619557 13.021915 8.917801 10.076302 10 C 7.199899 5.798034 5.910346 3.991494 2.080886 11 C 6.558506 3.963115 5.038443 3.755485 1.344683 12 C 4.052307 3.005569 5.794574 2.422960 1.442510 13 C 4.016604 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900327 2.441730 3.831674 15 C 3.744882 3.802753 5.648784 2.947188 5.025300 16 C 1.735204 4.200381 7.172681 2.922229 4.251205 17 C 1.714895 6.302778 9.520073 4.939670 5.875724 18 C 2.541705 6.310710 8.753978 4.025337 5.294817 19 C 8.183995 11.505319 12.133055 7.885010 9.079582 20 C 3.979910 7.584071 9.423501 4.682785 5.989992 21 C 4.700392 8.668149 10.762211 5.995310 6.961769 22 C 6.075005 9.888579 11.538852 6.873702 7.864413 23 C 6.759513 10.151966 11.111028 6.675652 7.918075 24 C 6.290284 9.249940 9.820005 5.528703 7.079070 25 C 4.972987 7.936210 8.906010 4.399566 6.067762 26 C 5.254926 2.375896 3.627928 2.357818 2.957470 27 C 6.423562 3.626350 2.351210 2.647476 3.572287 28 C 7.602562 4.082040 1.346480 4.033906 4.571037 29 C 7.848728 3.620304 2.356024 4.946770 5.044696 30 C 6.926962 2.346885 3.614200 4.797123 4.627075 31 C 5.594285 1.355584 4.073177 3.684670 3.620958 32 H 7.995277 6.872214 6.520285 4.708734 3.122896 33 H 6.727687 3.342511 4.857873 4.248768 2.133473 34 H 4.075999 4.769018 5.747060 0.978935 3.239002 35 H 2.859139 2.265269 6.244622 3.361279 4.105007 36 H 2.450968 7.214962 10.599815 6.001004 6.794070 37 H 4.426846 8.678264 11.294533 6.499050 7.204667 38 H 6.776532 10.749976 12.579429 7.892439 8.703904 39 H 7.115614 9.692780 9.656667 5.724396 7.419432 40 H 4.911228 7.321542 7.913941 3.566890 5.595379 41 H 6.561539 4.514795 2.592937 2.248800 3.694723 42 H 8.887551 4.508484 2.599922 5.991654 6.007343 43 H 7.369017 2.559813 4.514188 5.767159 5.363692 44 H 4.107639 2.313172 6.129205 3.365007 2.072306 45 H 3.473242 3.845173 6.735418 2.717106 2.046701 46 H 4.221821 4.646447 5.538029 2.604615 5.144910 47 H 3.518579 4.379054 6.626820 3.933537 5.938517 48 H 4.646180 3.474807 4.927622 3.338423 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431051 6.391817 0.000000 9 N 9.085152 11.164531 7.616793 0.000000 10 C 1.321610 1.358165 5.711703 9.852678 0.000000 11 C 2.203357 1.322123 5.622931 11.242243 2.086688 12 C 2.430738 3.595058 3.343920 9.959347 3.466979 13 C 3.268102 4.342754 2.936114 9.932267 4.233655 14 C 4.599727 5.839200 2.466886 10.018994 5.691440 15 C 5.704694 6.833711 3.156092 10.326840 6.707643 16 C 4.712096 6.398677 1.304333 8.879887 5.969636 17 C 5.998755 8.002772 2.305024 7.760158 7.319209 18 C 5.209800 7.322972 1.376178 6.856057 6.514280 19 C 8.155808 10.294416 6.471120 1.163372 9.010101 20 C 5.577829 7.807472 2.454856 5.389419 6.800968 21 C 6.465019 8.721716 3.724419 4.831549 7.651681 22 C 7.178008 9.432657 4.867731 3.509080 8.254512 23 C 7.109540 9.314031 5.075016 2.592271 8.085187 24 C 6.310922 8.461231 4.238822 3.509214 7.280961 25 C 5.494700 7.669269 2.858276 4.832110 6.598633 26 C 3.955457 4.229447 4.394130 11.252565 4.539595 27 C 4.283719 4.257604 5.156639 11.401318 4.590548 28 C 5.347321 4.780140 6.511548 12.710148 5.399585 29 C 6.047912 5.251583 7.185710 13.808742 6.091072 30 C 5.820413 5.224349 6.662943 13.694752 6.051949 31 C 4.844073 4.732863 5.331291 12.482492 5.326504 32 H 2.100660 2.150703 6.337827 9.554328 1.081679 33 H 3.230893 2.150493 6.104621 12.184570 3.146808 34 H 3.245670 4.995466 1.870688 8.083820 4.361180 35 H 5.084544 6.084249 3.317759 10.924785 6.118691 36 H 6.862823 8.894415 3.349041 7.722186 8.172627 37 H 6.827090 9.044421 4.066043 5.637505 8.043336 38 H 7.998368 10.238886 5.828089 3.490270 9.046039 39 H 6.583344 8.611412 4.881049 3.490887 7.425957 40 H 5.112968 7.166232 2.511534 5.648129 6.184441 41 H 4.070494 4.330616 4.901802 10.585480 4.386830 42 H 6.984904 5.956874 8.262009 14.806540 6.898213 43 H 6.625574 5.913551 7.425714 14.613677 6.835781 44 H 3.262950 3.967109 4.052266 10.891597 4.125074 45 H 2.528185 4.201303 2.746054 9.134571 3.763263 46 H 5.591812 6.854569 2.958826 9.579593 6.576969 47 H 6.618227 7.837110 3.472621 10.541174 7.685544 48 H 6.028577 6.809861 4.157300 11.270440 6.879822 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953195 2.505703 1.501892 2.481009 17 C 7.163180 4.732700 4.781182 3.914677 4.691752 18 C 6.620819 4.331969 4.226436 3.661897 4.345059 19 C 10.283946 8.883724 8.850379 8.888763 9.227558 20 C 7.323158 5.299767 5.225424 4.916013 5.463376 21 C 8.297303 6.323696 6.461968 6.129584 6.763481 22 C 9.169043 7.399764 7.522647 7.323795 7.871662 23 C 9.172327 7.598250 7.554881 7.514455 7.902486 24 C 8.301199 6.773179 6.532760 6.569447 6.830687 25 C 7.334541 5.583040 5.284159 5.209678 5.523114 26 C 3.186989 2.502847 1.520204 2.534762 3.001302 27 C 3.558678 3.558897 2.529422 3.631764 3.688050 28 C 4.185990 4.691687 3.804271 4.784156 4.697499 29 C 4.493378 5.048922 4.347064 5.135737 5.137934 30 C 4.198644 4.366754 3.844404 4.425712 4.665963 31 C 3.550105 3.092093 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157421 6.596355 7.553060 33 H 1.080664 2.847369 3.527440 4.801007 5.821619 34 H 4.367850 2.664208 1.921353 2.471336 3.047983 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081399 5.685947 5.839991 4.953252 5.697589 37 H 8.536320 6.468908 6.753565 6.299205 7.052296 38 H 10.000312 8.254365 8.482528 8.257728 8.857436 39 H 8.558318 7.242866 6.880266 7.044925 7.164086 40 H 6.801312 5.117927 4.578770 4.582144 4.735604 41 H 3.866231 3.802877 2.723067 3.875151 3.838121 42 H 5.317317 6.094078 5.431388 6.189477 6.109230 43 H 4.861308 5.049463 4.694528 5.099567 5.379332 44 H 2.727156 1.090495 2.193534 2.810508 4.225312 45 H 3.309752 1.091109 2.181672 2.753610 4.188534 46 H 5.989651 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233532 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590448 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032128 2.500736 3.716767 1.403224 22 C 5.971891 4.410131 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451131 2.424764 25 C 4.148633 3.760448 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201495 6.704822 27 C 4.868684 7.214053 6.515480 10.418054 7.307862 28 C 6.128998 8.515351 7.874787 11.750001 8.692424 29 C 6.577152 8.977098 8.523773 12.808450 9.494578 30 C 5.864867 8.202109 7.933818 12.641160 9.044729 31 C 4.514114 6.830388 6.574634 11.406108 7.713062 32 H 6.760686 7.930249 7.035223 8.807474 7.110782 33 H 5.676588 7.563474 7.156861 11.195687 8.010057 34 H 2.411573 4.130463 3.107316 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824471 2.746864 2.727993 4.584371 2.163250 38 H 6.862316 5.077541 4.648186 2.673236 3.408985 39 H 6.175243 5.882382 4.631241 2.673440 3.409785 40 H 3.767089 4.026926 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235672 9.645632 6.838940 42 H 7.644929 10.048612 9.603721 13.823508 10.567167 43 H 6.510230 8.766092 8.639192 13.541787 9.826111 44 H 3.358535 5.079295 4.952738 9.799780 6.063224 45 H 2.559667 3.873051 3.486728 8.044830 4.416084 46 H 2.756277 4.797542 4.168463 8.517324 5.049755 47 H 2.702843 4.532566 4.420773 9.432604 5.596546 48 H 3.435154 5.726782 5.396694 10.188777 6.502491 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967755 8.999350 8.948746 7.848953 6.649165 27 C 8.626412 9.519900 9.267741 8.056529 6.988397 28 C 10.012708 10.904174 10.626537 9.394506 8.353500 29 C 10.779933 11.772542 11.621583 10.443298 9.318884 30 C 10.267464 11.363467 11.376515 10.290894 9.073314 31 C 8.911967 10.034645 10.110560 9.076335 7.823790 32 H 7.870870 8.303515 8.027305 7.276917 6.788531 33 H 9.013805 9.972189 10.032686 9.142586 8.093487 34 H 5.029111 5.919982 5.767523 4.660869 3.470313 35 H 6.798027 8.064150 8.383623 7.524476 6.151318 36 H 2.940065 4.261569 5.278893 5.290527 4.290615 37 H 1.085424 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150504 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173515 8.950665 8.566806 7.304548 6.340154 42 H 11.858482 12.838619 12.658134 11.460025 10.359180 43 H 11.003507 12.152392 12.248221 11.207622 9.956463 44 H 7.008760 8.164219 8.485006 7.726922 6.498097 45 H 5.334778 6.432237 6.740323 6.042854 4.862303 46 H 6.414289 7.393184 7.255115 6.088661 4.861364 47 H 6.810867 7.960170 8.092007 7.109728 5.797917 48 H 7.817831 8.910149 8.888493 7.763999 6.487884 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505313 5.409701 6.183877 6.968698 7.043644 33 H 3.030663 3.512077 3.879364 3.860344 3.416330 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102167 36 H 7.271774 8.289728 9.586770 10.019101 9.199821 37 H 8.272263 9.072987 10.446405 11.099579 10.462147 38 H 9.974968 10.538946 11.924223 12.763890 12.310525 39 H 8.074745 8.095902 9.377900 10.519143 10.509581 40 H 5.839964 6.066711 7.409626 8.421519 8.264754 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740052 3.978428 4.908927 4.961399 4.031807 45 H 3.453183 4.464926 5.683818 6.108720 5.414065 46 H 3.329987 3.685400 4.785853 5.490958 5.257440 47 H 4.009112 4.748893 5.679456 6.002246 5.433259 48 H 2.665062 3.207689 3.966855 4.283290 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360995 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989127 4.939237 0.000000 35 H 2.822374 7.099864 4.712153 3.477652 0.000000 36 H 7.829593 8.735622 8.487377 5.170398 5.219459 37 H 9.082720 8.330948 9.187294 5.557948 6.815583 38 H 10.966893 9.052513 10.808158 6.942222 8.936790 39 H 9.373924 7.330118 9.424454 4.961407 8.060589 40 H 7.073567 6.440819 7.518556 2.702752 5.604250 41 H 3.371261 5.056066 4.098357 3.176403 4.531536 42 H 3.392062 7.725351 4.622345 6.934255 6.071687 43 H 2.137792 7.847871 3.938387 6.552724 4.573020 44 H 2.798015 5.163449 2.683089 3.642087 2.564054 45 H 4.096693 4.614388 3.792526 2.553046 3.056117 46 H 4.259935 7.311400 6.160078 2.614717 3.063811 47 H 4.433113 8.530624 6.745531 3.861261 2.517165 48 H 3.079326 7.764578 5.621800 3.716568 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324848 0.000000 38 H 4.726922 2.462430 0.000000 39 H 6.304288 4.964000 4.308053 0.000000 40 H 4.757451 4.302352 4.962821 2.477660 0.000000 41 H 8.185043 8.731386 9.990720 7.242124 5.376630 42 H 11.087235 12.184100 13.834457 11.493618 9.442180 43 H 9.715360 11.115011 13.068764 11.478061 9.187951 44 H 5.965127 7.011277 8.965113 8.253667 6.074911 45 H 4.771743 5.428778 7.244232 6.627712 4.575790 46 H 5.813795 6.860504 8.424264 6.308063 3.967222 47 H 5.432617 7.011651 8.900193 7.514949 5.116647 48 H 6.732038 8.111480 9.907128 8.017528 5.634201 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958046 4.510631 0.000000 45 H 4.539419 7.164354 6.068056 1.773115 0.000000 46 H 3.523769 6.454827 6.092446 4.758595 4.400916 47 H 4.916922 6.925444 6.014079 4.910572 4.845287 48 H 3.563210 5.188128 4.585724 4.419877 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431989512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887903197 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000012 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3570 1028. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2354 79. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000253 -0.000003009 -0.000001864 2 9 -0.000000531 -0.000001608 -0.000000968 3 9 0.000002119 0.000002575 0.000001280 4 8 0.000000650 0.000000747 0.000000380 5 7 -0.000002076 0.000000649 0.000000846 6 7 -0.000002331 0.000001528 0.000001263 7 7 -0.000002754 0.000002226 0.000001832 8 7 0.000000404 -0.000000844 -0.000000696 9 7 0.000000187 0.000002026 0.000001309 10 6 -0.000002746 0.000002266 0.000001920 11 6 -0.000002419 0.000001015 0.000001123 12 6 -0.000001375 -0.000000304 0.000000018 13 6 0.000000021 -0.000000167 -0.000000132 14 6 0.000000788 -0.000001270 -0.000000976 15 6 0.000002278 -0.000001201 -0.000001144 16 6 0.000000454 -0.000001692 -0.000001049 17 6 -0.000000356 -0.000002550 -0.000001531 18 6 0.000000033 -0.000001361 -0.000000884 19 6 -0.000000095 0.000001604 0.000000721 20 6 0.000000032 -0.000000638 -0.000000478 21 6 -0.000000669 -0.000001057 -0.000000438 22 6 -0.000000581 -0.000000375 -0.000000142 23 6 0.000000228 0.000000685 0.000000512 24 6 0.000000801 0.000001141 0.000000745 25 6 0.000000828 0.000000444 0.000000151 26 6 0.000000540 0.000000121 0.000000011 27 6 0.000001129 0.000001214 0.000000638 28 6 0.000001453 0.000001558 0.000000701 29 6 0.000001117 0.000000802 0.000000328 30 6 0.000000411 -0.000000269 -0.000000202 31 6 0.000000181 -0.000000562 -0.000000429 32 1 -0.000003012 0.000003082 0.000002452 33 1 -0.000002319 0.000000689 0.000000783 34 1 0.000000562 0.000000473 0.000000166 35 1 0.000000359 -0.000002019 -0.000001317 36 1 -0.000000723 -0.000003117 -0.000001864 37 1 -0.000001306 -0.000001860 -0.000000947 38 1 -0.000001243 -0.000000623 -0.000000211 39 1 0.000001379 0.000002009 0.000001004 40 1 0.000001352 0.000000741 0.000000235 41 1 0.000001463 0.000001815 0.000000914 42 1 0.000001355 0.000001081 0.000000457 43 1 0.000000147 -0.000000872 -0.000000576 44 1 -0.000001837 -0.000001040 -0.000000309 45 1 -0.000001705 -0.000000641 -0.000000138 46 1 0.000002721 -0.000000450 -0.000000737 47 1 0.000002738 -0.000001957 -0.000001695 48 1 0.000002600 -0.000001002 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003117 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 0.000000262 RMS 0.000000040 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 87 DE= 1.32D-11 DEPred=-8.60D-12 R=-1.53D+00 Trust test=-1.53D+00 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00209 0.00281 0.00324 0.00443 0.00785 Eigenvalues --- 0.00870 0.00966 0.01488 0.01606 0.01656 Eigenvalues --- 0.01811 0.01901 0.02046 0.02065 0.02125 Eigenvalues --- 0.02137 0.02157 0.02171 0.02182 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02233 Eigenvalues --- 0.02238 0.02242 0.02290 0.02299 0.02444 Eigenvalues --- 0.02490 0.02574 0.03177 0.03545 0.04687 Eigenvalues --- 0.04804 0.04897 0.05280 0.05516 0.05568 Eigenvalues --- 0.05636 0.06073 0.06403 0.06755 0.07255 Eigenvalues --- 0.07373 0.08478 0.08516 0.09374 0.12817 Eigenvalues --- 0.15290 0.15732 0.15793 0.15918 0.15987 Eigenvalues --- 0.15998 0.16001 0.16004 0.16008 0.16017 Eigenvalues --- 0.16031 0.16106 0.16169 0.17075 0.18619 Eigenvalues --- 0.19383 0.20568 0.21280 0.22018 0.22137 Eigenvalues --- 0.22673 0.22959 0.23460 0.23709 0.23990 Eigenvalues --- 0.24323 0.24717 0.24952 0.24977 0.25059 Eigenvalues --- 0.25186 0.25424 0.25804 0.25925 0.27402 Eigenvalues --- 0.28232 0.29622 0.30000 0.30205 0.30673 Eigenvalues --- 0.31946 0.33649 0.34396 0.34470 0.34594 Eigenvalues --- 0.34610 0.34866 0.34895 0.35014 0.35294 Eigenvalues --- 0.35363 0.35392 0.35429 0.35432 0.35459 Eigenvalues --- 0.35658 0.35914 0.36074 0.36687 0.37150 Eigenvalues --- 0.40726 0.41424 0.42295 0.42414 0.42873 Eigenvalues --- 0.43058 0.43820 0.45377 0.46365 0.46575 Eigenvalues --- 0.46837 0.47049 0.47167 0.47446 0.47806 Eigenvalues --- 0.47971 0.48469 0.49548 0.51937 0.52362 Eigenvalues --- 0.53184 0.54286 0.54792 0.56171 0.59515 Eigenvalues --- 0.64093 0.67594 1.25814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-3.46774960D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09475272D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 -0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 -0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 -0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 -0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 -0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11266 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 -0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 -0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00001 -0.00001 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 -0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09593 0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55337 -0.00000 0.00000 -0.00002 -0.00002 -1.55340 D15 2.59041 -0.00000 0.00000 -0.00003 -0.00003 2.59038 D16 0.54158 -0.00000 0.00000 -0.00003 -0.00003 0.54155 D17 1.48100 -0.00000 0.00000 -0.00002 -0.00002 1.48098 D18 -0.65840 -0.00000 0.00000 -0.00003 -0.00003 -0.65843 D19 -2.70723 -0.00000 0.00000 -0.00003 -0.00003 -2.70726 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00001 0.00001 3.13458 D28 0.01492 0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00001 -0.00001 0.94593 D31 3.06815 -0.00000 0.00000 -0.00001 -0.00001 3.06814 D32 -1.10194 -0.00000 0.00000 -0.00001 -0.00001 -1.10195 D33 3.06661 -0.00000 0.00000 -0.00001 -0.00001 3.06660 D34 -1.09437 -0.00000 0.00000 -0.00001 -0.00001 -1.09438 D35 1.01872 0.00000 0.00000 -0.00001 -0.00001 1.01871 D36 -1.11841 -0.00000 0.00000 -0.00001 -0.00001 -1.11842 D37 1.00380 -0.00000 0.00000 -0.00001 -0.00001 1.00379 D38 3.11689 0.00000 0.00000 -0.00001 -0.00001 3.11688 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00001 0.00001 -0.03433 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00001 0.00001 2.04067 D51 -1.06194 -0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00001 0.00001 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00002 0.00002 2.33834 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00002 0.00002 -1.81009 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00002 0.00002 0.27575 D68 -2.86785 -0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 -0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00003 0.00003 2.85480 D74 -0.28468 0.00000 0.00000 0.00003 0.00003 -0.28465 D75 -0.29985 0.00000 0.00000 0.00003 0.00003 -0.29982 D76 2.84389 0.00000 0.00000 0.00003 0.00003 2.84392 D77 3.13309 -0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02811 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03254 D103 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.640233D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995288 7.984984 6.706997 2 9 0 -2.013256 10.796967 2.824110 3 9 0 2.464985 9.474892 0.055324 4 8 0 1.049347 8.394189 4.508631 5 7 0 1.082639 11.161252 5.094718 6 7 0 2.109822 10.877146 5.922003 7 7 0 2.698323 12.493192 4.451701 8 7 0 -0.529508 7.361462 6.476907 9 7 0 3.814728 4.262555 11.911973 10 6 0 3.050889 11.702705 5.498334 11 6 0 1.451437 12.117184 4.223881 12 6 0 -0.144336 10.404389 5.144985 13 6 0 -0.083831 9.167766 4.205477 14 6 0 -1.387562 8.322391 4.373126 15 6 0 -1.376801 7.100112 3.447922 16 6 0 -1.519751 7.874612 5.800606 17 6 0 -2.201349 7.297025 8.062445 18 6 0 -0.888213 7.035640 7.764943 19 6 0 3.015744 4.734978 11.210635 20 6 0 0.111600 6.450099 8.664307 21 6 0 -0.089929 6.416661 10.052581 22 6 0 0.857125 5.851866 10.892017 23 6 0 2.034208 5.314814 10.349166 24 6 0 2.251442 5.349855 8.964347 25 6 0 1.294793 5.913965 8.134135 26 6 0 0.063569 9.644278 2.769429 27 6 0 1.204410 9.322821 2.034217 28 6 0 1.351644 9.799474 0.739522 29 6 0 0.395570 10.598714 0.128770 30 6 0 -0.748004 10.925734 0.851693 31 6 0 -0.893008 10.448040 2.145212 32 1 0 4.024827 11.739384 5.967513 33 1 0 0.788583 12.503995 3.463069 34 1 0 0.848971 7.941041 5.352917 35 1 0 -2.242251 8.957273 4.125860 36 1 0 -2.739496 7.104861 8.980142 37 1 0 -0.985621 6.851324 10.484959 38 1 0 0.697354 5.831354 11.965099 39 1 0 3.163208 4.933211 8.548635 40 1 0 1.454093 5.936179 7.061432 41 1 0 1.973093 8.705224 2.482046 42 1 0 0.544958 10.954405 -0.884958 43 1 0 -1.528250 11.547353 0.425290 44 1 0 -0.975336 11.056846 4.874951 45 1 0 -0.275456 10.079375 6.178276 46 1 0 -0.498786 6.482921 3.651678 47 1 0 -2.274112 6.495443 3.601929 48 1 0 -1.346570 7.413062 2.401009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893716 0.000000 3 F 8.733794 5.428508 0.000000 4 O 4.621615 4.241520 4.796237 0.000000 5 N 5.414574 3.856544 5.490917 2.828646 0.000000 6 N 5.919709 5.157824 6.042382 3.047508 1.349156 7 N 7.604440 5.265474 5.337856 4.418618 2.190427 8 N 2.553779 5.229449 7.393936 2.726429 4.352915 9 N 9.344761 12.619556 13.021919 8.917802 10.076273 10 C 7.199901 5.798052 5.910397 3.991486 2.080886 11 C 6.558529 3.963134 5.038437 3.755456 1.344683 12 C 4.052325 3.005569 5.794580 2.422959 1.442509 13 C 4.016611 2.878394 4.880015 1.405139 2.474951 14 C 2.854046 2.985712 5.900321 2.441730 3.831673 15 C 3.744871 3.802756 5.648771 2.947191 5.025299 16 C 1.735204 4.200386 7.172676 2.922229 4.251201 17 C 1.714895 6.302787 9.520071 4.939675 5.875732 18 C 2.541705 6.310716 8.753976 4.025340 5.294812 19 C 8.183996 11.505319 12.133057 7.885011 9.079555 20 C 3.979910 7.584074 9.423501 4.682787 5.989978 21 C 4.700391 8.668164 10.762226 5.995327 6.961786 22 C 6.075004 9.888592 11.538866 6.873716 7.864421 23 C 6.759514 10.151967 11.111030 6.675653 7.918051 24 C 6.290286 9.249930 9.819990 5.528689 7.079016 25 C 4.972990 7.936200 8.905994 4.399549 6.067708 26 C 5.254931 2.375896 3.627928 2.357817 2.957479 27 C 6.423562 3.626350 2.351210 2.647476 3.572299 28 C 7.602562 4.082040 1.346480 4.033906 4.571054 29 C 7.848730 3.620304 2.356024 4.946770 5.044715 30 C 6.926968 2.346885 3.614200 4.797123 4.627092 31 C 5.594292 1.355584 4.073177 3.684670 3.620971 32 H 7.995272 6.872233 6.520353 4.708731 3.122896 33 H 6.727720 3.342531 4.857830 4.248730 2.133473 34 H 4.076001 4.769018 5.747059 0.978935 3.238985 35 H 2.859140 2.265275 6.244619 3.361279 4.105010 36 H 2.450966 7.214972 10.599813 6.001009 6.794082 37 H 4.426844 8.678292 11.294559 6.499079 7.204712 38 H 6.776530 10.749995 12.579452 7.892460 8.703929 39 H 7.115617 9.692760 9.656640 5.724369 7.419353 40 H 4.911233 7.321521 7.913907 3.566851 5.595295 41 H 6.561537 4.514795 2.592937 2.248799 3.694731 42 H 8.887552 4.508484 2.599922 5.991654 6.007363 43 H 7.369024 2.559814 4.514188 5.767159 5.363709 44 H 4.107668 2.313172 6.129208 3.365007 2.072308 45 H 3.473256 3.845168 6.735425 2.717107 2.046699 46 H 4.221811 4.646449 5.538013 2.604617 5.144905 47 H 3.518561 4.379059 6.626806 3.933538 5.938515 48 H 4.646170 3.474809 4.927609 3.338427 5.215941 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431029 6.391792 0.000000 9 N 9.085111 11.164470 7.616794 0.000000 10 C 1.321610 1.358164 5.711676 9.852616 0.000000 11 C 2.203357 1.322123 5.622913 11.242201 2.086688 12 C 2.430737 3.595059 3.343917 9.959339 3.466979 13 C 3.268112 4.342748 2.936113 9.932267 4.233658 14 C 4.599727 5.839197 2.466887 10.018997 5.691438 15 C 5.704700 6.833705 3.156098 10.326851 6.707644 16 C 4.712085 6.398670 1.304333 8.879888 5.969625 17 C 5.998745 8.002775 2.305024 7.760159 7.319200 18 C 5.209780 7.322956 1.376178 6.856057 6.514257 19 C 8.155767 10.294358 6.471121 1.163372 9.010041 20 C 5.577800 7.807442 2.454857 5.389419 6.800932 21 C 6.465022 8.721722 3.724423 4.831548 7.651678 22 C 7.178003 9.432650 4.867734 3.509079 8.254498 23 C 7.109502 9.313981 5.075017 2.592270 8.085132 24 C 6.310852 8.461143 4.238821 3.509214 7.280871 25 C 5.494630 7.669188 2.858273 4.832110 6.598548 26 C 3.955482 4.229454 4.394130 11.252566 4.539617 27 C 4.283757 4.257611 5.156636 11.401320 4.590581 28 C 5.347366 4.780161 6.511545 12.710150 5.399631 29 C 6.047953 5.251614 7.185708 13.808744 6.091119 30 C 5.820445 5.224381 6.662943 13.694753 6.051987 31 C 4.844096 4.732885 5.331292 12.482492 5.326531 32 H 2.100660 2.150703 6.337796 9.554251 1.081679 33 H 3.230893 2.150493 6.104608 12.184534 3.146807 34 H 3.245661 4.995435 1.870687 8.083822 4.361159 35 H 5.084544 6.084256 3.317759 10.924785 6.118694 36 H 6.862815 8.894424 3.349042 7.722188 8.172621 37 H 6.827120 9.044463 4.066050 5.637503 8.043366 38 H 7.998380 10.238901 5.828093 3.490269 9.046046 39 H 6.583249 8.611288 4.881046 3.490888 7.425834 40 H 5.112869 7.166116 2.511528 5.648129 6.184324 41 H 4.070534 4.330612 4.901798 10.585483 4.386859 42 H 6.984948 5.956910 8.262008 14.806542 6.898265 43 H 6.625602 5.913588 7.425715 14.613678 6.835819 44 H 3.262945 3.967116 4.052269 10.891592 4.125073 45 H 2.528174 4.201302 2.746047 9.134565 3.763256 46 H 5.591818 6.854553 2.958833 9.579608 6.576966 47 H 6.618228 7.837105 3.472625 10.541186 7.685543 48 H 6.028592 6.809861 4.157306 11.270453 6.879833 11 12 13 14 15 11 C 0.000000 12 C 2.515668 0.000000 13 C 3.325124 1.554211 0.000000 14 C 4.741587 2.544818 1.562844 0.000000 15 C 5.811372 3.913724 2.553596 1.532998 0.000000 16 C 5.414188 2.953198 2.505704 1.501892 2.481009 17 C 7.163193 4.732715 4.781188 3.914677 4.691745 18 C 6.620813 4.331975 4.226439 3.661898 4.345059 19 C 10.283907 8.883717 8.850379 8.888766 9.227568 20 C 7.323140 5.299768 5.225426 4.916014 5.463380 21 C 8.297319 6.323721 6.461985 6.129589 6.763480 22 C 9.169048 7.399782 7.522660 7.323801 7.871664 23 C 9.172293 7.598245 7.554882 7.514458 7.902495 24 C 8.301130 6.773153 6.532747 6.569447 6.830702 25 C 7.334476 5.583012 5.284144 5.209676 5.523128 26 C 3.186985 2.502849 1.520204 2.534760 3.001299 27 C 3.558667 3.558901 2.529422 3.631760 3.688042 28 C 4.185988 4.691693 3.804272 4.784152 4.697489 29 C 4.493388 5.048927 4.347065 5.135734 5.137926 30 C 4.198661 4.366757 3.844404 4.425711 4.665959 31 C 3.550116 3.092095 2.557061 3.118745 3.624877 32 H 3.131345 4.454288 5.157428 6.596353 7.553064 33 H 1.080664 2.847371 3.527421 4.801003 5.821604 34 H 4.367820 2.664203 1.921352 2.471336 3.047987 35 H 4.861890 2.744816 2.170121 1.093028 2.158159 36 H 8.081418 5.685964 5.839997 4.953252 5.697580 37 H 8.536370 6.468954 6.753594 6.299214 7.052291 38 H 10.000337 8.254396 8.482548 8.257735 8.857435 39 H 8.558219 7.242822 6.880243 7.044922 7.164106 40 H 6.801214 5.117875 4.578738 4.582139 4.735626 41 H 3.866210 3.802882 2.723067 3.875146 3.838111 42 H 5.317330 6.094083 5.431388 6.189474 6.109221 43 H 4.861331 5.049466 4.694528 5.099567 5.379330 44 H 2.727166 1.090495 2.193536 2.810516 4.225319 45 H 3.309755 1.091108 2.181671 2.753605 4.188532 46 H 5.989633 4.211118 2.772594 2.166578 1.092407 47 H 6.772777 4.711351 3.507551 2.172200 1.092936 48 H 5.768922 4.233533 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716916 3.032124 2.500737 3.716766 1.403224 22 C 5.971893 4.410128 3.771753 2.451243 2.424125 23 C 6.314474 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942899 3.760037 2.451130 2.424765 25 C 4.148632 3.760452 2.481929 3.717060 1.403020 26 C 3.850539 6.217351 5.715420 10.201495 6.704824 27 C 4.868681 7.214054 6.515481 10.418055 7.307863 28 C 6.128995 8.515351 7.874787 11.750002 8.692424 29 C 6.577150 8.977100 8.523774 12.808451 9.494579 30 C 5.864868 8.202114 7.933821 12.641160 9.044731 31 C 4.514116 6.830395 6.574638 11.406108 7.713064 32 H 6.760671 7.930231 7.035192 8.807399 7.110736 33 H 5.676590 7.563497 7.156862 11.195653 8.010046 34 H 2.411572 4.130466 3.107318 7.020441 3.705661 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215570 6.611674 2.942315 37 H 4.824477 2.746857 2.727994 4.584369 2.163250 38 H 6.862319 5.077537 4.648187 2.673236 3.408985 39 H 6.175241 5.882386 4.631241 2.673441 3.409786 40 H 3.767088 4.026933 2.681444 4.593204 2.153046 41 H 4.889041 7.109842 6.235671 9.645633 6.838940 42 H 7.644928 10.048614 9.603722 13.823509 10.567167 43 H 6.510232 8.766099 8.639196 13.541787 9.826113 44 H 3.358547 5.079318 4.952750 9.799776 6.063230 45 H 2.559665 3.873064 3.486733 8.044825 4.416085 46 H 2.756278 4.797536 4.168465 8.517338 5.049762 47 H 2.702841 4.532552 4.420770 9.432615 5.596548 48 H 3.435154 5.726776 5.396695 10.188789 6.502496 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967771 8.999364 8.948747 7.848940 6.649151 27 C 8.626427 9.519914 9.267743 8.056515 6.988381 28 C 10.012724 10.904188 10.626539 9.394493 8.353485 29 C 10.779949 11.772556 11.621584 10.443285 9.318870 30 C 10.267480 11.363480 11.376516 10.290882 9.073302 31 C 8.911983 10.034659 10.110561 9.076324 7.823778 32 H 7.870857 8.303490 8.027237 7.276812 6.788435 33 H 9.013828 9.972201 10.032658 9.142524 8.093430 34 H 5.029126 5.919996 5.767526 4.660858 3.470297 35 H 6.798031 8.064154 8.383624 7.524473 6.151315 36 H 2.940059 4.261566 5.278896 5.290535 4.290623 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395853 2.144907 1.084694 41 H 8.173530 8.950679 8.566808 7.304534 6.340137 42 H 11.858498 12.838633 12.658135 11.460012 10.359166 43 H 11.003522 12.152406 12.248223 11.207611 9.956451 44 H 7.008788 8.164240 8.485005 7.726901 6.498075 45 H 5.334804 6.432257 6.740320 6.042828 4.862274 46 H 6.414290 7.393188 7.255127 6.088681 4.861384 47 H 6.810857 7.960165 8.092015 7.109749 5.797938 48 H 7.817833 8.910153 8.888503 7.764014 6.487898 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397743 1.386510 32 H 5.505341 5.409745 6.183935 6.968756 7.043690 33 H 3.030638 3.512036 3.879328 3.860324 3.416328 34 H 3.192535 3.612399 4.998987 5.878819 5.632028 35 H 2.762007 4.048218 5.009258 5.062524 4.102168 36 H 7.271779 8.289730 9.586772 10.019103 9.199826 37 H 8.272290 9.073014 10.446432 11.099607 10.462175 38 H 9.974989 10.538969 11.924246 12.763912 12.310546 39 H 8.074722 8.095876 9.377874 10.519119 10.509559 40 H 5.839935 6.066677 7.409595 8.421490 8.264729 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383432 2.165392 1.084902 44 H 2.740053 3.978430 4.908930 4.961401 4.031808 45 H 3.453184 4.464930 5.683823 6.108724 5.414066 46 H 3.329983 3.685389 4.785840 5.490947 5.257434 47 H 4.009110 4.748885 5.679445 6.002238 5.433256 48 H 2.665060 3.207681 3.966845 4.283281 3.885553 31 32 33 34 35 31 C 0.000000 32 H 6.361026 0.000000 33 H 2.965037 4.162949 0.000000 34 H 4.428195 4.989108 4.939203 0.000000 35 H 2.822377 7.099866 4.712164 3.477651 0.000000 36 H 7.829600 8.735606 8.487408 5.170402 5.219458 37 H 9.082749 8.330968 9.187352 5.557973 6.815592 38 H 10.966914 9.052509 10.808190 6.942241 8.936795 39 H 9.373902 7.329977 9.424362 4.961385 8.060583 40 H 7.073541 6.440692 7.518466 2.702714 5.604244 41 H 3.371261 5.056107 4.098309 3.176402 4.531532 42 H 3.392062 7.725415 4.622329 6.934254 6.071686 43 H 2.137792 7.847916 3.938399 6.552723 4.573022 44 H 2.798016 5.163447 2.683107 3.642086 2.564063 45 H 4.096692 4.614378 3.792533 2.553043 3.056110 46 H 4.259932 7.311400 6.160051 2.614723 3.063811 47 H 4.433113 8.530624 6.745523 3.861264 2.517166 48 H 3.079325 7.764594 5.621783 3.716574 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324830 0.000000 38 H 4.726915 2.462428 0.000000 39 H 6.304298 4.963999 4.308053 0.000000 40 H 4.757463 4.302352 4.962821 2.477658 0.000000 41 H 8.185043 8.731412 9.990742 7.242096 5.376593 42 H 11.087237 12.184128 13.834480 11.493593 9.442152 43 H 9.715367 11.115039 13.068785 11.478039 9.187928 44 H 5.965152 7.011327 8.965146 8.253629 6.074870 45 H 4.771759 5.428828 7.244264 6.627670 4.575738 46 H 5.813787 6.860500 8.424265 6.308089 3.967251 47 H 5.432601 7.011631 8.900182 7.514980 5.116684 48 H 6.732030 8.111479 9.907130 8.017547 5.634220 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466470 5.958048 4.510631 0.000000 45 H 4.539425 7.164358 6.068056 1.773115 0.000000 46 H 3.523756 6.454815 6.092442 4.758601 4.400915 47 H 4.916912 6.925435 6.014078 4.910580 4.845282 48 H 3.563202 5.188118 4.585720 4.419882 4.745972 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326837 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431016314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7886930356 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000022 -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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2769 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2390 71. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000170 -0.000003061 -0.000001854 2 9 -0.000000371 -0.000001688 -0.000000967 3 9 0.000002244 0.000002574 0.000001192 4 8 0.000000675 0.000000736 0.000000149 5 7 -0.000002264 0.000000975 0.000000638 6 7 -0.000001889 0.000001385 0.000001304 7 7 -0.000002894 0.000002078 0.000001771 8 7 0.000000273 -0.000000831 -0.000000649 9 7 0.000000046 0.000002105 0.000001169 10 6 -0.000002724 0.000002273 0.000002078 11 6 -0.000002433 0.000001126 0.000001254 12 6 -0.000001543 -0.000000671 -0.000000132 13 6 0.000000271 -0.000000020 -0.000000235 14 6 0.000000737 -0.000001378 -0.000000875 15 6 0.000002334 -0.000001001 -0.000000970 16 6 0.000000368 -0.000001715 -0.000001182 17 6 -0.000000483 -0.000002433 -0.000001675 18 6 0.000000103 -0.000001456 -0.000000738 19 6 0.000000415 0.000001318 0.000001155 20 6 0.000000054 -0.000000650 -0.000000281 21 6 -0.000000748 -0.000000936 -0.000000746 22 6 -0.000000507 -0.000000380 -0.000000136 23 6 -0.000000147 0.000000854 0.000000510 24 6 0.000000772 0.000001149 0.000000458 25 6 0.000000753 0.000000413 0.000000144 26 6 0.000000402 0.000000176 0.000000069 27 6 0.000001345 0.000001230 0.000000453 28 6 0.000001190 0.000001550 0.000001022 29 6 0.000001199 0.000000835 0.000000216 30 6 0.000000570 -0.000000296 -0.000000302 31 6 -0.000000108 -0.000000549 -0.000000213 32 1 -0.000003013 0.000003112 0.000002421 33 1 -0.000002312 0.000000695 0.000000845 34 1 0.000000622 0.000000285 0.000000435 35 1 0.000000308 -0.000001958 -0.000001363 36 1 -0.000000593 -0.000003144 -0.000001831 37 1 -0.000001279 -0.000001810 -0.000000953 38 1 -0.000001203 -0.000000604 -0.000000167 39 1 0.000001400 0.000001937 0.000001035 40 1 0.000001317 0.000000725 0.000000215 41 1 0.000001427 0.000001836 0.000000903 42 1 0.000001333 0.000001083 0.000000492 43 1 0.000000109 -0.000000872 -0.000000574 44 1 -0.000001893 -0.000000987 -0.000000493 45 1 -0.000001721 -0.000000531 -0.000000029 46 1 0.000002716 -0.000000462 -0.000000753 47 1 0.000002712 -0.000002016 -0.000001723 48 1 0.000002604 -0.000001004 -0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003144 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 0.000000338 RMS 0.000000071 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 88 DE= 2.23D-11 DEPred=-1.64D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00232 0.00295 0.00337 0.00472 0.00695 Eigenvalues --- 0.00878 0.00968 0.01494 0.01606 0.01656 Eigenvalues --- 0.01811 0.01901 0.02046 0.02065 0.02125 Eigenvalues --- 0.02137 0.02158 0.02171 0.02181 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02233 Eigenvalues --- 0.02239 0.02242 0.02290 0.02301 0.02441 Eigenvalues --- 0.02492 0.02598 0.03177 0.03546 0.04690 Eigenvalues --- 0.04809 0.04902 0.05275 0.05502 0.05558 Eigenvalues --- 0.05635 0.06065 0.06450 0.06722 0.07226 Eigenvalues --- 0.07331 0.08478 0.08507 0.09364 0.12799 Eigenvalues --- 0.15037 0.15722 0.15772 0.15910 0.15986 Eigenvalues --- 0.15998 0.16001 0.16004 0.16008 0.16015 Eigenvalues --- 0.16029 0.16111 0.16149 0.16990 0.18597 Eigenvalues --- 0.19320 0.20600 0.21232 0.22015 0.22174 Eigenvalues --- 0.22728 0.22965 0.23437 0.23707 0.23980 Eigenvalues --- 0.24339 0.24715 0.24952 0.24977 0.25067 Eigenvalues --- 0.25183 0.25458 0.25808 0.25922 0.27403 Eigenvalues --- 0.28124 0.29605 0.29966 0.30217 0.30669 Eigenvalues --- 0.31948 0.33675 0.34394 0.34469 0.34590 Eigenvalues --- 0.34621 0.34865 0.34890 0.35009 0.35293 Eigenvalues --- 0.35363 0.35392 0.35421 0.35431 0.35458 Eigenvalues --- 0.35658 0.35916 0.36073 0.36695 0.37142 Eigenvalues --- 0.40871 0.41437 0.42258 0.42304 0.42776 Eigenvalues --- 0.43046 0.43738 0.45377 0.46295 0.46511 Eigenvalues --- 0.46822 0.46972 0.47172 0.47387 0.47817 Eigenvalues --- 0.47964 0.48370 0.49549 0.51960 0.52287 Eigenvalues --- 0.53157 0.54251 0.54860 0.56184 0.59478 Eigenvalues --- 0.63900 0.67556 1.25822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-7.75475723D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31967727D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 -0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11266 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 -0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89004 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 -0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 -0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08159 A81 2.08322 -0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00001 0.00001 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06149 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55340 0.00000 0.00000 0.00002 0.00002 -1.55337 D15 2.59038 0.00000 0.00000 0.00003 0.00003 2.59041 D16 0.54155 0.00000 0.00000 0.00003 0.00003 0.54158 D17 1.48098 0.00000 0.00000 0.00002 0.00002 1.48100 D18 -0.65843 0.00000 0.00000 0.00003 0.00003 -0.65840 D19 -2.70726 0.00000 0.00000 0.00003 0.00003 -2.70723 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00001 -0.00001 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94593 0.00000 0.00000 0.00001 0.00001 0.94595 D31 3.06814 0.00000 0.00000 0.00001 0.00001 3.06815 D32 -1.10195 0.00000 0.00000 0.00001 0.00001 -1.10194 D33 3.06660 -0.00000 0.00000 0.00001 0.00001 3.06661 D34 -1.09438 0.00000 0.00000 0.00001 0.00001 -1.09437 D35 1.01871 -0.00000 0.00000 0.00001 0.00001 1.01872 D36 -1.11842 -0.00000 0.00000 0.00001 0.00001 -1.11841 D37 1.00379 0.00000 0.00000 0.00001 0.00001 1.00380 D38 3.11688 -0.00000 0.00000 0.00001 0.00001 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03433 -0.00000 0.00000 -0.00001 -0.00001 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00001 -0.00001 2.04067 D51 -1.06194 0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00001 -0.00001 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 0.00000 0.00000 1.00608 D55 3.10251 0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 -0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 -0.00000 0.00000 0.00000 0.00000 3.07742 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33834 -0.00000 0.00000 -0.00002 -0.00002 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81009 -0.00000 0.00000 -0.00002 -0.00002 -1.81011 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27575 -0.00000 0.00000 -0.00002 -0.00002 0.27573 D68 -2.86784 0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85480 -0.00000 0.00000 -0.00003 -0.00003 2.85477 D74 -0.28465 -0.00000 0.00000 -0.00003 -0.00003 -0.28468 D75 -0.29982 -0.00000 0.00000 -0.00004 -0.00004 -0.29985 D76 2.84392 -0.00000 0.00000 -0.00004 -0.00004 2.84388 D77 3.13310 0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02811 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.599559D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995281 7.984996 6.707001 2 9 0 -2.013256 10.796950 2.824106 3 9 0 2.465012 9.474918 0.055344 4 8 0 1.049351 8.394184 4.508636 5 7 0 1.082625 11.161261 5.094712 6 7 0 2.109828 10.877152 5.921972 7 7 0 2.698279 12.493235 4.451689 8 7 0 -0.529509 7.361450 6.476905 9 7 0 3.814718 4.262527 11.911967 10 6 0 3.050876 11.702733 5.498300 11 6 0 1.451393 12.117215 4.223887 12 6 0 -0.144340 10.404383 5.144986 13 6 0 -0.083827 9.167760 4.205479 14 6 0 -1.387558 8.322381 4.373125 15 6 0 -1.376788 7.100102 3.447923 16 6 0 -1.519749 7.874606 5.800606 17 6 0 -2.201344 7.297040 8.062451 18 6 0 -0.888212 7.035641 7.764945 19 6 0 3.015735 4.734954 11.210631 20 6 0 0.111599 6.450095 8.664308 21 6 0 -0.089907 6.416703 10.052587 22 6 0 0.857146 5.851903 10.892022 23 6 0 2.034201 5.314797 10.349164 24 6 0 2.251411 5.349791 8.964340 25 6 0 1.294765 5.913909 8.134129 26 6 0 0.063576 9.644275 2.769434 27 6 0 1.204425 9.322830 2.034227 28 6 0 1.351663 9.799488 0.739535 29 6 0 0.395587 10.598723 0.128780 30 6 0 -0.747994 10.925731 0.851697 31 6 0 -0.893002 10.448032 2.145214 32 1 0 4.024823 11.739415 5.967460 33 1 0 0.788519 12.504033 3.463096 34 1 0 0.848974 7.941032 5.352920 35 1 0 -2.242248 8.957260 4.125854 36 1 0 -2.739487 7.104884 8.980152 37 1 0 -0.985576 6.851410 10.484968 38 1 0 0.697394 5.831427 11.965107 39 1 0 3.163156 4.933106 8.548624 40 1 0 1.454046 5.936089 7.061422 41 1 0 1.973110 8.705237 2.482059 42 1 0 0.544979 10.954419 -0.884946 43 1 0 -1.528242 11.547346 0.425291 44 1 0 -0.975348 11.056830 4.874952 45 1 0 -0.275454 10.079370 6.178279 46 1 0 -0.498773 6.482912 3.651685 47 1 0 -2.274099 6.495431 3.601925 48 1 0 -1.346551 7.413051 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893703 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621611 4.241520 4.796238 0.000000 5 N 5.414559 3.856534 5.490900 2.828658 0.000000 6 N 5.919711 5.157813 6.042329 3.047500 1.349156 7 N 7.604425 5.265451 5.337837 4.418645 2.190427 8 N 2.553779 5.229446 7.393940 2.726430 4.352929 9 N 9.344760 12.619556 13.021914 8.917800 10.076301 10 C 7.199899 5.798033 5.910344 3.991494 2.080886 11 C 6.558506 3.963115 5.038444 3.755486 1.344683 12 C 4.052307 3.005569 5.794573 2.422960 1.442510 13 C 4.016604 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900328 2.441730 3.831675 15 C 3.744882 3.802753 5.648785 2.947188 5.025300 16 C 1.735204 4.200381 7.172681 2.922229 4.251204 17 C 1.714895 6.302777 9.520073 4.939670 5.875723 18 C 2.541705 6.310710 8.753978 4.025336 5.294816 19 C 8.183995 11.505318 12.133054 7.885009 9.079581 20 C 3.979910 7.584071 9.423501 4.682784 5.989991 21 C 4.700392 8.668147 10.762209 5.995308 6.961765 22 C 6.075005 9.888578 11.538850 6.873700 7.864409 23 C 6.759512 10.151966 11.111028 6.675651 7.918074 24 C 6.290283 9.249941 9.820005 5.528704 7.079072 25 C 4.972987 7.936211 8.906011 4.399567 6.067764 26 C 5.254926 2.375896 3.627928 2.357818 2.957470 27 C 6.423562 3.626350 2.351210 2.647476 3.572286 28 C 7.602562 4.082040 1.346480 4.033906 4.571036 29 C 7.848729 3.620304 2.356024 4.946770 5.044695 30 C 6.926962 2.346885 3.614200 4.797123 4.627075 31 C 5.594285 1.355584 4.073177 3.684670 3.620958 32 H 7.995277 6.872213 6.520282 4.708734 3.122896 33 H 6.727686 3.342511 4.857874 4.248770 2.133473 34 H 4.075999 4.769018 5.747060 0.978935 3.239003 35 H 2.859139 2.265269 6.244623 3.361279 4.105007 36 H 2.450968 7.214961 10.599815 6.001003 6.794070 37 H 4.426846 8.678261 11.294530 6.499047 7.204660 38 H 6.776532 10.749974 12.579426 7.892436 8.703899 39 H 7.115614 9.692782 9.656669 5.724398 7.419436 40 H 4.911227 7.321544 7.913943 3.566893 5.595384 41 H 6.561539 4.514795 2.592937 2.248800 3.694722 42 H 8.887551 4.508484 2.599922 5.991654 6.007342 43 H 7.369017 2.559813 4.514188 5.767159 5.363691 44 H 4.107638 2.313171 6.129204 3.365007 2.072306 45 H 3.473242 3.845173 6.735418 2.717107 2.046701 46 H 4.221821 4.646448 5.538031 2.604614 5.144910 47 H 3.518580 4.379054 6.626821 3.933537 5.938517 48 H 4.646180 3.474807 4.927622 3.338422 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431051 6.391817 0.000000 9 N 9.085151 11.164530 7.616793 0.000000 10 C 1.321610 1.358165 5.711703 9.852677 0.000000 11 C 2.203357 1.322123 5.622931 11.242242 2.086688 12 C 2.430739 3.595059 3.343920 9.959345 3.466979 13 C 3.268102 4.342754 2.936113 9.932266 4.233655 14 C 4.599727 5.839200 2.466886 10.018994 5.691440 15 C 5.704693 6.833711 3.156092 10.326839 6.707642 16 C 4.712096 6.398677 1.304333 8.879887 5.969636 17 C 5.998755 8.002771 2.305024 7.760158 7.319208 18 C 5.209799 7.322971 1.376178 6.856056 6.514280 19 C 8.155807 10.294415 6.471120 1.163372 9.010100 20 C 5.577828 7.807471 2.454856 5.389418 6.800968 21 C 6.465015 8.721712 3.724418 4.831549 7.651676 22 C 7.178004 9.432653 4.867730 3.509080 8.254508 23 C 7.109539 9.314031 5.075016 2.592271 8.085186 24 C 6.310925 8.461235 4.238823 3.509214 7.280965 25 C 5.494703 7.669273 2.858276 4.832110 6.598637 26 C 3.955456 4.229447 4.394130 11.252564 4.539595 27 C 4.283717 4.257604 5.156639 11.401317 4.590546 28 C 5.347319 4.780140 6.511548 12.710146 5.399584 29 C 6.047910 5.251582 7.185710 13.808741 6.091070 30 C 5.820412 5.224348 6.662943 13.694751 6.051947 31 C 4.844072 4.732862 5.331291 12.482491 5.326503 32 H 2.100660 2.150703 6.337827 9.554327 1.081679 33 H 3.230893 2.150493 6.104621 12.184570 3.146808 34 H 3.245670 4.995468 1.870687 8.083819 4.361181 35 H 5.084544 6.084249 3.317759 10.924784 6.118691 36 H 6.862823 8.894414 3.349041 7.722185 8.172626 37 H 6.827083 9.044414 4.066043 5.637505 8.043329 38 H 7.998362 10.238880 5.828088 3.490270 9.046032 39 H 6.583349 8.611418 4.881050 3.490886 7.425963 40 H 5.112974 7.166239 2.511534 5.648129 6.184448 41 H 4.070492 4.330617 4.901802 10.585479 4.386829 42 H 6.984902 5.956873 8.262009 14.806539 6.898211 43 H 6.625573 5.913550 7.425714 14.613676 6.835780 44 H 3.262950 3.967108 4.052265 10.891596 4.125074 45 H 2.528186 4.201303 2.746054 9.134570 3.763263 46 H 5.591811 6.854570 2.958825 9.579592 6.576969 47 H 6.618226 7.837110 3.472621 10.541175 7.685544 48 H 6.028576 6.809861 4.157300 11.270440 6.879821 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811382 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953195 2.505703 1.501892 2.481009 17 C 7.163179 4.732699 4.781182 3.914677 4.691752 18 C 6.620818 4.331968 4.226436 3.661897 4.345059 19 C 10.283945 8.883723 8.850378 8.888763 9.227558 20 C 7.323157 5.299766 5.225423 4.916013 5.463376 21 C 8.297299 6.323693 6.461966 6.129583 6.763481 22 C 9.169039 7.399761 7.522645 7.323795 7.871662 23 C 9.172326 7.598249 7.554880 7.514455 7.902486 24 C 8.301201 6.773181 6.532761 6.569447 6.830686 25 C 7.334544 5.583042 5.284160 5.209678 5.523113 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558679 3.558896 2.529422 3.631765 3.688051 28 C 4.185990 4.691686 3.804271 4.784156 4.697499 29 C 4.493378 5.048922 4.347064 5.135737 5.137935 30 C 4.198644 4.366754 3.844404 4.425712 4.665963 31 C 3.550105 3.092092 2.557060 3.118744 3.624878 32 H 3.131345 4.454289 5.157421 6.596355 7.553059 33 H 1.080664 2.847369 3.527441 4.801008 5.821620 34 H 4.367852 2.664208 1.921353 2.471336 3.047982 35 H 4.861883 2.744816 2.170122 1.093028 2.158158 36 H 8.081398 5.685946 5.839990 4.953252 5.697589 37 H 8.536313 6.468902 6.753562 6.299204 7.052297 38 H 10.000306 8.254361 8.482525 8.257727 8.857436 39 H 8.558323 7.242868 6.880268 7.044925 7.164085 40 H 6.801318 5.117931 4.578773 4.582144 4.735602 41 H 3.866232 3.802877 2.723067 3.875151 3.838121 42 H 5.317317 6.094078 5.431388 6.189477 6.109231 43 H 4.861308 5.049463 4.694528 5.099567 5.379333 44 H 2.727155 1.090495 2.193533 2.810508 4.225312 45 H 3.309752 1.091109 2.181672 2.753610 4.188534 46 H 5.989652 4.211117 2.772594 2.166578 1.092407 47 H 6.772783 4.711350 3.507551 2.172200 1.092936 48 H 5.768929 4.233531 2.815952 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032128 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451130 2.424764 25 C 4.148633 3.760448 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201494 6.704822 27 C 4.868684 7.214053 6.515480 10.418053 7.307862 28 C 6.128998 8.515351 7.874787 11.750000 8.692423 29 C 6.577152 8.977098 8.523772 12.808449 9.494577 30 C 5.864868 8.202109 7.933817 12.641159 9.044729 31 C 4.514114 6.830388 6.574634 11.406107 7.713061 32 H 6.760686 7.930248 7.035223 8.807473 7.110782 33 H 5.676588 7.563472 7.156860 11.195686 8.010056 34 H 2.411573 4.130462 3.107315 7.020439 3.705658 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611670 2.942312 37 H 4.824471 2.746865 2.727993 4.584371 2.163249 38 H 6.862315 5.077541 4.648186 2.673236 3.408985 39 H 6.175243 5.882381 4.631241 2.673440 3.409785 40 H 3.767089 4.026925 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645631 6.838940 42 H 7.644930 10.048612 9.603721 13.823507 10.567166 43 H 6.510230 8.766092 8.639192 13.541786 9.826111 44 H 3.358535 5.079294 4.952737 9.799779 6.063223 45 H 2.559667 3.873050 3.486728 8.044829 4.416083 46 H 2.756277 4.797542 4.168463 8.517323 5.049755 47 H 2.702844 4.532567 4.420774 9.432605 5.596547 48 H 3.435154 5.726783 5.396694 10.188776 6.502491 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967753 8.999348 8.948745 7.848953 6.649166 27 C 8.626410 9.519898 9.267741 8.056530 6.988398 28 C 10.012706 10.904172 10.626536 9.394507 8.353501 29 C 10.779931 11.772540 11.621582 10.443298 9.318885 30 C 10.267462 11.363465 11.376514 10.290895 9.073315 31 C 8.911965 10.034644 10.110560 9.076336 7.823791 32 H 7.870865 8.303511 8.027305 7.276921 6.788534 33 H 9.013800 9.972186 10.032685 9.142588 8.093490 34 H 5.029109 5.919981 5.767523 4.660870 3.470314 35 H 6.798026 8.064150 8.383623 7.524476 6.151318 36 H 2.940066 4.261570 5.278892 5.290526 4.290614 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173513 8.950663 8.566806 7.304549 6.340155 42 H 11.858480 12.838617 12.658133 11.460026 10.359181 43 H 11.003505 12.152391 12.248221 11.207623 9.956464 44 H 7.008757 8.164216 8.485005 7.726924 6.498098 45 H 5.334774 6.432234 6.740322 6.042856 4.862305 46 H 6.414289 7.393184 7.255114 6.088660 4.861363 47 H 6.810869 7.960172 8.092007 7.109728 5.797917 48 H 7.817831 8.910148 8.888493 7.763998 6.487884 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505312 5.409700 6.183874 6.968696 7.043643 33 H 3.030665 3.512079 3.879366 3.860345 3.416331 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102167 36 H 7.271773 8.289728 9.586770 10.019101 9.199821 37 H 8.272259 9.072983 10.446402 11.099576 10.462143 38 H 9.974965 10.538944 11.924220 12.763887 12.310522 39 H 8.074747 8.095904 9.377902 10.519145 10.509583 40 H 5.839967 6.066713 7.409629 8.421521 8.264757 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740052 3.978427 4.908927 4.961398 4.031806 45 H 3.453183 4.464926 5.683817 6.108720 5.414065 46 H 3.329987 3.685401 4.785855 5.490959 5.257441 47 H 4.009113 4.748894 5.679456 6.002246 5.433260 48 H 2.665062 3.207689 3.966856 4.283291 3.885559 31 32 33 34 35 31 C 0.000000 32 H 6.360994 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989127 4.939238 0.000000 35 H 2.822375 7.099864 4.712153 3.477652 0.000000 36 H 7.829593 8.735622 8.487376 5.170397 5.219459 37 H 9.082717 8.330940 9.187287 5.557945 6.815582 38 H 10.966891 9.052507 10.808152 6.942220 8.936789 39 H 9.373926 7.330124 9.424459 4.961409 8.060589 40 H 7.073569 6.440826 7.518562 2.702756 5.604251 41 H 3.371261 5.056064 4.098358 3.176403 4.531536 42 H 3.392062 7.725348 4.622346 6.934255 6.071687 43 H 2.137792 7.847870 3.938387 6.552724 4.573020 44 H 2.798015 5.163449 2.683088 3.642087 2.564054 45 H 4.096693 4.614388 3.792525 2.553047 3.056118 46 H 4.259936 7.311400 6.160080 2.614716 3.063811 47 H 4.433113 8.530624 6.745532 3.861261 2.517165 48 H 3.079327 7.764577 5.621802 3.716567 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726923 2.462430 0.000000 39 H 6.304287 4.964000 4.308053 0.000000 40 H 4.757450 4.302351 4.962821 2.477660 0.000000 41 H 8.185042 8.731383 9.990717 7.242126 5.376633 42 H 11.087235 12.184097 13.834454 11.493620 9.442182 43 H 9.715360 11.115008 13.068761 11.478062 9.187953 44 H 5.965126 7.011272 8.965109 8.253670 6.074915 45 H 4.771742 5.428772 7.244227 6.627715 4.575794 46 H 5.813795 6.860505 8.424265 6.308061 3.967219 47 H 5.432619 7.011654 8.900196 7.514947 5.116645 48 H 6.732039 8.111480 9.907128 8.017527 5.634200 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958046 4.510630 0.000000 45 H 4.539419 7.164354 6.068056 1.773115 0.000000 46 H 3.523771 6.454828 6.092447 4.758595 4.400916 47 H 4.916923 6.925444 6.014079 4.910572 4.845287 48 H 3.563210 5.188129 4.585725 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432697388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888611046 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000026 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 2725 2708. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1144. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2835 2428. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000248 -0.000003012 -0.000001823 2 9 -0.000000553 -0.000001607 -0.000000951 3 9 0.000002125 0.000002574 0.000001283 4 8 0.000000695 0.000000733 0.000000375 5 7 -0.000002140 0.000000598 0.000000925 6 7 -0.000002317 0.000001476 0.000001321 7 7 -0.000002702 0.000002128 0.000001978 8 7 0.000000427 -0.000000851 -0.000000739 9 7 0.000000146 0.000002039 0.000001280 10 6 -0.000002745 0.000002421 0.000001743 11 6 -0.000002385 0.000001063 0.000001044 12 6 -0.000001362 -0.000000268 0.000000015 13 6 -0.000000033 -0.000000216 -0.000000101 14 6 0.000000848 -0.000001220 -0.000000995 15 6 0.000002230 -0.000001218 -0.000001158 16 6 0.000000423 -0.000001717 -0.000001039 17 6 -0.000000356 -0.000002544 -0.000001551 18 6 0.000000001 -0.000001373 -0.000000807 19 6 0.000000050 0.000001540 0.000000843 20 6 0.000000035 -0.000000627 -0.000000507 21 6 -0.000000684 -0.000001062 -0.000000447 22 6 -0.000000698 -0.000000318 -0.000000120 23 6 0.000000217 0.000000682 0.000000461 24 6 0.000000805 0.000001146 0.000000670 25 6 0.000000809 0.000000474 0.000000136 26 6 0.000000549 0.000000114 -0.000000005 27 6 0.000001143 0.000001197 0.000000637 28 6 0.000001427 0.000001584 0.000000675 29 6 0.000001133 0.000000794 0.000000338 30 6 0.000000414 -0.000000279 -0.000000181 31 6 0.000000187 -0.000000547 -0.000000497 32 1 -0.000003042 0.000003059 0.000002460 33 1 -0.000002344 0.000000708 0.000000764 34 1 0.000000557 0.000000490 0.000000162 35 1 0.000000361 -0.000002009 -0.000001318 36 1 -0.000000730 -0.000003104 -0.000001878 37 1 -0.000001284 -0.000001867 -0.000000938 38 1 -0.000001231 -0.000000623 -0.000000184 39 1 0.000001395 0.000001990 0.000001004 40 1 0.000001362 0.000000721 0.000000247 41 1 0.000001462 0.000001816 0.000000923 42 1 0.000001355 0.000001080 0.000000460 43 1 0.000000144 -0.000000875 -0.000000571 44 1 -0.000001841 -0.000001040 -0.000000294 45 1 -0.000001699 -0.000000649 -0.000000144 46 1 0.000002738 -0.000000449 -0.000000730 47 1 0.000002752 -0.000001950 -0.000001695 48 1 0.000002602 -0.000001005 -0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003104 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 0.000000146 RMS 0.000000036 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= -2.00D-11 DEPred=-2.60D-11 R= 7.70D-01 Trust test= 7.70D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00218 0.00284 0.00329 0.00452 0.00759 Eigenvalues --- 0.00870 0.00966 0.01493 0.01604 0.01657 Eigenvalues --- 0.01811 0.01901 0.02046 0.02065 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02182 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02233 Eigenvalues --- 0.02239 0.02242 0.02290 0.02299 0.02443 Eigenvalues --- 0.02491 0.02581 0.03180 0.03546 0.04688 Eigenvalues --- 0.04807 0.04897 0.05279 0.05516 0.05567 Eigenvalues --- 0.05636 0.06071 0.06416 0.06753 0.07252 Eigenvalues --- 0.07362 0.08476 0.08513 0.09374 0.12818 Eigenvalues --- 0.15285 0.15708 0.15795 0.15914 0.15987 Eigenvalues --- 0.15998 0.16001 0.16004 0.16008 0.16015 Eigenvalues --- 0.16032 0.16106 0.16172 0.17096 0.18624 Eigenvalues --- 0.19353 0.20604 0.21271 0.22016 0.22138 Eigenvalues --- 0.22680 0.22963 0.23461 0.23701 0.23987 Eigenvalues --- 0.24338 0.24718 0.24953 0.24976 0.25067 Eigenvalues --- 0.25195 0.25427 0.25804 0.25924 0.27485 Eigenvalues --- 0.28195 0.29631 0.30004 0.30213 0.30673 Eigenvalues --- 0.31931 0.33655 0.34391 0.34470 0.34593 Eigenvalues --- 0.34603 0.34865 0.34902 0.35016 0.35293 Eigenvalues --- 0.35364 0.35392 0.35421 0.35432 0.35460 Eigenvalues --- 0.35658 0.35916 0.36085 0.36698 0.37139 Eigenvalues --- 0.40806 0.41420 0.42297 0.42400 0.42829 Eigenvalues --- 0.43068 0.43821 0.45377 0.46283 0.46561 Eigenvalues --- 0.46835 0.46956 0.47190 0.47396 0.47805 Eigenvalues --- 0.47976 0.48454 0.49524 0.51929 0.52323 Eigenvalues --- 0.53188 0.54286 0.54757 0.56165 0.59426 Eigenvalues --- 0.64046 0.67632 1.25833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-2.59417700D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18078820D-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 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 -0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 -0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89004 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08159 -0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09593 D14 -1.55337 -0.00000 0.00000 -0.00002 -0.00002 -1.55339 D15 2.59041 -0.00000 0.00000 -0.00002 -0.00002 2.59039 D16 0.54158 -0.00000 0.00000 -0.00002 -0.00002 0.54156 D17 1.48100 -0.00000 0.00000 -0.00002 -0.00002 1.48098 D18 -0.65840 -0.00000 0.00000 -0.00002 -0.00002 -0.65842 D19 -2.70723 -0.00000 0.00000 -0.00002 -0.00002 -2.70725 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00001 -0.00001 0.94594 D31 3.06815 -0.00000 0.00000 -0.00001 -0.00001 3.06814 D32 -1.10194 -0.00000 0.00000 -0.00001 -0.00001 -1.10195 D33 3.06661 -0.00000 0.00000 -0.00001 -0.00001 3.06660 D34 -1.09437 0.00000 0.00000 -0.00001 -0.00001 -1.09438 D35 1.01872 0.00000 0.00000 -0.00001 -0.00001 1.01871 D36 -1.11841 -0.00000 0.00000 -0.00001 -0.00001 -1.11842 D37 1.00380 0.00000 0.00000 -0.00001 -0.00001 1.00379 D38 3.11689 0.00000 0.00000 -0.00001 -0.00001 3.11688 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00001 0.00001 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00001 0.00001 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00608 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98310 D59 3.07742 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 -0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00003 0.00003 2.85479 D74 -0.28468 0.00000 0.00000 0.00003 0.00003 -0.28466 D75 -0.29985 0.00000 0.00000 0.00003 0.00003 -0.29983 D76 2.84388 0.00000 0.00000 0.00003 0.00003 2.84391 D77 3.13309 -0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03254 D103 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 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=-1.130652D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995286 7.984987 6.706998 2 9 0 -2.013257 10.796962 2.824108 3 9 0 2.464994 9.474899 0.055331 4 8 0 1.049348 8.394188 4.508633 5 7 0 1.082635 11.161254 5.094716 6 7 0 2.109823 10.877148 5.921994 7 7 0 2.698311 12.493203 4.451697 8 7 0 -0.529509 7.361459 6.476906 9 7 0 3.814726 4.262548 11.911970 10 6 0 3.050885 11.702713 5.498323 11 6 0 1.451424 12.117192 4.223883 12 6 0 -0.144337 10.404388 5.144985 13 6 0 -0.083830 9.167764 4.205478 14 6 0 -1.387562 8.322388 4.373126 15 6 0 -1.376799 7.100110 3.447923 16 6 0 -1.519751 7.874610 5.800606 17 6 0 -2.201348 7.297030 8.062447 18 6 0 -0.888213 7.035640 7.764943 19 6 0 3.015742 4.734972 11.210633 20 6 0 0.111600 6.450098 8.664307 21 6 0 -0.089923 6.416672 10.052583 22 6 0 0.857131 5.851876 10.892018 23 6 0 2.034207 5.314809 10.349165 24 6 0 2.251434 5.349838 8.964344 25 6 0 1.294785 5.913950 8.134133 26 6 0 0.063571 9.644277 2.769431 27 6 0 1.204415 9.322824 2.034221 28 6 0 1.351650 9.799478 0.739526 29 6 0 0.395575 10.598716 0.128773 30 6 0 -0.748001 10.925732 0.851694 31 6 0 -0.893006 10.448038 2.145213 32 1 0 4.024826 11.739392 5.967497 33 1 0 0.788565 12.504006 3.463076 34 1 0 0.848971 7.941038 5.352918 35 1 0 -2.242251 8.957270 4.125859 36 1 0 -2.739494 7.104867 8.980145 37 1 0 -0.985609 6.851347 10.484962 38 1 0 0.697365 5.831373 11.965101 39 1 0 3.163194 4.933184 8.548631 40 1 0 1.454080 5.936156 7.061429 41 1 0 1.973098 8.705228 2.482050 42 1 0 0.544965 10.954408 -0.884954 43 1 0 -1.528247 11.547350 0.425289 44 1 0 -0.975340 11.056841 4.874951 45 1 0 -0.275456 10.079374 6.178277 46 1 0 -0.498783 6.482919 3.651680 47 1 0 -2.274110 6.495440 3.601928 48 1 0 -1.346566 7.413059 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893713 0.000000 3 F 8.733795 5.428508 0.000000 4 O 4.621614 4.241520 4.796237 0.000000 5 N 5.414570 3.856542 5.490912 2.828650 0.000000 6 N 5.919710 5.157821 6.042366 3.047506 1.349156 7 N 7.604436 5.265468 5.337849 4.418625 2.190427 8 N 2.553779 5.229449 7.393937 2.726429 4.352919 9 N 9.344761 12.619557 13.021915 8.917801 10.076281 10 C 7.199901 5.798047 5.910380 3.991488 2.080886 11 C 6.558522 3.963129 5.038438 3.755464 1.344684 12 C 4.052320 3.005569 5.794578 2.422959 1.442510 13 C 4.016609 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985711 5.900323 2.441730 3.831674 15 C 3.744874 3.802755 5.648776 2.947190 5.025299 16 C 1.735204 4.200385 7.172677 2.922229 4.251202 17 C 1.714895 6.302785 9.520071 4.939673 5.875730 18 C 2.541705 6.310715 8.753976 4.025339 5.294813 19 C 8.183996 11.505319 12.133054 7.885010 9.079562 20 C 3.979910 7.584074 9.423500 4.682786 5.989982 21 C 4.700392 8.668161 10.762221 5.995322 6.961781 22 C 6.075004 9.888589 11.538861 6.873711 7.864418 23 C 6.759514 10.151967 11.111028 6.675652 7.918058 24 C 6.290286 9.249933 9.819993 5.528693 7.079031 25 C 4.972989 7.936203 8.905997 4.399553 6.067723 26 C 5.254930 2.375896 3.627928 2.357817 2.957476 27 C 6.423562 3.626350 2.351210 2.647475 3.572295 28 C 7.602562 4.082040 1.346480 4.033905 4.571048 29 C 7.848730 3.620304 2.356024 4.946770 5.044709 30 C 6.926967 2.346885 3.614200 4.797123 4.627087 31 C 5.594291 1.355584 4.073177 3.684670 3.620968 32 H 7.995273 6.872228 6.520331 4.708731 3.122896 33 H 6.727710 3.342526 4.857842 4.248741 2.133473 34 H 4.076001 4.769018 5.747059 0.978935 3.238990 35 H 2.859139 2.265273 6.244620 3.361279 4.105009 36 H 2.450966 7.214969 10.599814 6.001007 6.794078 37 H 4.426845 8.678285 11.294551 6.499070 7.204699 38 H 6.776530 10.749991 12.579444 7.892454 8.703922 39 H 7.115616 9.692766 9.656646 5.724376 7.419375 40 H 4.911232 7.321527 7.913916 3.566861 5.595318 41 H 6.561538 4.514795 2.592937 2.248799 3.694728 42 H 8.887553 4.508484 2.599922 5.991654 6.007357 43 H 7.369023 2.559814 4.514188 5.767159 5.363704 44 H 4.107660 2.313172 6.129206 3.365007 2.072307 45 H 3.473252 3.845170 6.735423 2.717107 2.046700 46 H 4.221814 4.646448 5.538018 2.604616 5.144906 47 H 3.518566 4.379057 6.626811 3.933538 5.938516 48 H 4.646173 3.474808 4.927614 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431035 6.391799 0.000000 9 N 9.085122 11.164486 7.616794 0.000000 10 C 1.321610 1.358164 5.711684 9.852633 0.000000 11 C 2.203357 1.322123 5.622919 11.242212 2.086688 12 C 2.430738 3.595059 3.343918 9.959341 3.466979 13 C 3.268109 4.342750 2.936113 9.932267 4.233657 14 C 4.599727 5.839198 2.466887 10.018996 5.691439 15 C 5.704698 6.833706 3.156097 10.326848 6.707643 16 C 4.712088 6.398672 1.304333 8.879888 5.969628 17 C 5.998748 8.002774 2.305024 7.760159 7.319203 18 C 5.209785 7.322960 1.376178 6.856057 6.514263 19 C 8.155778 10.294374 6.471121 1.163372 9.010057 20 C 5.577808 7.807450 2.454857 5.389419 6.800942 21 C 6.465021 8.721720 3.724422 4.831549 7.651678 22 C 7.178004 9.432651 4.867733 3.509079 8.254502 23 C 7.109512 9.313994 5.075017 2.592271 8.085147 24 C 6.310872 8.461167 4.238821 3.509214 7.280896 25 C 5.494650 7.669210 2.858274 4.832110 6.598572 26 C 3.955474 4.229451 4.394130 11.252564 4.539610 27 C 4.283745 4.257608 5.156637 11.401318 4.590570 28 C 5.347352 4.780153 6.511546 12.710148 5.399616 29 C 6.047940 5.251604 7.185709 13.808742 6.091104 30 C 5.820436 5.224372 6.662943 13.694752 6.051975 31 C 4.844089 4.732878 5.331292 12.482492 5.326523 32 H 2.100660 2.150703 6.337804 9.554271 1.081679 33 H 3.230893 2.150493 6.104612 12.184543 3.146807 34 H 3.245664 4.995444 1.870687 8.083821 4.361165 35 H 5.084544 6.084254 3.317759 10.924785 6.118693 36 H 6.862818 8.894421 3.349041 7.722188 8.172622 37 H 6.827111 9.044451 4.066049 5.637504 8.043358 38 H 7.998376 10.238896 5.828092 3.490269 9.046043 39 H 6.583276 8.611323 4.881047 3.490888 7.425868 40 H 5.112897 7.166148 2.511530 5.648129 6.184356 41 H 4.070521 4.330612 4.901799 10.585480 4.386849 42 H 6.984934 5.956898 8.262008 14.806540 6.898248 43 H 6.625594 5.913577 7.425715 14.613677 6.835808 44 H 3.262947 3.967114 4.052268 10.891593 4.125074 45 H 2.528178 4.201302 2.746049 9.134567 3.763258 46 H 5.591816 6.854558 2.958831 9.579604 6.576966 47 H 6.618227 7.837106 3.472624 10.541183 7.685543 48 H 6.028587 6.809861 4.157304 11.270450 6.879829 11 12 13 14 15 11 C 0.000000 12 C 2.515668 0.000000 13 C 3.325127 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811375 3.913724 2.553596 1.532998 0.000000 16 C 5.414189 2.953198 2.505704 1.501892 2.481009 17 C 7.163190 4.732711 4.781186 3.914677 4.691747 18 C 6.620814 4.331973 4.226438 3.661898 4.345059 19 C 10.283917 8.883719 8.850379 8.888765 9.227565 20 C 7.323145 5.299768 5.225425 4.916014 5.463379 21 C 8.297315 6.323714 6.461980 6.129588 6.763481 22 C 9.169046 7.399777 7.522656 7.323799 7.871664 23 C 9.172302 7.598246 7.554881 7.514457 7.902493 24 C 8.301149 6.773160 6.532751 6.569447 6.830697 25 C 7.334494 5.583019 5.284148 5.209677 5.523124 26 C 3.186986 2.502849 1.520204 2.534761 3.001300 27 C 3.558670 3.558900 2.529422 3.631762 3.688045 28 C 4.185988 4.691691 3.804272 4.784153 4.697492 29 C 4.493385 5.048926 4.347065 5.135735 5.137928 30 C 4.198655 4.366757 3.844404 4.425712 4.665960 31 C 3.550113 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454288 5.157425 6.596353 7.553062 33 H 1.080664 2.847371 3.527427 4.801004 5.821608 34 H 4.367829 2.664205 1.921353 2.471336 3.047986 35 H 4.861888 2.744815 2.170122 1.093028 2.158158 36 H 8.081413 5.685959 5.839995 4.953252 5.697583 37 H 8.536356 6.468941 6.753586 6.299212 7.052293 38 H 10.000329 8.254387 8.482542 8.257733 8.857436 39 H 8.558246 7.242834 6.880249 7.044922 7.164100 40 H 6.801242 5.117889 4.578747 4.582140 4.735620 41 H 3.866215 3.802880 2.723067 3.875147 3.838114 42 H 5.317325 6.094082 5.431388 6.189475 6.109224 43 H 4.861324 5.049465 4.694528 5.099567 5.379331 44 H 2.727163 1.090495 2.193535 2.810514 4.225317 45 H 3.309755 1.091108 2.181671 2.753606 4.188532 46 H 5.989638 4.211118 2.772594 2.166578 1.092407 47 H 6.772778 4.711351 3.507551 2.172200 1.092936 48 H 5.768924 4.233533 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716916 3.032126 2.500736 3.716766 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314474 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760037 2.451130 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217350 5.715420 10.201494 6.704823 27 C 4.868682 7.214054 6.515480 10.418053 7.307862 28 C 6.128996 8.515351 7.874787 11.750000 8.692423 29 C 6.577151 8.977100 8.523773 12.808450 9.494578 30 C 5.864869 8.202113 7.933820 12.641159 9.044730 31 C 4.514116 6.830393 6.574637 11.406108 7.713064 32 H 6.760675 7.930236 7.035201 8.807419 7.110749 33 H 5.676590 7.563490 7.156862 11.195662 8.010049 34 H 2.411573 4.130465 3.107317 7.020440 3.705660 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611673 2.942314 37 H 4.824475 2.746859 2.727994 4.584370 2.163250 38 H 6.862318 5.077538 4.648187 2.673236 3.408985 39 H 6.175241 5.882385 4.631241 2.673441 3.409786 40 H 3.767088 4.026931 2.681443 4.593204 2.153046 41 H 4.889042 7.109841 6.235670 9.645631 6.838939 42 H 7.644929 10.048614 9.603722 13.823508 10.567167 43 H 6.510232 8.766097 8.639195 13.541786 9.826113 44 H 3.358544 5.079312 4.952747 9.799777 6.063229 45 H 2.559666 3.873060 3.486732 8.044827 4.416085 46 H 2.756278 4.797538 4.168464 8.517334 5.049760 47 H 2.702842 4.532556 4.420772 9.432612 5.596548 48 H 3.435154 5.726778 5.396695 10.188785 6.502495 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967766 8.999360 8.948746 7.848943 6.649155 27 C 8.626422 9.519909 9.267741 8.056518 6.988384 28 C 10.012718 10.904183 10.626537 9.394495 8.353489 29 C 10.779944 11.772552 11.621583 10.443287 9.318873 30 C 10.267476 11.363476 11.376515 10.290885 9.073305 31 C 8.911978 10.034655 10.110561 9.076327 7.823781 32 H 7.870860 8.303496 8.027256 7.276841 6.788461 33 H 9.013821 9.972197 10.032666 9.142541 8.093446 34 H 5.029121 5.919991 5.767524 4.660860 3.470301 35 H 6.798030 8.064153 8.383624 7.524474 6.151315 36 H 2.940061 4.261568 5.278896 5.290533 4.290621 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173525 8.950674 8.566806 7.304536 6.340140 42 H 11.858493 12.838628 12.658134 11.460014 10.359169 43 H 11.003518 12.152402 12.248222 11.207614 9.956454 44 H 7.008780 8.164234 8.485005 7.726907 6.498081 45 H 5.334797 6.432251 6.740321 6.042835 4.862282 46 H 6.414290 7.393187 7.255124 6.088675 4.861378 47 H 6.810860 7.960167 8.092013 7.109744 5.797932 48 H 7.817833 8.910152 8.888501 7.764010 6.487894 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505332 5.409731 6.183916 6.968737 7.043676 33 H 3.030645 3.512048 3.879338 3.860330 3.416328 34 H 3.192536 3.612399 4.998987 5.878819 5.632028 35 H 2.762008 4.048220 5.009260 5.062525 4.102168 36 H 7.271777 8.289729 9.586771 10.019103 9.199825 37 H 8.272282 9.073006 10.446424 11.099599 10.462167 38 H 9.974982 10.538961 11.924239 12.763905 12.310540 39 H 8.074727 8.095882 9.377880 10.519124 10.509564 40 H 5.839943 6.066686 7.409602 8.421497 8.264736 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084902 44 H 2.740053 3.978429 4.908929 4.961400 4.031808 45 H 3.453184 4.464929 5.683821 6.108722 5.414066 46 H 3.329984 3.685392 4.785844 5.490950 5.257436 47 H 4.009111 4.748888 5.679449 6.002241 5.433257 48 H 2.665061 3.207684 3.966849 4.283284 3.885554 31 32 33 34 35 31 C 0.000000 32 H 6.361017 0.000000 33 H 2.965038 4.162949 0.000000 34 H 4.428195 4.989113 4.939213 0.000000 35 H 2.822376 7.099865 4.712161 3.477651 0.000000 36 H 7.829598 8.735610 8.487399 5.170400 5.219458 37 H 9.082741 8.330962 9.187335 5.557966 6.815589 38 H 10.966908 9.052510 10.808181 6.942235 8.936794 39 H 9.373908 7.330016 9.424388 4.961391 8.060584 40 H 7.073548 6.440728 7.518491 2.702725 5.604246 41 H 3.371261 5.056093 4.098322 3.176402 4.531534 42 H 3.392062 7.725395 4.622333 6.934254 6.071687 43 H 2.137792 7.847902 3.938395 6.552723 4.573022 44 H 2.798016 5.163448 2.683102 3.642086 2.564060 45 H 4.096692 4.614381 3.792531 2.553044 3.056112 46 H 4.259933 7.311399 6.160059 2.614721 3.063811 47 H 4.433113 8.530623 6.745525 3.861263 2.517166 48 H 3.079325 7.764589 5.621788 3.716572 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324836 0.000000 38 H 4.726917 2.462429 0.000000 39 H 6.304296 4.963999 4.308053 0.000000 40 H 4.757460 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731404 9.990735 7.242103 5.376602 42 H 11.087237 12.184120 13.834473 11.493598 9.442159 43 H 9.715366 11.115031 13.068779 11.478044 9.187934 44 H 5.965145 7.011313 8.965137 8.253640 6.074882 45 H 4.771754 5.428814 7.244255 6.627682 4.575753 46 H 5.813790 6.860502 8.424265 6.308081 3.967243 47 H 5.432606 7.011637 8.900185 7.514971 5.116673 48 H 6.732032 8.111479 9.907130 8.017541 5.634214 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958048 4.510631 0.000000 45 H 4.539423 7.164357 6.068056 1.773115 0.000000 46 H 3.523760 6.454819 6.092443 4.758599 4.400916 47 H 4.916916 6.925438 6.014078 4.910577 4.845283 48 H 3.563206 5.188121 4.585721 4.419880 4.745973 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326837 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431650348 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887564263 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2254 856. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2835 2428. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000229 -0.000003022 -0.000001889 2 9 -0.000000388 -0.000001679 -0.000000963 3 9 0.000002213 0.000002573 0.000001214 4 8 0.000000649 0.000000747 0.000000245 5 7 -0.000002005 0.000001011 0.000000647 6 7 -0.000002077 0.000001370 0.000001284 7 7 -0.000002984 0.000002196 0.000001637 8 7 0.000000271 -0.000000855 -0.000000590 9 7 0.000000105 0.000002069 0.000001226 10 6 -0.000002750 0.000002157 0.000002174 11 6 -0.000002544 0.000001064 0.000001199 12 6 -0.000001483 -0.000000531 -0.000000086 13 6 0.000000214 -0.000000083 -0.000000217 14 6 0.000000751 -0.000001341 -0.000000911 15 6 0.000002318 -0.000001072 -0.000001037 16 6 0.000000408 -0.000001706 -0.000001113 17 6 -0.000000375 -0.000002486 -0.000001627 18 6 0.000000134 -0.000001428 -0.000000831 19 6 0.000000271 0.000001399 0.000001035 20 6 0.000000033 -0.000000637 -0.000000361 21 6 -0.000000693 -0.000000977 -0.000000673 22 6 -0.000000555 -0.000000355 -0.000000116 23 6 -0.000000074 0.000000826 0.000000485 24 6 0.000000769 0.000001147 0.000000496 25 6 0.000000755 0.000000420 0.000000173 26 6 0.000000440 0.000000175 0.000000025 27 6 0.000001257 0.000001234 0.000000525 28 6 0.000001286 0.000001539 0.000000933 29 6 0.000001176 0.000000833 0.000000233 30 6 0.000000502 -0.000000282 -0.000000259 31 6 -0.000000021 -0.000000580 -0.000000241 32 1 -0.000002956 0.000003111 0.000002453 33 1 -0.000002251 0.000000674 0.000000887 34 1 0.000000597 0.000000350 0.000000342 35 1 0.000000326 -0.000001978 -0.000001353 36 1 -0.000000649 -0.000003139 -0.000001823 37 1 -0.000001292 -0.000001819 -0.000000944 38 1 -0.000001208 -0.000000608 -0.000000186 39 1 0.000001396 0.000001951 0.000001030 40 1 0.000001331 0.000000720 0.000000233 41 1 0.000001430 0.000001838 0.000000897 42 1 0.000001342 0.000001085 0.000000473 43 1 0.000000117 -0.000000869 -0.000000579 44 1 -0.000001873 -0.000001019 -0.000000435 45 1 -0.000001721 -0.000000566 -0.000000071 46 1 0.000002713 -0.000000455 -0.000000749 47 1 0.000002722 -0.000001996 -0.000001714 48 1 0.000002603 -0.000001005 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003139 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 0.000000205 RMS 0.000000052 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= -1.36D-11 DEPred=-1.13D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00232 0.00294 0.00341 0.00478 0.00696 Eigenvalues --- 0.00877 0.00967 0.01493 0.01606 0.01656 Eigenvalues --- 0.01811 0.01901 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 0.02233 Eigenvalues --- 0.02239 0.02242 0.02290 0.02302 0.02441 Eigenvalues --- 0.02492 0.02599 0.03180 0.03548 0.04690 Eigenvalues --- 0.04808 0.04901 0.05275 0.05503 0.05560 Eigenvalues --- 0.05635 0.06065 0.06449 0.06731 0.07225 Eigenvalues --- 0.07338 0.08485 0.08501 0.09364 0.12805 Eigenvalues --- 0.15128 0.15718 0.15781 0.15911 0.15986 Eigenvalues --- 0.15999 0.16001 0.16004 0.16008 0.16015 Eigenvalues --- 0.16030 0.16110 0.16158 0.17027 0.18607 Eigenvalues --- 0.19313 0.20602 0.21250 0.22014 0.22174 Eigenvalues --- 0.22731 0.22966 0.23439 0.23718 0.23977 Eigenvalues --- 0.24346 0.24714 0.24957 0.24978 0.25070 Eigenvalues --- 0.25180 0.25457 0.25807 0.25918 0.27457 Eigenvalues --- 0.28115 0.29608 0.29962 0.30218 0.30665 Eigenvalues --- 0.31939 0.33669 0.34393 0.34470 0.34591 Eigenvalues --- 0.34619 0.34864 0.34889 0.35011 0.35293 Eigenvalues --- 0.35363 0.35392 0.35418 0.35431 0.35459 Eigenvalues --- 0.35658 0.35915 0.36073 0.36698 0.37150 Eigenvalues --- 0.40866 0.41437 0.42299 0.42318 0.42796 Eigenvalues --- 0.43061 0.43748 0.45377 0.46294 0.46517 Eigenvalues --- 0.46832 0.46989 0.47168 0.47396 0.47809 Eigenvalues --- 0.47970 0.48394 0.49533 0.51956 0.52314 Eigenvalues --- 0.53177 0.54261 0.54872 0.56188 0.59494 Eigenvalues --- 0.63912 0.67551 1.25821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-3.85100206D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32081367D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 -0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 -0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 -0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 -0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 -0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 -0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09593 0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55339 0.00000 0.00000 0.00002 0.00002 -1.55337 D15 2.59039 0.00000 0.00000 0.00002 0.00002 2.59041 D16 0.54156 0.00000 0.00000 0.00002 0.00002 0.54158 D17 1.48098 0.00000 0.00000 0.00002 0.00002 1.48100 D18 -0.65842 0.00000 0.00000 0.00002 0.00002 -0.65840 D19 -2.70725 0.00000 0.00000 0.00002 0.00002 -2.70723 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00001 0.00001 0.94595 D31 3.06814 0.00000 0.00000 0.00001 0.00001 3.06815 D32 -1.10195 -0.00000 0.00000 0.00001 0.00001 -1.10194 D33 3.06660 0.00000 0.00000 0.00001 0.00001 3.06661 D34 -1.09438 0.00000 0.00000 0.00001 0.00001 -1.09437 D35 1.01871 -0.00000 0.00000 0.00001 0.00001 1.01872 D36 -1.11842 -0.00000 0.00000 0.00001 0.00001 -1.11841 D37 1.00379 0.00000 0.00000 0.00001 0.00001 1.00380 D38 3.11688 -0.00000 0.00000 0.00001 0.00001 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00001 -0.00001 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 -0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28468 D75 -0.29983 -0.00000 0.00000 -0.00002 -0.00002 -0.29985 D76 2.84391 -0.00000 0.00000 -0.00002 -0.00002 2.84389 D77 3.13310 0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 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 0.000024 0.000004 NO Predicted change in Energy=-1.231326D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995281 7.984997 6.707001 2 9 0 -2.013256 10.796951 2.824106 3 9 0 2.465010 9.474916 0.055343 4 8 0 1.049351 8.394185 4.508636 5 7 0 1.082625 11.161261 5.094712 6 7 0 2.109828 10.877153 5.921972 7 7 0 2.698281 12.493234 4.451689 8 7 0 -0.529509 7.361451 6.476906 9 7 0 3.814718 4.262526 11.911967 10 6 0 3.050877 11.702733 5.498300 11 6 0 1.451394 12.117214 4.223886 12 6 0 -0.144339 10.404383 5.144986 13 6 0 -0.083826 9.167760 4.205479 14 6 0 -1.387558 8.322382 4.373125 15 6 0 -1.376789 7.100102 3.447924 16 6 0 -1.519749 7.874606 5.800606 17 6 0 -2.201344 7.297040 8.062451 18 6 0 -0.888212 7.035641 7.764945 19 6 0 3.015735 4.734954 11.210631 20 6 0 0.111599 6.450095 8.664308 21 6 0 -0.089908 6.416700 10.052586 22 6 0 0.857144 5.851900 10.892022 23 6 0 2.034201 5.314797 10.349164 24 6 0 2.251412 5.349794 8.964340 25 6 0 1.294766 5.913911 8.134130 26 6 0 0.063576 9.644275 2.769434 27 6 0 1.204425 9.322829 2.034227 28 6 0 1.351662 9.799487 0.739535 29 6 0 0.395586 10.598722 0.128780 30 6 0 -0.747995 10.925731 0.851696 31 6 0 -0.893003 10.448032 2.145214 32 1 0 4.024823 11.739416 5.967460 33 1 0 0.788520 12.504032 3.463094 34 1 0 0.848974 7.941033 5.352921 35 1 0 -2.242247 8.957261 4.125854 36 1 0 -2.739488 7.104884 8.980152 37 1 0 -0.985579 6.851404 10.484967 38 1 0 0.697391 5.831422 11.965106 39 1 0 3.163159 4.933111 8.548625 40 1 0 1.454049 5.936094 7.061423 41 1 0 1.973110 8.705237 2.482058 42 1 0 0.544978 10.954417 -0.884947 43 1 0 -1.528243 11.547345 0.425291 44 1 0 -0.975347 11.056830 4.874952 45 1 0 -0.275454 10.079371 6.178279 46 1 0 -0.498773 6.482913 3.651684 47 1 0 -2.274099 6.495431 3.601926 48 1 0 -1.346552 7.413051 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893703 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621612 4.241520 4.796238 0.000000 5 N 5.414560 3.856534 5.490900 2.828658 0.000000 6 N 5.919712 5.157813 6.042331 3.047501 1.349156 7 N 7.604425 5.265451 5.337838 4.418644 2.190427 8 N 2.553779 5.229446 7.393940 2.726430 4.352930 9 N 9.344760 12.619556 13.021915 8.917800 10.076301 10 C 7.199899 5.798033 5.910345 3.991494 2.080886 11 C 6.558506 3.963115 5.038444 3.755485 1.344683 12 C 4.052307 3.005569 5.794574 2.422960 1.442510 13 C 4.016604 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900327 2.441730 3.831674 15 C 3.744882 3.802753 5.648785 2.947188 5.025300 16 C 1.735204 4.200381 7.172681 2.922229 4.251205 17 C 1.714895 6.302777 9.520073 4.939670 5.875724 18 C 2.541705 6.310710 8.753978 4.025337 5.294817 19 C 8.183995 11.505319 12.133054 7.885009 9.079582 20 C 3.979910 7.584071 9.423501 4.682785 5.989992 21 C 4.700392 8.668148 10.762210 5.995310 6.961768 22 C 6.075005 9.888579 11.538852 6.873701 7.864411 23 C 6.759512 10.151966 11.111028 6.675651 7.918075 24 C 6.290284 9.249940 9.820005 5.528704 7.079071 25 C 4.972987 7.936210 8.906011 4.399567 6.067763 26 C 5.254926 2.375896 3.627928 2.357818 2.957470 27 C 6.423562 3.626350 2.351210 2.647476 3.572287 28 C 7.602562 4.082040 1.346480 4.033906 4.571037 29 C 7.848728 3.620304 2.356024 4.946770 5.044696 30 C 6.926962 2.346885 3.614200 4.797123 4.627075 31 C 5.594285 1.355584 4.073177 3.684670 3.620958 32 H 7.995277 6.872214 6.520284 4.708734 3.122896 33 H 6.727687 3.342511 4.857873 4.248769 2.133473 34 H 4.075999 4.769018 5.747060 0.978935 3.239002 35 H 2.859139 2.265269 6.244622 3.361279 4.105007 36 H 2.450968 7.214961 10.599815 6.001004 6.794070 37 H 4.426846 8.678263 11.294532 6.499049 7.204664 38 H 6.776532 10.749975 12.579428 7.892438 8.703902 39 H 7.115614 9.692781 9.656668 5.724397 7.419433 40 H 4.911227 7.321543 7.913942 3.566891 5.595381 41 H 6.561539 4.514795 2.592937 2.248800 3.694723 42 H 8.887551 4.508484 2.599922 5.991654 6.007343 43 H 7.369017 2.559813 4.514188 5.767159 5.363691 44 H 4.107639 2.313171 6.129205 3.365007 2.072306 45 H 3.473242 3.845173 6.735418 2.717106 2.046701 46 H 4.221821 4.646447 5.538030 2.604615 5.144910 47 H 3.518579 4.379054 6.626820 3.933537 5.938517 48 H 4.646180 3.474807 4.927622 3.338423 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431051 6.391817 0.000000 9 N 9.085152 11.164530 7.616793 0.000000 10 C 1.321610 1.358165 5.711703 9.852678 0.000000 11 C 2.203357 1.322123 5.622931 11.242242 2.086688 12 C 2.430739 3.595058 3.343920 9.959346 3.466979 13 C 3.268102 4.342754 2.936114 9.932267 4.233655 14 C 4.599727 5.839200 2.466886 10.018994 5.691440 15 C 5.704693 6.833711 3.156092 10.326840 6.707643 16 C 4.712096 6.398677 1.304333 8.879887 5.969636 17 C 5.998755 8.002772 2.305024 7.760158 7.319209 18 C 5.209799 7.322972 1.376178 6.856056 6.514280 19 C 8.155807 10.294416 6.471120 1.163372 9.010100 20 C 5.577828 7.807472 2.454856 5.389419 6.800968 21 C 6.465018 8.721715 3.724419 4.831549 7.651679 22 C 7.178007 9.432656 4.867731 3.509080 8.254511 23 C 7.109539 9.314031 5.075016 2.592271 8.085186 24 C 6.310923 8.461232 4.238822 3.509214 7.280962 25 C 5.494701 7.669270 2.858276 4.832110 6.598634 26 C 3.955457 4.229447 4.394130 11.252564 4.539595 27 C 4.283718 4.257604 5.156639 11.401318 4.590547 28 C 5.347321 4.780140 6.511548 12.710147 5.399585 29 C 6.047911 5.251582 7.185710 13.808742 6.091072 30 C 5.820413 5.224349 6.662943 13.694752 6.051948 31 C 4.844073 4.732863 5.331291 12.482491 5.326503 32 H 2.100660 2.150703 6.337827 9.554328 1.081679 33 H 3.230893 2.150493 6.104621 12.184570 3.146808 34 H 3.245670 4.995467 1.870688 8.083820 4.361180 35 H 5.084544 6.084249 3.317759 10.924784 6.118691 36 H 6.862823 8.894415 3.349041 7.722185 8.172627 37 H 6.827087 9.044419 4.066043 5.637505 8.043333 38 H 7.998366 10.238884 5.828089 3.490270 9.046036 39 H 6.583346 8.611414 4.881049 3.490887 7.425959 40 H 5.112970 7.166234 2.511534 5.648129 6.184443 41 H 4.070494 4.330617 4.901802 10.585480 4.386830 42 H 6.984903 5.956874 8.262009 14.806540 6.898213 43 H 6.625573 5.913551 7.425714 14.613677 6.835781 44 H 3.262950 3.967109 4.052265 10.891596 4.125074 45 H 2.528185 4.201303 2.746054 9.134570 3.763263 46 H 5.591812 6.854569 2.958826 9.579593 6.576969 47 H 6.618227 7.837110 3.472621 10.541174 7.685544 48 H 6.028577 6.809861 4.157300 11.270440 6.879822 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953195 2.505703 1.501892 2.481009 17 C 7.163180 4.732700 4.781182 3.914677 4.691752 18 C 6.620819 4.331969 4.226436 3.661897 4.345059 19 C 10.283945 8.883724 8.850379 8.888763 9.227558 20 C 7.323158 5.299767 5.225423 4.916013 5.463376 21 C 8.297302 6.323695 6.461968 6.129583 6.763481 22 C 9.169042 7.399763 7.522646 7.323795 7.871662 23 C 9.172326 7.598249 7.554881 7.514455 7.902486 24 C 8.301200 6.773180 6.532761 6.569447 6.830686 25 C 7.334542 5.583040 5.284160 5.209678 5.523114 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558678 3.558897 2.529422 3.631764 3.688050 28 C 4.185990 4.691687 3.804271 4.784156 4.697499 29 C 4.493378 5.048922 4.347064 5.135737 5.137934 30 C 4.198644 4.366754 3.844404 4.425712 4.665963 31 C 3.550105 3.092092 2.557060 3.118744 3.624878 32 H 3.131345 4.454289 5.157421 6.596355 7.553059 33 H 1.080664 2.847369 3.527440 4.801007 5.821619 34 H 4.367851 2.664208 1.921353 2.471336 3.047983 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081399 5.685947 5.839991 4.953252 5.697589 37 H 8.536318 6.468906 6.753564 6.299204 7.052296 38 H 10.000310 8.254364 8.482527 8.257728 8.857436 39 H 8.558320 7.242866 6.880267 7.044925 7.164086 40 H 6.801314 5.117928 4.578771 4.582144 4.735603 41 H 3.866231 3.802877 2.723067 3.875151 3.838121 42 H 5.317317 6.094078 5.431388 6.189477 6.109230 43 H 4.861308 5.049463 4.694528 5.099567 5.379332 44 H 2.727155 1.090495 2.193534 2.810508 4.225312 45 H 3.309752 1.091109 2.181672 2.753610 4.188534 46 H 5.989651 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032128 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451130 2.424764 25 C 4.148633 3.760448 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201494 6.704822 27 C 4.868684 7.214053 6.515480 10.418054 7.307862 28 C 6.128998 8.515351 7.874787 11.750000 8.692423 29 C 6.577152 8.977098 8.523773 12.808450 9.494578 30 C 5.864867 8.202109 7.933818 12.641159 9.044729 31 C 4.514114 6.830388 6.574634 11.406107 7.713062 32 H 6.760686 7.930249 7.035223 8.807473 7.110782 33 H 5.676588 7.563473 7.156860 11.195686 8.010056 34 H 2.411573 4.130463 3.107316 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942312 37 H 4.824471 2.746864 2.727993 4.584371 2.163250 38 H 6.862316 5.077541 4.648186 2.673236 3.408985 39 H 6.175243 5.882382 4.631241 2.673440 3.409785 40 H 3.767089 4.026925 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235672 9.645631 6.838940 42 H 7.644929 10.048612 9.603721 13.823508 10.567166 43 H 6.510230 8.766092 8.639192 13.541786 9.826111 44 H 3.358535 5.079295 4.952738 9.799780 6.063224 45 H 2.559667 3.873051 3.486728 8.044830 4.416084 46 H 2.756277 4.797542 4.168463 8.517324 5.049755 47 H 2.702843 4.532566 4.420773 9.432605 5.596546 48 H 3.435154 5.726782 5.396694 10.188777 6.502491 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967754 8.999350 8.948746 7.848953 6.649166 27 C 8.626411 9.519899 9.267741 8.056529 6.988397 28 C 10.012707 10.904173 10.626537 9.394507 8.353501 29 C 10.779933 11.772542 11.621582 10.443298 9.318884 30 C 10.267464 11.363466 11.376514 10.290894 9.073315 31 C 8.911966 10.034645 10.110560 9.076335 7.823791 32 H 7.870868 8.303514 8.027305 7.276918 6.788532 33 H 9.013803 9.972188 10.032685 9.142586 8.093488 34 H 5.029110 5.919982 5.767523 4.660869 3.470313 35 H 6.798026 8.064150 8.383623 7.524476 6.151318 36 H 2.940065 4.261570 5.278893 5.290527 4.290615 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173514 8.950665 8.566806 7.304549 6.340154 42 H 11.858482 12.838618 12.658134 11.460025 10.359181 43 H 11.003506 12.152392 12.248221 11.207622 9.956463 44 H 7.008759 8.164218 8.485006 7.726923 6.498097 45 H 5.334777 6.432236 6.740323 6.042854 4.862304 46 H 6.414289 7.393184 7.255114 6.088661 4.861364 47 H 6.810867 7.960171 8.092007 7.109728 5.797917 48 H 7.817831 8.910149 8.888493 7.763999 6.487884 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505313 5.409701 6.183876 6.968697 7.043644 33 H 3.030664 3.512078 3.879365 3.860344 3.416330 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102167 36 H 7.271774 8.289728 9.586770 10.019101 9.199821 37 H 8.272261 9.072986 10.446404 11.099578 10.462145 38 H 9.974967 10.538945 11.924222 12.763889 12.310524 39 H 8.074746 8.095902 9.377901 10.519144 10.509582 40 H 5.839965 6.066712 7.409627 8.421520 8.264755 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740052 3.978428 4.908927 4.961399 4.031807 45 H 3.453183 4.464926 5.683817 6.108720 5.414065 46 H 3.329987 3.685401 4.785854 5.490958 5.257440 47 H 4.009112 4.748893 5.679456 6.002246 5.433259 48 H 2.665062 3.207689 3.966855 4.283290 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360994 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989127 4.939237 0.000000 35 H 2.822374 7.099864 4.712153 3.477652 0.000000 36 H 7.829593 8.735622 8.487377 5.170398 5.219459 37 H 9.082719 8.330945 9.187291 5.557947 6.815583 38 H 10.966892 9.052511 10.808156 6.942221 8.936790 39 H 9.373925 7.330120 9.424456 4.961407 8.060589 40 H 7.073567 6.440822 7.518558 2.702754 5.604250 41 H 3.371261 5.056066 4.098357 3.176403 4.531536 42 H 3.392062 7.725350 4.622346 6.934255 6.071687 43 H 2.137792 7.847871 3.938387 6.552724 4.573020 44 H 2.798015 5.163449 2.683089 3.642087 2.564054 45 H 4.096693 4.614388 3.792525 2.553046 3.056117 46 H 4.259935 7.311400 6.160079 2.614716 3.063811 47 H 4.433113 8.530624 6.745532 3.861261 2.517165 48 H 3.079326 7.764578 5.621801 3.716568 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324848 0.000000 38 H 4.726922 2.462430 0.000000 39 H 6.304288 4.964000 4.308053 0.000000 40 H 4.757451 4.302352 4.962821 2.477660 0.000000 41 H 8.185043 8.731385 9.990719 7.242125 5.376631 42 H 11.087235 12.184099 13.834456 11.493618 9.442181 43 H 9.715360 11.115010 13.068763 11.478061 9.187952 44 H 5.965126 7.011275 8.965112 8.253668 6.074913 45 H 4.771743 5.428776 7.244230 6.627713 4.575792 46 H 5.813795 6.860504 8.424264 6.308062 3.967221 47 H 5.432618 7.011652 8.900194 7.514948 5.116646 48 H 6.732038 8.111480 9.907128 8.017528 5.634201 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958046 4.510630 0.000000 45 H 4.539419 7.164354 6.068056 1.773115 0.000000 46 H 3.523770 6.454827 6.092446 4.758595 4.400916 47 H 4.916922 6.925444 6.014079 4.910572 4.845287 48 H 3.563210 5.188128 4.585724 4.419877 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432269605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888183283 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000016 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2801. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2254 856. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2801. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2835 2428. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000284 -0.000003003 -0.000001848 2 9 -0.000000535 -0.000001605 -0.000000966 3 9 0.000002126 0.000002572 0.000001278 4 8 0.000000662 0.000000739 0.000000382 5 7 -0.000002078 0.000000621 0.000000891 6 7 -0.000002346 0.000001535 0.000001256 7 7 -0.000002716 0.000002223 0.000001855 8 7 0.000000380 -0.000000848 -0.000000668 9 7 0.000000095 0.000002078 0.000001229 10 6 -0.000002759 0.000002282 0.000001893 11 6 -0.000002425 0.000001006 0.000001111 12 6 -0.000001360 -0.000000284 0.000000019 13 6 0.000000000 -0.000000173 -0.000000127 14 6 0.000000802 -0.000001253 -0.000000994 15 6 0.000002268 -0.000001204 -0.000001149 16 6 0.000000497 -0.000001716 -0.000001032 17 6 -0.000000326 -0.000002561 -0.000001522 18 6 0.000000053 -0.000001361 -0.000000900 19 6 0.000000336 0.000001354 0.000001099 20 6 0.000000027 -0.000000637 -0.000000478 21 6 -0.000000691 -0.000001040 -0.000000532 22 6 -0.000000838 -0.000000256 -0.000000053 23 6 0.000000088 0.000000765 0.000000374 24 6 0.000000824 0.000001162 0.000000466 25 6 0.000000739 0.000000495 0.000000149 26 6 0.000000538 0.000000118 0.000000011 27 6 0.000001131 0.000001207 0.000000644 28 6 0.000001444 0.000001566 0.000000690 29 6 0.000001115 0.000000803 0.000000331 30 6 0.000000409 -0.000000272 -0.000000190 31 6 0.000000186 -0.000000559 -0.000000456 32 1 -0.000003018 0.000003081 0.000002452 33 1 -0.000002327 0.000000700 0.000000769 34 1 0.000000560 0.000000478 0.000000163 35 1 0.000000358 -0.000002018 -0.000001316 36 1 -0.000000728 -0.000003112 -0.000001876 37 1 -0.000001281 -0.000001879 -0.000000938 38 1 -0.000001216 -0.000000645 -0.000000158 39 1 0.000001430 0.000001984 0.000001023 40 1 0.000001368 0.000000732 0.000000262 41 1 0.000001466 0.000001813 0.000000916 42 1 0.000001356 0.000001080 0.000000458 43 1 0.000000149 -0.000000874 -0.000000575 44 1 -0.000001839 -0.000001041 -0.000000302 45 1 -0.000001705 -0.000000643 -0.000000143 46 1 0.000002725 -0.000000450 -0.000000735 47 1 0.000002740 -0.000001956 -0.000001694 48 1 0.000002600 -0.000001003 -0.000001067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003112 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 0.000000230 RMS 0.000000044 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 91 DE= 2.96D-11 DEPred=-1.23D-11 R=-2.40D+00 Trust test=-2.40D+00 RLast= 7.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00206 0.00280 0.00323 0.00442 0.00795 Eigenvalues --- 0.00869 0.00967 0.01489 0.01608 0.01657 Eigenvalues --- 0.01811 0.01901 0.02047 0.02065 0.02125 Eigenvalues --- 0.02137 0.02157 0.02171 0.02182 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02233 Eigenvalues --- 0.02238 0.02242 0.02290 0.02302 0.02445 Eigenvalues --- 0.02491 0.02576 0.03183 0.03547 0.04688 Eigenvalues --- 0.04807 0.04899 0.05280 0.05522 0.05570 Eigenvalues --- 0.05636 0.06076 0.06411 0.06756 0.07264 Eigenvalues --- 0.07382 0.08478 0.08520 0.09376 0.12823 Eigenvalues --- 0.15301 0.15728 0.15802 0.15931 0.15988 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16034 0.16110 0.16174 0.17091 0.18622 Eigenvalues --- 0.19391 0.20566 0.21312 0.22018 0.22133 Eigenvalues --- 0.22667 0.22960 0.23465 0.23710 0.23992 Eigenvalues --- 0.24342 0.24717 0.24954 0.24977 0.25066 Eigenvalues --- 0.25187 0.25438 0.25805 0.25934 0.27535 Eigenvalues --- 0.28231 0.29635 0.30011 0.30217 0.30677 Eigenvalues --- 0.31956 0.33668 0.34397 0.34470 0.34594 Eigenvalues --- 0.34613 0.34870 0.34899 0.35016 0.35293 Eigenvalues --- 0.35364 0.35392 0.35414 0.35432 0.35461 Eigenvalues --- 0.35659 0.35916 0.36083 0.36704 0.37148 Eigenvalues --- 0.41181 0.41458 0.42275 0.42357 0.42761 Eigenvalues --- 0.43227 0.43830 0.45378 0.46200 0.46524 Eigenvalues --- 0.46835 0.46966 0.47163 0.47435 0.47815 Eigenvalues --- 0.47984 0.48477 0.49511 0.51921 0.52361 Eigenvalues --- 0.53271 0.54278 0.54787 0.56175 0.59499 Eigenvalues --- 0.64112 0.67613 1.25907 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-4.29800236D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05721403D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003674 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 -0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 -0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 -0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11266 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 -0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 -0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 -0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00001 -0.00001 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 -0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09593 0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55337 -0.00000 0.00000 -0.00003 -0.00003 -1.55340 D15 2.59041 -0.00000 0.00000 -0.00003 -0.00003 2.59038 D16 0.54158 -0.00000 0.00000 -0.00003 -0.00003 0.54155 D17 1.48100 -0.00000 0.00000 -0.00003 -0.00003 1.48097 D18 -0.65840 -0.00000 0.00000 -0.00003 -0.00003 -0.65843 D19 -2.70723 -0.00000 0.00000 -0.00003 -0.00003 -2.70726 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00001 0.00001 3.13458 D28 0.01492 0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00002 -0.00002 0.94593 D31 3.06815 -0.00000 0.00000 -0.00002 -0.00002 3.06814 D32 -1.10194 -0.00000 0.00000 -0.00002 -0.00002 -1.10196 D33 3.06661 -0.00000 0.00000 -0.00001 -0.00001 3.06660 D34 -1.09437 -0.00000 0.00000 -0.00001 -0.00001 -1.09438 D35 1.01872 -0.00000 0.00000 -0.00001 -0.00001 1.01871 D36 -1.11841 -0.00000 0.00000 -0.00001 -0.00001 -1.11842 D37 1.00380 -0.00000 0.00000 -0.00001 -0.00001 1.00378 D38 3.11689 0.00000 0.00000 -0.00001 -0.00001 3.11688 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00001 0.00001 -0.03433 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00001 0.00001 2.04067 D51 -1.06194 -0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00001 0.00001 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00002 0.00002 2.33834 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00002 0.00002 -1.81009 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00002 0.00002 0.27575 D68 -2.86785 -0.00000 0.00000 0.00001 0.00001 -2.86783 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 -0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00003 0.00003 2.85480 D74 -0.28468 0.00000 0.00000 0.00003 0.00003 -0.28464 D75 -0.29985 0.00000 0.00000 0.00004 0.00004 -0.29982 D76 2.84389 0.00000 0.00000 0.00004 0.00004 2.84392 D77 3.13309 -0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02811 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03254 D103 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.111197D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995288 7.984982 6.706996 2 9 0 -2.013256 10.796970 2.824110 3 9 0 2.464981 9.474889 0.055321 4 8 0 1.049346 8.394190 4.508630 5 7 0 1.082641 11.161250 5.094719 6 7 0 2.109820 10.877145 5.922009 7 7 0 2.698329 12.493186 4.451705 8 7 0 -0.529508 7.361463 6.476906 9 7 0 3.814730 4.262559 11.911974 10 6 0 3.050890 11.702702 5.498340 11 6 0 1.451443 12.117179 4.223881 12 6 0 -0.144335 10.404390 5.144984 13 6 0 -0.083831 9.167767 4.205476 14 6 0 -1.387563 8.322392 4.373126 15 6 0 -1.376802 7.100113 3.447922 16 6 0 -1.519751 7.874612 5.800606 17 6 0 -2.201350 7.297024 8.062444 18 6 0 -0.888213 7.035640 7.764942 19 6 0 3.015745 4.734981 11.210635 20 6 0 0.111601 6.450100 8.664306 21 6 0 -0.089931 6.416657 10.052580 22 6 0 0.857123 5.851864 10.892017 23 6 0 2.034209 5.314817 10.349166 24 6 0 2.251445 5.349861 8.964347 25 6 0 1.294795 5.913971 8.134135 26 6 0 0.063567 9.644278 2.769429 27 6 0 1.204408 9.322821 2.034215 28 6 0 1.351641 9.799473 0.739519 29 6 0 0.395567 10.598713 0.128769 30 6 0 -0.748006 10.925734 0.851692 31 6 0 -0.893009 10.448041 2.145212 32 1 0 4.024826 11.739380 5.967523 33 1 0 0.788592 12.503990 3.463066 34 1 0 0.848970 7.941042 5.352916 35 1 0 -2.242252 8.957274 4.125860 36 1 0 -2.739497 7.104858 8.980141 37 1 0 -0.985625 6.851317 10.484958 38 1 0 0.697350 5.831348 11.965098 39 1 0 3.163213 4.933222 8.548636 40 1 0 1.454098 5.936188 7.061433 41 1 0 1.973091 8.705223 2.482043 42 1 0 0.544955 10.954403 -0.884960 43 1 0 -1.528252 11.547354 0.425290 44 1 0 -0.975335 11.056848 4.874950 45 1 0 -0.275457 10.079375 6.178275 46 1 0 -0.498787 6.482922 3.651677 47 1 0 -2.274114 6.495445 3.601929 48 1 0 -1.346571 7.413064 2.401009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893717 0.000000 3 F 8.733793 5.428508 0.000000 4 O 4.621616 4.241520 4.796237 0.000000 5 N 5.414575 3.856545 5.490920 2.828645 0.000000 6 N 5.919708 5.157826 6.042391 3.047509 1.349156 7 N 7.604441 5.265478 5.337861 4.418615 2.190427 8 N 2.553779 5.229449 7.393936 2.726429 4.352912 9 N 9.344762 12.619557 13.021921 8.917803 10.076270 10 C 7.199900 5.798055 5.910406 3.991486 2.080886 11 C 6.558531 3.963137 5.038437 3.755451 1.344684 12 C 4.052326 3.005568 5.794581 2.422958 1.442509 13 C 4.016611 2.878394 4.880016 1.405139 2.474951 14 C 2.854046 2.985712 5.900320 2.441730 3.831673 15 C 3.744870 3.802757 5.648769 2.947191 5.025299 16 C 1.735204 4.200386 7.172675 2.922229 4.251200 17 C 1.714895 6.302788 9.520071 4.939675 5.875732 18 C 2.541705 6.310716 8.753976 4.025340 5.294810 19 C 8.183996 11.505319 12.133058 7.885012 9.079552 20 C 3.979910 7.584074 9.423501 4.682787 5.989976 21 C 4.700391 8.668166 10.762228 5.995329 6.961787 22 C 6.075003 9.888593 11.538869 6.873718 7.864420 23 C 6.759514 10.151967 11.111031 6.675654 7.918048 24 C 6.290287 9.249928 9.819989 5.528688 7.079009 25 C 4.972990 7.936199 8.905993 4.399547 6.067701 26 C 5.254931 2.375896 3.627928 2.357818 2.957480 27 C 6.423562 3.626350 2.351210 2.647476 3.572301 28 C 7.602562 4.082040 1.346480 4.033906 4.571057 29 C 7.848730 3.620304 2.356024 4.946770 5.044718 30 C 6.926968 2.346885 3.614200 4.797123 4.627095 31 C 5.594293 1.355584 4.073177 3.684670 3.620973 32 H 7.995270 6.872236 6.520366 4.708731 3.122896 33 H 6.727724 3.342535 4.857824 4.248724 2.133473 34 H 4.076001 4.769017 5.747059 0.978934 3.238983 35 H 2.859140 2.265275 6.244618 3.361279 4.105010 36 H 2.450966 7.214972 10.599813 6.001010 6.794082 37 H 4.426843 8.678294 11.294562 6.499082 7.204716 38 H 6.776529 10.749997 12.579455 7.892463 8.703931 39 H 7.115618 9.692759 9.656638 5.724367 7.419343 40 H 4.911234 7.321519 7.913904 3.566847 5.595285 41 H 6.561537 4.514795 2.592937 2.248800 3.694732 42 H 8.887552 4.508484 2.599922 5.991654 6.007366 43 H 7.369025 2.559814 4.514188 5.767159 5.363712 44 H 4.107671 2.313172 6.129208 3.365007 2.072308 45 H 3.473257 3.845167 6.735426 2.717107 2.046699 46 H 4.221810 4.646450 5.538011 2.604617 5.144904 47 H 3.518559 4.379060 6.626804 3.933539 5.938515 48 H 4.646169 3.474810 4.927606 3.338427 5.215942 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431025 6.391788 0.000000 9 N 9.085105 11.164461 7.616795 0.000000 10 C 1.321610 1.358164 5.711672 9.852607 0.000000 11 C 2.203357 1.322123 5.622911 11.242195 2.086688 12 C 2.430737 3.595059 3.343917 9.959339 3.466978 13 C 3.268113 4.342748 2.936113 9.932268 4.233659 14 C 4.599727 5.839197 2.466888 10.018998 5.691438 15 C 5.704701 6.833704 3.156099 10.326853 6.707645 16 C 4.712083 6.398669 1.304333 8.879889 5.969623 17 C 5.998743 8.002774 2.305024 7.760159 7.319197 18 C 5.209776 7.322953 1.376178 6.856058 6.514252 19 C 8.155762 10.294350 6.471122 1.163372 9.010033 20 C 5.577795 7.807437 2.454857 5.389420 6.800926 21 C 6.465019 8.721720 3.724423 4.831549 7.651675 22 C 7.178000 9.432647 4.867734 3.509079 8.254494 23 C 7.109496 9.313973 5.075017 2.592271 8.085124 24 C 6.310843 8.461131 4.238821 3.509215 7.280858 25 C 5.494621 7.669177 2.858273 4.832111 6.598537 26 C 3.955486 4.229456 4.394130 11.252567 4.539621 27 C 4.283764 4.257614 5.156636 11.401322 4.590588 28 C 5.347374 4.780165 6.511545 12.710152 5.399639 29 C 6.047960 5.251621 7.185708 13.808745 6.091127 30 C 5.820450 5.224388 6.662943 13.694754 6.051994 31 C 4.844100 4.732889 5.331292 12.482493 5.326536 32 H 2.100660 2.150703 6.337791 9.554239 1.081679 33 H 3.230893 2.150493 6.104605 12.184529 3.146807 34 H 3.245660 4.995431 1.870687 8.083823 4.361156 35 H 5.084544 6.084258 3.317759 10.924786 6.118695 36 H 6.862813 8.894423 3.349042 7.722189 8.172618 37 H 6.827121 9.044465 4.066051 5.637504 8.043367 38 H 7.998379 10.238900 5.828094 3.490269 9.046043 39 H 6.583238 8.611273 4.881046 3.490889 7.425818 40 H 5.112857 7.166102 2.511528 5.648130 6.184309 41 H 4.070541 4.330612 4.901798 10.585485 4.386864 42 H 6.984955 5.956917 8.262007 14.806543 6.898274 43 H 6.625607 5.913595 7.425715 14.613679 6.835826 44 H 3.262944 3.967117 4.052270 10.891592 4.125073 45 H 2.528173 4.201301 2.746046 9.134565 3.763255 46 H 5.591819 6.854552 2.958834 9.579610 6.576966 47 H 6.618228 7.837105 3.472626 10.541188 7.685543 48 H 6.028594 6.809862 4.157306 11.270455 6.879835 11 12 13 14 15 11 C 0.000000 12 C 2.515668 0.000000 13 C 3.325122 1.554211 0.000000 14 C 4.741586 2.544818 1.562844 0.000000 15 C 5.811371 3.913725 2.553596 1.532998 0.000000 16 C 5.414188 2.953199 2.505704 1.501892 2.481009 17 C 7.163194 4.732716 4.781189 3.914677 4.691744 18 C 6.620811 4.331975 4.226440 3.661898 4.345059 19 C 10.283901 8.883717 8.850380 8.888767 9.227570 20 C 7.323137 5.299768 5.225426 4.916014 5.463381 21 C 8.297320 6.323723 6.461987 6.129590 6.763480 22 C 9.169047 7.399784 7.522662 7.323801 7.871665 23 C 9.172288 7.598244 7.554882 7.514458 7.902497 24 C 8.301121 6.773150 6.532746 6.569447 6.830704 25 C 7.334468 5.583008 5.284143 5.209676 5.523130 26 C 3.186984 2.502850 1.520205 2.534760 3.001299 27 C 3.558666 3.558902 2.529422 3.631759 3.688040 28 C 4.185989 4.691694 3.804272 4.784151 4.697487 29 C 4.493391 5.048928 4.347065 5.135733 5.137924 30 C 4.198664 4.366758 3.844404 4.425711 4.665958 31 C 3.550119 3.092095 2.557061 3.118745 3.624877 32 H 3.131345 4.454288 5.157429 6.596353 7.553064 33 H 1.080664 2.847371 3.527418 4.801003 5.821602 34 H 4.367816 2.664203 1.921352 2.471335 3.047988 35 H 4.861892 2.744816 2.170121 1.093028 2.158159 36 H 8.081420 5.685965 5.839998 4.953251 5.697579 37 H 8.536375 6.468958 6.753597 6.299215 7.052290 38 H 10.000338 8.254399 8.482551 8.257736 8.857435 39 H 8.558207 7.242817 6.880240 7.044922 7.164108 40 H 6.801202 5.117870 4.578735 4.582139 4.735629 41 H 3.866208 3.802883 2.723067 3.875145 3.838109 42 H 5.317333 6.094084 5.431388 6.189473 6.109220 43 H 4.861335 5.049466 4.694528 5.099567 5.379330 44 H 2.727168 1.090495 2.193536 2.810518 4.225320 45 H 3.309756 1.091108 2.181671 2.753604 4.188531 46 H 5.989630 4.211118 2.772594 2.166578 1.092407 47 H 6.772776 4.711351 3.507551 2.172200 1.092936 48 H 5.768921 4.233534 2.815954 2.172051 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726347 6.610087 5.692691 0.000000 20 C 3.590449 2.535598 1.466745 4.226048 0.000000 21 C 4.716917 3.032124 2.500736 3.716767 1.403224 22 C 5.971893 4.410128 3.771753 2.451243 2.424126 23 C 6.314474 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942899 3.760037 2.451131 2.424765 25 C 4.148632 3.760453 2.481929 3.717061 1.403020 26 C 3.850539 6.217352 5.715421 10.201496 6.704824 27 C 4.868680 7.214054 6.515481 10.418057 7.307863 28 C 6.128995 8.515351 7.874787 11.750004 8.692425 29 C 6.577150 8.977100 8.523774 12.808453 9.494579 30 C 5.864868 8.202115 7.933821 12.641161 9.044731 31 C 4.514116 6.830395 6.574638 11.406109 7.713065 32 H 6.760668 7.930226 7.035186 8.807388 7.110729 33 H 5.676590 7.563500 7.156861 11.195649 8.010044 34 H 2.411572 4.130466 3.107318 7.020442 3.705661 35 H 2.121070 4.272563 4.332322 9.781019 5.694211 36 H 3.491381 1.081063 2.215570 6.611674 2.942315 37 H 4.824477 2.746856 2.727994 4.584370 2.163250 38 H 6.862319 5.077536 4.648187 2.673236 3.408985 39 H 6.175241 5.882387 4.631241 2.673441 3.409786 40 H 3.767088 4.026934 2.681444 4.593204 2.153046 41 H 4.889040 7.109842 6.235671 9.645635 6.838940 42 H 7.644927 10.048614 9.603722 13.823511 10.567168 43 H 6.510233 8.766099 8.639196 13.541788 9.826114 44 H 3.358548 5.079321 4.952752 9.799777 6.063231 45 H 2.559664 3.873065 3.486733 8.044825 4.416085 46 H 2.756278 4.797535 4.168465 8.517340 5.049763 47 H 2.702841 4.532551 4.420770 9.432617 5.596549 48 H 3.435154 5.726775 5.396695 10.188791 6.502497 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403082 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418800 2.793085 2.410826 1.386597 0.000000 26 C 7.967772 8.999366 8.948748 7.848939 6.649150 27 C 8.626429 9.519916 9.267744 8.056514 6.988380 28 C 10.012725 10.904190 10.626540 9.394492 8.353484 29 C 10.779950 11.772558 11.621584 10.443284 9.318868 30 C 10.267482 11.363482 11.376516 10.290881 9.073301 31 C 8.911984 10.034660 10.110562 9.076323 7.823777 32 H 7.870851 8.303483 8.027227 7.276798 6.788422 33 H 9.013830 9.972201 10.032654 9.142516 8.093422 34 H 5.029128 5.919997 5.767526 4.660857 3.470296 35 H 6.798031 8.064154 8.383624 7.524473 6.151314 36 H 2.940059 4.261566 5.278897 5.290536 4.290624 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159207 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173532 8.950681 8.566809 7.304533 6.340135 42 H 11.858499 12.838635 12.658136 11.460011 10.359165 43 H 11.003524 12.152407 12.248223 11.207610 9.956450 44 H 7.008791 8.164242 8.485005 7.726899 6.498073 45 H 5.334807 6.432259 6.740320 6.042825 4.862271 46 H 6.414290 7.393189 7.255129 6.088683 4.861386 47 H 6.810856 7.960165 8.092017 7.109752 5.797941 48 H 7.817833 8.910153 8.888505 7.764015 6.487899 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397743 1.386510 32 H 5.505346 5.409753 6.183946 6.968766 7.043698 33 H 3.030634 3.512030 3.879322 3.860322 3.416328 34 H 3.192535 3.612399 4.998987 5.878819 5.632028 35 H 2.762007 4.048218 5.009258 5.062524 4.102168 36 H 7.271779 8.289730 9.586772 10.019103 9.199826 37 H 8.272293 9.073017 10.446435 11.099609 10.462177 38 H 9.974991 10.538971 11.924249 12.763915 12.310549 39 H 8.074719 8.095874 9.377872 10.519117 10.509557 40 H 5.839932 6.066674 7.409592 8.421488 8.264727 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383432 2.165392 1.084902 44 H 2.740053 3.978430 4.908930 4.961401 4.031808 45 H 3.453184 4.464931 5.683824 6.108724 5.414066 46 H 3.329982 3.685388 4.785839 5.490946 5.257434 47 H 4.009110 4.748883 5.679444 6.002237 5.433256 48 H 2.665060 3.207679 3.966843 4.283279 3.885552 31 32 33 34 35 31 C 0.000000 32 H 6.361032 0.000000 33 H 2.965037 4.162949 0.000000 34 H 4.428194 4.989106 4.939198 0.000000 35 H 2.822377 7.099867 4.712166 3.477650 0.000000 36 H 7.829600 8.735602 8.487412 5.170402 5.219458 37 H 9.082751 8.330967 9.187357 5.557976 6.815592 38 H 10.966916 9.052505 10.808193 6.942243 8.936796 39 H 9.373900 7.329960 9.424350 4.961383 8.060583 40 H 7.073539 6.440677 7.518455 2.702711 5.604244 41 H 3.371261 5.056115 4.098301 3.176402 4.531531 42 H 3.392062 7.725427 4.622327 6.934254 6.071685 43 H 2.137792 7.847924 3.938401 6.552723 4.573022 44 H 2.798016 5.163446 2.683110 3.642085 2.564064 45 H 4.096692 4.614377 3.792535 2.553042 3.056109 46 H 4.259932 7.311401 6.160047 2.614724 3.063811 47 H 4.433113 8.530624 6.745522 3.861264 2.517165 48 H 3.079325 7.764596 5.621781 3.716574 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324828 0.000000 38 H 4.726914 2.462428 0.000000 39 H 6.304299 4.963999 4.308053 0.000000 40 H 4.757465 4.302352 4.962821 2.477658 0.000000 41 H 8.185043 8.731415 9.990745 7.242094 5.376589 42 H 11.087237 12.184130 13.834482 11.493591 9.442149 43 H 9.715367 11.115041 13.068787 11.478037 9.187926 44 H 5.965155 7.011332 8.965150 8.253626 6.074866 45 H 4.771760 5.428832 7.244267 6.627666 4.575732 46 H 5.813786 6.860500 8.424266 6.308092 3.967255 47 H 5.432599 7.011629 8.900181 7.514983 5.116688 48 H 6.732029 8.111478 9.907131 8.017549 5.634222 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466470 5.958048 4.510631 0.000000 45 H 4.539426 7.164359 6.068055 1.773115 0.000000 46 H 3.523755 6.454814 6.092442 4.758602 4.400915 47 H 4.916910 6.925433 6.014078 4.910581 4.845281 48 H 3.563201 5.188116 4.585720 4.419883 4.745971 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326836 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8430446515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7886360624 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000026 -0.000010 0.000015 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2914 2777. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2390 71. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000172 -0.000003067 -0.000001849 2 9 -0.000000336 -0.000001698 -0.000000984 3 9 0.000002285 0.000002568 0.000001163 4 8 0.000000691 0.000000742 0.000000095 5 7 -0.000002281 0.000001092 0.000000587 6 7 -0.000001821 0.000001369 0.000001313 7 7 -0.000002928 0.000002086 0.000001720 8 7 0.000000209 -0.000000809 -0.000000670 9 7 0.000000055 0.000002099 0.000001173 10 6 -0.000002712 0.000002226 0.000002147 11 6 -0.000002487 0.000001084 0.000001283 12 6 -0.000001551 -0.000000735 -0.000000166 13 6 0.000000280 0.000000021 -0.000000264 14 6 0.000000732 -0.000001391 -0.000000857 15 6 0.000002338 -0.000000961 -0.000000932 16 6 0.000000396 -0.000001746 -0.000001210 17 6 -0.000000513 -0.000002413 -0.000001701 18 6 0.000000134 -0.000001472 -0.000000705 19 6 0.000000253 0.000001419 0.000001012 20 6 0.000000061 -0.000000655 -0.000000255 21 6 -0.000000717 -0.000000943 -0.000000776 22 6 -0.000000325 -0.000000467 -0.000000187 23 6 -0.000000177 0.000000863 0.000000540 24 6 0.000000759 0.000001138 0.000000606 25 6 0.000000765 0.000000395 0.000000187 26 6 0.000000407 0.000000173 0.000000080 27 6 0.000001376 0.000001230 0.000000433 28 6 0.000001108 0.000001556 0.000001104 29 6 0.000001236 0.000000836 0.000000182 30 6 0.000000592 -0.000000301 -0.000000310 31 6 -0.000000172 -0.000000542 -0.000000162 32 1 -0.000002999 0.000003124 0.000002417 33 1 -0.000002292 0.000000700 0.000000868 34 1 0.000000639 0.000000247 0.000000485 35 1 0.000000298 -0.000001953 -0.000001365 36 1 -0.000000582 -0.000003150 -0.000001815 37 1 -0.000001292 -0.000001797 -0.000000943 38 1 -0.000001201 -0.000000598 -0.000000195 39 1 0.000001375 0.000001943 0.000001045 40 1 0.000001317 0.000000725 0.000000193 41 1 0.000001419 0.000001841 0.000000899 42 1 0.000001326 0.000001084 0.000000498 43 1 0.000000099 -0.000000869 -0.000000575 44 1 -0.000001899 -0.000000980 -0.000000521 45 1 -0.000001721 -0.000000513 -0.000000013 46 1 0.000002715 -0.000000463 -0.000000756 47 1 0.000002708 -0.000002029 -0.000001728 48 1 0.000002605 -0.000001006 -0.000001092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003150 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 0.000000413 RMS 0.000000085 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= -3.46D-11 DEPred=-2.11D-11 R= 1.64D+00 Trust test= 1.64D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00232 0.00294 0.00338 0.00473 0.00693 Eigenvalues --- 0.00879 0.00969 0.01494 0.01609 0.01656 Eigenvalues --- 0.01811 0.01902 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 0.02233 Eigenvalues --- 0.02239 0.02242 0.02290 0.02305 0.02441 Eigenvalues --- 0.02492 0.02604 0.03183 0.03548 0.04691 Eigenvalues --- 0.04815 0.04903 0.05275 0.05508 0.05557 Eigenvalues --- 0.05635 0.06066 0.06457 0.06717 0.07228 Eigenvalues --- 0.07338 0.08476 0.08511 0.09365 0.12802 Eigenvalues --- 0.14997 0.15715 0.15781 0.15911 0.15987 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16015 Eigenvalues --- 0.16029 0.16117 0.16149 0.16986 0.18598 Eigenvalues --- 0.19318 0.20597 0.21242 0.22015 0.22176 Eigenvalues --- 0.22729 0.22959 0.23436 0.23712 0.23981 Eigenvalues --- 0.24349 0.24714 0.24950 0.24977 0.25074 Eigenvalues --- 0.25183 0.25476 0.25809 0.25923 0.27536 Eigenvalues --- 0.28121 0.29614 0.29966 0.30233 0.30673 Eigenvalues --- 0.31948 0.33697 0.34393 0.34468 0.34589 Eigenvalues --- 0.34620 0.34867 0.34892 0.35012 0.35292 Eigenvalues --- 0.35364 0.35392 0.35417 0.35431 0.35458 Eigenvalues --- 0.35658 0.35916 0.36080 0.36714 0.37145 Eigenvalues --- 0.41003 0.41431 0.42194 0.42305 0.42848 Eigenvalues --- 0.43123 0.43729 0.45378 0.46263 0.46497 Eigenvalues --- 0.46823 0.46974 0.47173 0.47383 0.47823 Eigenvalues --- 0.47979 0.48369 0.49540 0.51949 0.52274 Eigenvalues --- 0.53221 0.54242 0.54877 0.56197 0.59481 Eigenvalues --- 0.63886 0.67565 1.25886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.07251509D-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= 2.31919096D-03 Quartic linear search produced a step of -0.19892. Iteration 1 RMS(Cart)= 0.00001097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 -0.00000 -0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 0.00000 -0.00000 0.00000 0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 -0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 -0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 -0.00000 0.00000 -0.00000 2.49845 R13 2.46483 -0.00000 -0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 0.00000 -0.00000 0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 -0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 -0.00000 -0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 -0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 -0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 -0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 -0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 -0.00000 0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 -0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 -0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 -0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05115 R37 2.65144 -0.00000 -0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 -0.00000 0.00000 0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 -0.00000 -0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 -0.00000 0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 -0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 -0.00000 -0.00000 -0.00000 1.91559 A4 2.11266 0.00000 0.00000 -0.00000 0.00000 2.11266 A5 2.25087 -0.00000 -0.00000 0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 -0.00000 0.00000 0.00000 1.78648 A7 1.78450 0.00000 -0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 -0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 -0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 -0.00000 0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 -0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 -0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 -0.00000 -0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 -0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 -0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 -0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 -0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 -0.00000 0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A31 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 0.00000 0.00000 -0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 0.00000 -0.00000 0.00000 0.00000 1.92831 A36 1.89760 -0.00000 -0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 -0.00000 -0.00000 -0.00000 1.89459 A38 1.89237 -0.00000 -0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 -0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14515 0.00000 -0.00000 0.00000 0.00000 2.14515 A42 1.92651 0.00000 -0.00000 0.00000 0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 -0.00000 -0.00000 -0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 -0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 -0.00000 0.00000 0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 -0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 -0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 0.00000 -0.00000 0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 -0.00000 0.00000 2.07812 A54 2.08857 0.00000 -0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 -0.00000 0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 -0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 0.00000 -0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 -0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 -0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 -0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 -0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 -0.00000 -0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 -0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 -0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 -0.00000 -0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 -0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08159 -0.00000 -0.00000 -0.00000 -0.00000 2.08159 A81 2.08322 -0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 -0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 -0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D3 0.00744 -0.00000 -0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 0.00000 0.00000 -0.00000 -0.00000 -0.82475 D7 -2.93202 -0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 -0.00000 -0.00000 -0.00000 3.06149 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09593 D14 -1.55340 0.00000 0.00001 -0.00001 -0.00000 -1.55340 D15 2.59038 0.00000 0.00001 -0.00001 0.00000 2.59038 D16 0.54155 0.00000 0.00001 -0.00001 0.00000 0.54155 D17 1.48097 0.00000 0.00001 -0.00001 -0.00000 1.48097 D18 -0.65843 0.00000 0.00001 -0.00001 -0.00000 -0.65843 D19 -2.70726 0.00000 0.00001 -0.00001 -0.00000 -2.70726 D20 -0.00448 -0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 -0.00000 -0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 -0.00000 -0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 -0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 -0.00000 -0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 -0.00000 -0.00000 -0.00000 -0.00000 3.13458 D28 0.01492 0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 0.00000 -0.00000 0.00000 0.00000 -3.13813 D30 0.94593 0.00000 0.00000 -0.00001 -0.00001 0.94592 D31 3.06814 0.00000 0.00000 -0.00001 -0.00001 3.06813 D32 -1.10196 0.00000 0.00000 -0.00001 -0.00001 -1.10196 D33 3.06660 -0.00000 0.00000 -0.00001 -0.00001 3.06659 D34 -1.09438 0.00000 0.00000 -0.00001 -0.00001 -1.09439 D35 1.01871 -0.00000 0.00000 -0.00001 -0.00001 1.01870 D36 -1.11842 -0.00000 0.00000 -0.00001 -0.00001 -1.11843 D37 1.00378 0.00000 0.00000 -0.00001 -0.00001 1.00378 D38 3.11688 -0.00000 0.00000 -0.00001 -0.00001 3.11687 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 0.00000 0.00000 -0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 -0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 -0.00000 0.00000 -1.06535 D48 -0.03433 -0.00000 -0.00000 -0.00000 -0.00000 -0.03433 D49 -3.13695 -0.00000 -0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 -0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 -0.00000 0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 -0.00000 -0.00000 -0.00000 -2.14163 D53 1.03894 -0.00000 -0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98309 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 -0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33834 -0.00000 -0.00000 0.00000 -0.00000 2.33834 D64 -0.80525 -0.00000 -0.00000 0.00000 0.00000 -0.80524 D65 -1.81009 -0.00000 -0.00000 0.00000 -0.00000 -1.81009 D66 1.32951 -0.00000 -0.00000 0.00001 0.00000 1.32951 D67 0.27575 -0.00000 -0.00000 0.00000 -0.00000 0.27575 D68 -2.86783 0.00000 -0.00000 0.00001 0.00000 -2.86783 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 -0.00000 0.00000 3.13998 D71 3.10082 0.00000 -0.00000 0.00000 0.00000 3.10082 D72 -0.02834 -0.00000 -0.00000 -0.00000 -0.00000 -0.02834 D73 2.85480 -0.00000 -0.00001 -0.00000 -0.00001 2.85479 D74 -0.28464 -0.00000 -0.00001 -0.00000 -0.00001 -0.28465 D75 -0.29982 -0.00000 -0.00001 -0.00000 -0.00001 -0.29982 D76 2.84392 -0.00000 -0.00001 -0.00000 -0.00001 2.84391 D77 3.13310 0.00000 -0.00000 0.00000 0.00000 3.13310 D78 -0.02811 -0.00000 -0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 -0.00000 0.00000 0.00000 -0.01063 D80 3.11135 -0.00000 -0.00000 -0.00000 -0.00000 3.11135 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 -0.00000 -0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 -0.00000 -0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 -0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 -0.00000 0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 -0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 -0.00000 0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 0.00000 0.00000 0.00000 0.00000 0.03254 D103 0.00103 0.00000 -0.00000 0.00000 0.00000 0.00103 D104 3.13714 -0.00000 -0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 -0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 -0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 -0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 -0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 -0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 -0.00000 0.00000 0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D121 3.13075 -0.00000 -0.00000 0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 -0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 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=-7.471748D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995290 7.984978 6.706993 2 9 0 -2.013261 10.796964 2.824109 3 9 0 2.464984 9.474903 0.055322 4 8 0 1.049344 8.394186 4.508625 5 7 0 1.082639 11.161242 5.094726 6 7 0 2.109812 10.877133 5.922023 7 7 0 2.698338 12.493170 4.451722 8 7 0 -0.529510 7.361460 6.476902 9 7 0 3.814737 4.262574 11.911972 10 6 0 3.050888 11.702686 5.498360 11 6 0 1.451451 12.117168 4.223890 12 6 0 -0.144340 10.404385 5.144982 13 6 0 -0.083833 9.167763 4.205473 14 6 0 -1.387565 8.322387 4.373122 15 6 0 -1.376806 7.100111 3.447916 16 6 0 -1.519753 7.874607 5.800602 17 6 0 -2.201349 7.297024 8.062442 18 6 0 -0.888213 7.035640 7.764939 19 6 0 3.015751 4.734993 11.210634 20 6 0 0.111602 6.450103 8.664304 21 6 0 -0.089924 6.416673 10.052579 22 6 0 0.857132 5.851883 10.892016 23 6 0 2.034213 5.314826 10.349164 24 6 0 2.251443 5.349857 8.964344 25 6 0 1.294792 5.913965 8.134132 26 6 0 0.063565 9.644278 2.769426 27 6 0 1.204408 9.322825 2.034214 28 6 0 1.351641 9.799481 0.739520 29 6 0 0.395566 10.598721 0.128770 30 6 0 -0.748009 10.925737 0.851693 31 6 0 -0.893012 10.448040 2.145211 32 1 0 4.024822 11.739361 5.967549 33 1 0 0.788607 12.503982 3.463070 34 1 0 0.848971 7.941038 5.352913 35 1 0 -2.242254 8.957271 4.125857 36 1 0 -2.739494 7.104861 8.980140 37 1 0 -0.985614 6.851341 10.484957 38 1 0 0.697364 5.831377 11.965098 39 1 0 3.163207 4.933210 8.548633 40 1 0 1.454090 5.936172 7.061428 41 1 0 1.973092 8.705228 2.482041 42 1 0 0.544955 10.954415 -0.884957 43 1 0 -1.528255 11.547356 0.425291 44 1 0 -0.975335 11.056846 4.874941 45 1 0 -0.275470 10.079371 6.178272 46 1 0 -0.498790 6.482919 3.651670 47 1 0 -2.274117 6.495441 3.601923 48 1 0 -1.346576 7.413062 2.401004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893714 0.000000 3 F 8.733795 5.428508 0.000000 4 O 4.621616 4.241520 4.796237 0.000000 5 N 5.414569 3.856553 5.490920 2.828643 0.000000 6 N 5.919696 5.157833 6.042398 3.047509 1.349157 7 N 7.604436 5.265492 5.337857 4.418607 2.190427 8 N 2.553779 5.229446 7.393938 2.726429 4.352904 9 N 9.344761 12.619552 13.021918 8.917800 10.076250 10 C 7.199890 5.798066 5.910411 3.991482 2.080886 11 C 6.558529 3.963151 5.038429 3.755445 1.344683 12 C 4.052324 3.005568 5.794578 2.422959 1.442510 13 C 4.016611 2.878394 4.880015 1.405139 2.474952 14 C 2.854045 2.985710 5.900324 2.441730 3.831673 15 C 3.744871 3.802753 5.648777 2.947192 5.025299 16 C 1.735205 4.200384 7.172678 2.922230 4.251196 17 C 1.714895 6.302784 9.520072 4.939674 5.875720 18 C 2.541705 6.310713 8.753978 4.025339 5.294798 19 C 8.183996 11.505314 12.133057 7.885009 9.079533 20 C 3.979910 7.584070 9.423502 4.682786 5.989960 21 C 4.700391 8.668157 10.762224 5.995324 6.961763 22 C 6.075004 9.888585 11.538864 6.873713 7.864395 23 C 6.759513 10.151963 11.111030 6.675651 7.918030 24 C 6.290286 9.249928 9.819994 5.528689 7.079000 25 C 4.972989 7.936198 8.905998 4.399550 6.067694 26 C 5.254931 2.375896 3.627928 2.357818 2.957484 27 C 6.423563 3.626350 2.351210 2.647476 3.572302 28 C 7.602563 4.082040 1.346480 4.033906 4.571058 29 C 7.848731 3.620304 2.356024 4.946770 5.044722 30 C 6.926967 2.346885 3.614200 4.797123 4.627101 31 C 5.594291 1.355584 4.073177 3.684670 3.620979 32 H 7.995257 6.872247 6.520375 4.708728 3.122896 33 H 6.727727 3.342551 4.857808 4.248717 2.133473 34 H 4.076003 4.769018 5.747060 0.978935 3.238977 35 H 2.859139 2.265272 6.244621 3.361279 4.105010 36 H 2.450967 7.214968 10.599814 6.001009 6.794069 37 H 4.426844 8.678283 11.294555 6.499074 7.204686 38 H 6.776530 10.749987 12.579448 7.892456 8.703901 39 H 7.115617 9.692761 9.656646 5.724371 7.419340 40 H 4.911232 7.321523 7.913915 3.566855 5.595288 41 H 6.561539 4.514795 2.592937 2.248800 3.694730 42 H 8.887553 4.508484 2.599922 5.991654 6.007370 43 H 7.369024 2.559814 4.514188 5.767159 5.363719 44 H 4.107676 2.313168 6.129197 3.365007 2.072308 45 H 3.473247 3.845161 6.735427 2.717113 2.046699 46 H 4.221811 4.646446 5.538017 2.604618 5.144904 47 H 3.518560 4.379056 6.626812 3.933539 5.938515 48 H 4.646169 3.474806 4.927615 3.338429 5.215944 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431012 6.391776 0.000000 9 N 9.085078 11.164426 7.616794 0.000000 10 C 1.321610 1.358164 5.711658 9.852571 0.000000 11 C 2.203357 1.322123 5.622903 11.242170 2.086689 12 C 2.430737 3.595059 3.343914 9.959332 3.466979 13 C 3.268114 4.342746 2.936112 9.932264 4.233659 14 C 4.599725 5.839196 2.466887 10.018997 5.691436 15 C 5.704700 6.833704 3.156101 10.326857 6.707644 16 C 4.712075 6.398663 1.304333 8.879888 5.969614 17 C 5.998723 8.002760 2.305024 7.760159 7.319178 18 C 5.209756 7.322936 1.376178 6.856057 6.514232 19 C 8.155735 10.294317 6.471122 1.163372 9.009997 20 C 5.577772 7.807414 2.454857 5.389419 6.800899 21 C 6.464985 8.721687 3.724422 4.831549 7.651636 22 C 7.177964 9.432610 4.867733 3.509080 8.254452 23 C 7.109469 9.313942 5.075017 2.592271 8.085090 24 C 6.310828 8.461111 4.238821 3.509214 7.280837 25 C 5.494608 7.669161 2.858274 4.832110 6.598519 26 C 3.955493 4.229460 4.394129 11.252563 4.539628 27 C 4.283771 4.257612 5.156637 11.401319 4.590593 28 C 5.347382 4.780166 6.511546 12.710149 5.399647 29 C 6.047969 5.251628 7.185709 13.808742 6.091139 30 C 5.820460 5.224400 6.662942 13.694750 6.052007 31 C 4.844108 4.732900 5.331291 12.482489 5.326547 32 H 2.100660 2.150703 6.337775 9.554195 1.081679 33 H 3.230893 2.150493 6.104601 12.184507 3.146808 34 H 3.245652 4.995419 1.870688 8.083819 4.361145 35 H 5.084542 6.084260 3.317758 10.924784 6.118695 36 H 6.862790 8.894407 3.349041 7.722188 8.172595 37 H 6.827080 9.044427 4.066049 5.637504 8.043323 38 H 7.998338 10.238857 5.828092 3.490270 9.045995 39 H 6.583231 8.611259 4.881047 3.490888 7.425805 40 H 5.112857 7.166097 2.511530 5.648129 6.184305 41 H 4.070545 4.330604 4.901800 10.585483 4.386865 42 H 6.984965 5.956926 8.262008 14.806540 6.898286 43 H 6.625617 5.913611 7.425714 14.613674 6.835841 44 H 3.262945 3.967116 4.052273 10.891590 4.125073 45 H 2.528173 4.201302 2.746044 9.134563 3.763256 46 H 5.591818 6.854548 2.958837 9.579616 6.576963 47 H 6.618226 7.837105 3.472628 10.541193 7.685541 48 H 6.028597 6.809865 4.157308 11.270459 6.879838 11 12 13 14 15 11 C 0.000000 12 C 2.515668 0.000000 13 C 3.325121 1.554211 0.000000 14 C 4.741587 2.544817 1.562845 0.000000 15 C 5.811371 3.913723 2.553596 1.532997 0.000000 16 C 5.414185 2.953197 2.505704 1.501892 2.481009 17 C 7.163185 4.732711 4.781187 3.914677 4.691747 18 C 6.620799 4.331970 4.226438 3.661898 4.345062 19 C 10.283877 8.883711 8.850376 8.888766 9.227574 20 C 7.323121 5.299762 5.225423 4.916014 5.463385 21 C 8.297294 6.323711 6.461980 6.129588 6.763484 22 C 9.169019 7.399772 7.522655 7.323800 7.871669 23 C 9.172266 7.598238 7.554879 7.514458 7.902501 24 C 8.301108 6.773149 6.532747 6.569447 6.830707 25 C 7.334457 5.583009 5.284144 5.209677 5.523133 26 C 3.186986 2.502848 1.520204 2.534761 3.001300 27 C 3.558661 3.558900 2.529422 3.631762 3.688045 28 C 4.185985 4.691690 3.804272 4.784153 4.697492 29 C 4.493393 5.048925 4.347064 5.135735 5.137928 30 C 4.198672 4.366756 3.844404 4.425712 4.665959 31 C 3.550127 3.092093 2.557060 3.118745 3.624876 32 H 3.131345 4.454288 5.157429 6.596351 7.553064 33 H 1.080664 2.847371 3.527417 4.801005 5.821603 34 H 4.367807 2.664203 1.921353 2.471338 3.047991 35 H 4.861895 2.744813 2.170121 1.093028 2.158159 36 H 8.081409 5.685959 5.839996 4.953252 5.697582 37 H 8.536345 6.468941 6.753587 6.299212 7.052295 38 H 10.000305 8.254384 8.482542 8.257733 8.857440 39 H 8.558199 7.242821 6.880244 7.044923 7.164111 40 H 6.801201 5.117877 4.578741 4.582141 4.735630 41 H 3.866198 3.802881 2.723067 3.875148 3.838115 42 H 5.317335 6.094081 5.431388 6.189475 6.109224 43 H 4.861347 5.049464 4.694528 5.099567 5.379330 44 H 2.727167 1.090495 2.193535 2.810520 4.225320 45 H 3.309756 1.091108 2.181671 2.753600 4.188528 46 H 5.989628 4.211118 2.772594 2.166578 1.092407 47 H 6.772777 4.711350 3.507551 2.172200 1.092936 48 H 5.768924 4.233532 2.815955 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692691 0.000000 20 C 3.590449 2.535598 1.466745 4.226048 0.000000 21 C 4.716916 3.032125 2.500736 3.716767 1.403224 22 C 5.971892 4.410128 3.771753 2.451243 2.424125 23 C 6.314474 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760037 2.451131 2.424764 25 C 4.148632 3.760452 2.481929 3.717061 1.403020 26 C 3.850539 6.217350 5.715419 10.201493 6.704822 27 C 4.868682 7.214054 6.515481 10.418054 7.307862 28 C 6.128996 8.515352 7.874788 11.750002 8.692424 29 C 6.577151 8.977100 8.523774 12.808450 9.494578 30 C 5.864868 8.202113 7.933819 12.641158 9.044729 31 C 4.514116 6.830393 6.574636 11.406105 7.713062 32 H 6.760658 7.930204 7.035162 8.807345 7.110697 33 H 5.676591 7.563495 7.156854 11.195629 8.010032 34 H 2.411574 4.130466 3.107318 7.020439 3.705660 35 H 2.121070 4.272562 4.332321 9.781018 5.694210 36 H 3.491381 1.081063 2.215569 6.611673 2.942314 37 H 4.824475 2.746858 2.727994 4.584370 2.163250 38 H 6.862318 5.077537 4.648186 2.673236 3.408985 39 H 6.175241 5.882386 4.631241 2.673441 3.409786 40 H 3.767088 4.026932 2.681444 4.593204 2.153046 41 H 4.889043 7.109843 6.235672 9.645633 6.838941 42 H 7.644929 10.048614 9.603722 13.823508 10.567167 43 H 6.510232 8.766097 8.639194 13.541784 9.826111 44 H 3.358554 5.079323 4.952754 9.799775 6.063232 45 H 2.559659 3.873055 3.486727 8.044823 4.416080 46 H 2.756278 4.797540 4.168469 8.517346 5.049768 47 H 2.702841 4.532556 4.420775 9.432622 5.596554 48 H 3.435154 5.726778 5.396698 10.188795 6.502500 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967766 8.999359 8.948745 7.848940 6.649152 27 C 8.626424 9.519911 9.267742 8.056517 6.988383 28 C 10.012720 10.904185 10.626538 9.394495 8.353488 29 C 10.779945 11.772552 11.621582 10.443286 9.318872 30 C 10.267475 11.363475 11.376513 10.290882 9.073302 31 C 8.911977 10.034653 10.110558 9.076323 7.823778 32 H 7.870807 8.303435 8.027187 7.276772 6.788400 33 H 9.013810 9.972179 10.032636 9.142505 8.093415 34 H 5.029123 5.919992 5.767523 4.660857 3.470297 35 H 6.798028 8.064151 8.383622 7.524473 6.151315 36 H 2.940059 4.261566 5.278895 5.290533 4.290621 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173528 8.950677 8.566808 7.304536 6.340140 42 H 11.858494 12.838629 12.658134 11.460014 10.359168 43 H 11.003517 12.152400 12.248219 11.207611 9.956451 44 H 7.008786 8.164237 8.485004 7.726903 6.498079 45 H 5.334795 6.432249 6.740317 6.042829 4.862275 46 H 6.414296 7.393196 7.255135 6.088688 4.861390 47 H 6.810864 7.960172 8.092022 7.109755 5.797943 48 H 7.817837 8.910157 8.888509 7.764019 6.487902 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505354 5.409761 6.183957 6.968780 7.043712 33 H 3.030633 3.512020 3.879311 3.860318 3.416334 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048220 5.009260 5.062525 4.102168 36 H 7.271777 8.289730 9.586772 10.019103 9.199824 37 H 8.272284 9.073009 10.446427 11.099600 10.462167 38 H 9.974983 10.538964 11.924241 12.763906 12.310539 39 H 8.074724 8.095880 9.377879 10.519123 10.509561 40 H 5.839939 6.066683 7.409600 8.421495 8.264733 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740046 3.978422 4.908920 4.961390 4.031798 45 H 3.453183 4.464932 5.683823 6.108722 5.414062 46 H 3.329983 3.685392 4.785844 5.490949 5.257434 47 H 4.009112 4.748888 5.679450 6.002241 5.433258 48 H 2.665062 3.207685 3.966850 4.283284 3.885554 31 32 33 34 35 31 C 0.000000 32 H 6.361043 0.000000 33 H 2.965045 4.162949 0.000000 34 H 4.428195 4.989094 4.939190 0.000000 35 H 2.822376 7.099866 4.712172 3.477652 0.000000 36 H 7.829598 8.735575 8.487406 5.170402 5.219457 37 H 9.082741 8.330917 9.187334 5.557969 6.815588 38 H 10.966907 9.052449 10.808166 6.942236 8.936792 39 H 9.373904 7.329943 9.424344 4.961386 8.060584 40 H 7.073545 6.440670 7.518455 2.702718 5.604246 41 H 3.371261 5.056118 4.098287 3.176403 4.531534 42 H 3.392062 7.725442 4.622323 6.934255 6.071687 43 H 2.137792 7.847940 3.938412 6.552724 4.573022 44 H 2.798008 5.163447 2.683109 3.642088 2.564065 45 H 4.096688 4.614378 3.792534 2.553047 3.056101 46 H 4.259932 7.311398 6.160046 2.614727 3.063811 47 H 4.433113 8.530622 6.745525 3.861268 2.517166 48 H 3.079325 7.764600 5.621784 3.716578 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324832 0.000000 38 H 4.726915 2.462429 0.000000 39 H 6.304296 4.963999 4.308053 0.000000 40 H 4.757461 4.302352 4.962821 2.477659 0.000000 41 H 8.185043 8.731409 9.990739 7.242101 5.376599 42 H 11.087237 12.184121 13.834474 11.493597 9.442157 43 H 9.715365 11.115030 13.068777 11.478041 9.187932 44 H 5.965158 7.011323 8.965141 8.253633 6.074877 45 H 4.771749 5.428814 7.244254 6.627676 4.575744 46 H 5.813791 6.860506 8.424273 6.308095 3.967257 47 H 5.432605 7.011638 8.900190 7.514985 5.116687 48 H 6.732032 8.111481 9.907135 8.017553 5.634225 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466463 5.958037 4.510622 0.000000 45 H 4.539429 7.164356 6.068051 1.773115 0.000000 46 H 3.523760 6.454817 6.092442 4.758602 4.400915 47 H 4.916916 6.925439 6.014079 4.910583 4.845277 48 H 3.563208 5.188122 4.585720 4.419881 4.745969 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326836 0.0737408 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8435545726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7891459778 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3118 1651. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3093 1478. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000189 -0.000002977 -0.000001825 2 9 -0.000000469 -0.000001623 -0.000000995 3 9 0.000002175 0.000002567 0.000001246 4 8 0.000000564 0.000000788 0.000000317 5 7 -0.000002032 0.000000666 0.000000845 6 7 -0.000002253 0.000001367 0.000001199 7 7 -0.000002721 0.000002231 0.000001850 8 7 0.000000455 -0.000000872 -0.000000626 9 7 0.000000188 0.000002026 0.000001318 10 6 -0.000002777 0.000002301 0.000001861 11 6 -0.000002507 0.000001113 0.000001215 12 6 -0.000001387 -0.000000327 0.000000042 13 6 0.000000223 -0.000000186 -0.000000058 14 6 0.000000709 -0.000001302 -0.000000983 15 6 0.000002306 -0.000001109 -0.000001100 16 6 0.000000334 -0.000001654 -0.000001105 17 6 -0.000000446 -0.000002563 -0.000001605 18 6 0.000000049 -0.000001341 -0.000000866 19 6 -0.000000041 0.000001573 0.000000721 20 6 0.000000014 -0.000000652 -0.000000404 21 6 -0.000000676 -0.000000939 -0.000000509 22 6 -0.000000513 -0.000000423 -0.000000117 23 6 0.000000119 0.000000727 0.000000565 24 6 0.000000815 0.000001146 0.000000675 25 6 0.000000817 0.000000328 0.000000113 26 6 0.000000507 0.000000116 -0.000000013 27 6 0.000001212 0.000001249 0.000000576 28 6 0.000001371 0.000001561 0.000000803 29 6 0.000001118 0.000000819 0.000000302 30 6 0.000000470 -0.000000267 -0.000000219 31 6 0.000000067 -0.000000589 -0.000000399 32 1 -0.000003023 0.000003081 0.000002448 33 1 -0.000002317 0.000000696 0.000000793 34 1 0.000000536 0.000000420 0.000000208 35 1 0.000000336 -0.000002059 -0.000001357 36 1 -0.000000680 -0.000003153 -0.000001851 37 1 -0.000001289 -0.000001841 -0.000000953 38 1 -0.000001237 -0.000000613 -0.000000209 39 1 0.000001376 0.000001988 0.000001018 40 1 0.000001339 0.000000753 0.000000238 41 1 0.000001446 0.000001815 0.000000921 42 1 0.000001350 0.000001081 0.000000461 43 1 0.000000130 -0.000000874 -0.000000568 44 1 -0.000001864 -0.000001122 -0.000000362 45 1 -0.000001703 -0.000000496 -0.000000096 46 1 0.000002742 -0.000000467 -0.000000735 47 1 0.000002745 -0.000001962 -0.000001712 48 1 0.000002611 -0.000001003 -0.000001066 ------------------------------------------------------------------- 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 0.000000208 RMS 0.000000034 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= 3.46D-11 DEPred=-7.47D-12 R=-4.63D+00 Trust test=-4.63D+00 RLast= 3.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00226 0.00281 0.00313 0.00448 0.00737 Eigenvalues --- 0.00874 0.00965 0.01492 0.01604 0.01656 Eigenvalues --- 0.01811 0.01901 0.02046 0.02065 0.02125 Eigenvalues --- 0.02138 0.02157 0.02171 0.02182 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02233 Eigenvalues --- 0.02239 0.02242 0.02291 0.02302 0.02442 Eigenvalues --- 0.02491 0.02593 0.03187 0.03548 0.04689 Eigenvalues --- 0.04811 0.04896 0.05278 0.05510 0.05567 Eigenvalues --- 0.05636 0.06068 0.06439 0.06752 0.07258 Eigenvalues --- 0.07360 0.08478 0.08515 0.09382 0.12830 Eigenvalues --- 0.15284 0.15755 0.15813 0.15920 0.15987 Eigenvalues --- 0.15999 0.16002 0.16004 0.16009 0.16016 Eigenvalues --- 0.16034 0.16114 0.16174 0.17111 0.18631 Eigenvalues --- 0.19317 0.20593 0.21267 0.22016 0.22192 Eigenvalues --- 0.22699 0.22958 0.23461 0.23708 0.23999 Eigenvalues --- 0.24342 0.24717 0.24953 0.24977 0.25073 Eigenvalues --- 0.25187 0.25444 0.25803 0.25941 0.27616 Eigenvalues --- 0.28138 0.29653 0.29984 0.30239 0.30676 Eigenvalues --- 0.31964 0.33679 0.34393 0.34471 0.34588 Eigenvalues --- 0.34610 0.34869 0.34895 0.35020 0.35293 Eigenvalues --- 0.35364 0.35393 0.35421 0.35432 0.35460 Eigenvalues --- 0.35660 0.35915 0.36086 0.36717 0.37146 Eigenvalues --- 0.40915 0.41433 0.42308 0.42375 0.42892 Eigenvalues --- 0.43097 0.43794 0.45378 0.46373 0.46544 Eigenvalues --- 0.46837 0.46978 0.47175 0.47418 0.47813 Eigenvalues --- 0.47988 0.48449 0.49527 0.51974 0.52501 Eigenvalues --- 0.53261 0.54297 0.54849 0.56186 0.59479 Eigenvalues --- 0.63930 0.67611 1.25848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.01330145D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25593353D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002856 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05115 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11266 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 -0.00000 0.00000 0.00000 0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 -0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 -0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14053 -0.00000 0.00000 0.00000 0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 0.00000 0.00000 0.00001 0.00001 1.28548 D6 -0.82475 -0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55340 0.00000 0.00000 0.00003 0.00003 -1.55338 D15 2.59038 0.00000 0.00000 0.00003 0.00003 2.59041 D16 0.54155 0.00000 0.00000 0.00003 0.00003 0.54158 D17 1.48097 0.00000 0.00000 0.00002 0.00002 1.48099 D18 -0.65843 0.00000 0.00000 0.00003 0.00003 -0.65841 D19 -2.70726 0.00000 0.00000 0.00003 0.00003 -2.70724 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 0.00000 0.00000 -0.00000 -0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94592 0.00000 0.00000 0.00002 0.00002 0.94594 D31 3.06813 0.00000 0.00000 0.00002 0.00002 3.06815 D32 -1.10196 0.00000 0.00000 0.00002 0.00002 -1.10194 D33 3.06659 0.00000 0.00000 0.00002 0.00002 3.06661 D34 -1.09439 0.00000 0.00000 0.00002 0.00002 -1.09437 D35 1.01870 0.00000 0.00000 0.00002 0.00002 1.01872 D36 -1.11843 0.00000 0.00000 0.00002 0.00002 -1.11841 D37 1.00378 0.00000 0.00000 0.00002 0.00002 1.00379 D38 3.11687 0.00000 0.00000 0.00002 0.00002 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03433 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 0.00000 0.00000 -0.00000 -0.00000 -2.14163 D53 1.03894 0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 -0.00000 0.00000 0.00000 0.00000 0.98309 D59 3.07741 -0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 0.00000 0.00000 0.00000 0.00000 0.99983 D63 2.33834 0.00000 0.00000 -0.00001 -0.00001 2.33833 D64 -0.80524 0.00000 0.00000 -0.00001 -0.00001 -0.80525 D65 -1.81009 -0.00000 0.00000 -0.00001 -0.00001 -1.81010 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27575 -0.00000 0.00000 -0.00001 -0.00001 0.27574 D68 -2.86783 -0.00000 0.00000 -0.00001 -0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00001 -0.00001 2.85478 D74 -0.28465 -0.00000 0.00000 -0.00001 -0.00001 -0.28467 D75 -0.29982 -0.00000 0.00000 -0.00001 -0.00001 -0.29984 D76 2.84391 -0.00000 0.00000 -0.00001 -0.00001 2.84390 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 0.00000 0.00000 -0.00000 -0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00660 -0.00000 0.00000 0.00000 0.00000 0.00660 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.212309D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995284 7.984992 6.707001 2 9 0 -2.013255 10.796956 2.824107 3 9 0 2.465005 9.474908 0.055339 4 8 0 1.049350 8.394185 4.508635 5 7 0 1.082630 11.161260 5.094712 6 7 0 2.109831 10.877150 5.921975 7 7 0 2.698291 12.493223 4.451686 8 7 0 -0.529509 7.361454 6.476907 9 7 0 3.814721 4.262535 11.911969 10 6 0 3.050883 11.702724 5.498300 11 6 0 1.451404 12.117208 4.223883 12 6 0 -0.144337 10.404385 5.144987 13 6 0 -0.083827 9.167762 4.205480 14 6 0 -1.387559 8.322385 4.373127 15 6 0 -1.376794 7.100107 3.447924 16 6 0 -1.519750 7.874608 5.800607 17 6 0 -2.201347 7.297035 8.062450 18 6 0 -0.888213 7.035640 7.764945 19 6 0 3.015737 4.734961 11.210633 20 6 0 0.111599 6.450096 8.664309 21 6 0 -0.089918 6.416683 10.052585 22 6 0 0.857135 5.851884 10.892021 23 6 0 2.034203 5.314802 10.349165 24 6 0 2.251423 5.349817 8.964343 25 6 0 1.294776 5.913932 8.134133 26 6 0 0.063574 9.644275 2.769433 27 6 0 1.204421 9.322826 2.034225 28 6 0 1.351658 9.799483 0.739532 29 6 0 0.395583 10.598719 0.128778 30 6 0 -0.747996 10.925731 0.851696 31 6 0 -0.893004 10.448035 2.145214 32 1 0 4.024829 11.739405 5.967462 33 1 0 0.788532 12.504026 3.463089 34 1 0 0.848973 7.941034 5.352920 35 1 0 -2.242249 8.957266 4.125858 36 1 0 -2.739492 7.104875 8.980149 37 1 0 -0.985596 6.851370 10.484965 38 1 0 0.697375 5.831392 11.965104 39 1 0 3.163177 4.933150 8.548629 40 1 0 1.454065 5.936128 7.061428 41 1 0 1.973105 8.705233 2.482056 42 1 0 0.544974 10.954413 -0.884949 43 1 0 -1.528243 11.547347 0.425291 44 1 0 -0.975344 11.056834 4.874954 45 1 0 -0.275452 10.079373 6.178279 46 1 0 -0.498778 6.482917 3.651682 47 1 0 -2.274104 6.495436 3.601928 48 1 0 -1.346560 7.413056 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893709 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621614 4.241520 4.796237 0.000000 5 N 5.414567 3.856536 5.490903 2.828656 0.000000 6 N 5.919717 5.157815 6.042337 3.047501 1.349157 7 N 7.604433 5.265454 5.337837 4.418638 2.190427 8 N 2.553779 5.229448 7.393939 2.726430 4.352927 9 N 9.344761 12.619557 13.021914 8.917801 10.076295 10 C 7.199905 5.798036 5.910350 3.991491 2.080886 11 C 6.558515 3.963118 5.038442 3.755480 1.344683 12 C 4.052315 3.005570 5.794575 2.422960 1.442510 13 C 4.016607 2.878395 4.880015 1.405139 2.474953 14 C 2.854046 2.985709 5.900326 2.441730 3.831674 15 C 3.744878 3.802752 5.648781 2.947188 5.025300 16 C 1.735205 4.200383 7.172680 2.922230 4.251205 17 C 1.714895 6.302782 9.520073 4.939672 5.875730 18 C 2.541705 6.310713 8.753978 4.025338 5.294819 19 C 8.183996 11.505319 12.133053 7.885009 9.079576 20 C 3.979910 7.584073 9.423501 4.682786 5.989991 21 C 4.700392 8.668156 10.762216 5.995317 6.961780 22 C 6.075004 9.888585 11.538857 6.873707 7.864420 23 C 6.759513 10.151967 11.111027 6.675652 7.918071 24 C 6.290285 9.249936 9.819998 5.528697 7.079053 25 C 4.972988 7.936206 8.906003 4.399559 6.067745 26 C 5.254929 2.375896 3.627928 2.357817 2.957471 27 C 6.423563 3.626350 2.351210 2.647475 3.572289 28 C 7.602563 4.082039 1.346480 4.033905 4.571040 29 C 7.848730 3.620304 2.356024 4.946770 5.044699 30 C 6.926965 2.346885 3.614200 4.797122 4.627078 31 C 5.594288 1.355583 4.073177 3.684670 3.620961 32 H 7.995282 6.872216 6.520291 4.708731 3.122896 33 H 6.727696 3.342514 4.857867 4.248763 2.133473 34 H 4.076001 4.769019 5.747059 0.978935 3.238999 35 H 2.859140 2.265271 6.244622 3.361279 4.105007 36 H 2.450967 7.214966 10.599815 6.001006 6.794078 37 H 4.426845 8.678276 11.294543 6.499062 7.204689 38 H 6.776531 10.749985 12.579436 7.892447 8.703919 39 H 7.115615 9.692772 9.656655 5.724385 7.419405 40 H 4.911230 7.321534 7.913927 3.566874 5.595350 41 H 6.561539 4.514795 2.592937 2.248799 3.694724 42 H 8.887553 4.508484 2.599922 5.991654 6.007346 43 H 7.369021 2.559813 4.514188 5.767159 5.363695 44 H 4.107648 2.313173 6.129206 3.365007 2.072307 45 H 3.473251 3.845174 6.735419 2.717106 2.046700 46 H 4.221818 4.646446 5.538023 2.604614 5.144908 47 H 3.518572 4.379055 6.626817 3.933537 5.938516 48 H 4.646176 3.474805 4.927620 3.338424 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431048 6.391813 0.000000 9 N 9.085143 11.164519 7.616793 0.000000 10 C 1.321610 1.358164 5.711699 9.852666 0.000000 11 C 2.203357 1.322123 5.622928 11.242234 2.086688 12 C 2.430738 3.595059 3.343920 9.959344 3.466979 13 C 3.268103 4.342752 2.936113 9.932266 4.233654 14 C 4.599727 5.839198 2.466887 10.018995 5.691439 15 C 5.704694 6.833708 3.156094 10.326844 6.707641 16 C 4.712096 6.398677 1.304333 8.879888 5.969636 17 C 5.998759 8.002777 2.305024 7.760159 7.319213 18 C 5.209799 7.322972 1.376178 6.856057 6.514279 19 C 8.155799 10.294405 6.471121 1.163372 9.010089 20 C 5.577826 7.807469 2.454856 5.389419 6.800964 21 C 6.465030 8.721728 3.724420 4.831549 7.651691 22 C 7.178016 9.432665 4.867732 3.509079 8.254519 23 C 7.109533 9.314023 5.075016 2.592271 8.085177 24 C 6.310901 8.461207 4.238822 3.509214 7.280936 25 C 5.494679 7.669247 2.858275 4.832110 6.598609 26 C 3.955460 4.229446 4.394130 11.252564 4.539597 27 C 4.283723 4.257602 5.156638 11.401317 4.590550 28 C 5.347327 4.780140 6.511547 12.710147 5.399589 29 C 6.047917 5.251585 7.185710 13.808741 6.091077 30 C 5.820418 5.224352 6.662943 13.694752 6.051953 31 C 4.844076 4.732865 5.331292 12.482491 5.326507 32 H 2.100660 2.150703 6.337822 9.554314 1.081679 33 H 3.230893 2.150493 6.104619 12.184563 3.146807 34 H 3.245668 4.995460 1.870688 8.083820 4.361176 35 H 5.084544 6.084249 3.317759 10.924785 6.118691 36 H 6.862829 8.894423 3.349041 7.722187 8.172633 37 H 6.827112 9.044446 4.066046 5.637505 8.043360 38 H 7.998383 10.238902 5.828091 3.490270 9.046055 39 H 6.583312 8.611375 4.881048 3.490887 7.425918 40 H 5.112933 7.166195 2.511531 5.648129 6.184402 41 H 4.070498 4.330613 4.901801 10.585479 4.386831 42 H 6.984909 5.956877 8.262009 14.806539 6.898219 43 H 6.625578 5.913555 7.425714 14.613677 6.835785 44 H 3.262950 3.967110 4.052265 10.891594 4.125074 45 H 2.528184 4.201303 2.746053 9.134567 3.763262 46 H 5.591811 6.854563 2.958829 9.579598 6.576966 47 H 6.618226 7.837108 3.472622 10.541177 7.685543 48 H 6.028579 6.809860 4.157303 11.270445 6.879822 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325132 1.554211 0.000000 14 C 4.741589 2.544817 1.562845 0.000000 15 C 5.811378 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953197 2.505704 1.501892 2.481009 17 C 7.163187 4.732706 4.781185 3.914677 4.691749 18 C 6.620820 4.331972 4.226438 3.661897 4.345059 19 C 10.283938 8.883721 8.850378 8.888764 9.227561 20 C 7.323156 5.299768 5.225424 4.916013 5.463378 21 C 8.297314 6.323706 6.461975 6.129586 6.763480 22 C 9.169051 7.399772 7.522652 7.323797 7.871663 23 C 9.172320 7.598248 7.554881 7.514456 7.902489 24 C 8.301179 6.773169 6.532755 6.569446 6.830692 25 C 7.334522 5.583029 5.284153 5.209677 5.523119 26 C 3.186988 2.502848 1.520204 2.534761 3.001300 27 C 3.558675 3.558898 2.529422 3.631763 3.688048 28 C 4.185989 4.691688 3.804271 4.784155 4.697496 29 C 4.493379 5.048924 4.347065 5.135737 5.137931 30 C 4.198646 4.366755 3.844404 4.425712 4.665961 31 C 3.550106 3.092094 2.557061 3.118744 3.624876 32 H 3.131345 4.454289 5.157421 6.596353 7.553058 33 H 1.080664 2.847370 3.527437 4.801006 5.821616 34 H 4.367845 2.664207 1.921353 2.471336 3.047984 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081408 5.685954 5.839994 4.953252 5.697586 37 H 8.536344 6.468926 6.753577 6.299209 7.052294 38 H 10.000327 8.254378 8.482536 8.257731 8.857435 39 H 8.558287 7.242848 6.880256 7.044923 7.164093 40 H 6.801281 5.117906 4.578757 4.582141 4.735612 41 H 3.866227 3.802878 2.723067 3.875150 3.838118 42 H 5.317319 6.094079 5.431388 6.189477 6.109227 43 H 4.861311 5.049464 4.694528 5.099567 5.379331 44 H 2.727158 1.090495 2.193534 2.810509 4.225313 45 H 3.309753 1.091108 2.181672 2.753609 4.188534 46 H 5.989646 4.211116 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032127 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263800 1.428899 2.797148 24 C 5.532228 4.942897 3.760036 2.451130 2.424764 25 C 4.148632 3.760450 2.481929 3.717060 1.403020 26 C 3.850539 6.217349 5.715419 10.201494 6.704823 27 C 4.868683 7.214054 6.515481 10.418053 7.307862 28 C 6.128997 8.515351 7.874787 11.750000 8.692423 29 C 6.577152 8.977099 8.523774 12.808450 9.494578 30 C 5.864868 8.202112 7.933819 12.641159 9.044730 31 C 4.514115 6.830391 6.574636 11.406107 7.713063 32 H 6.760685 7.930252 7.035221 8.807460 7.110777 33 H 5.676589 7.563481 7.156863 11.195680 8.010056 34 H 2.411574 4.130465 3.107317 7.020439 3.705660 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611672 2.942313 37 H 4.824474 2.746862 2.727994 4.584371 2.163250 38 H 6.862317 5.077539 4.648186 2.673236 3.408985 39 H 6.175242 5.882384 4.631241 2.673440 3.409786 40 H 3.767088 4.026928 2.681443 4.593204 2.153046 41 H 4.889044 7.109842 6.235671 9.645631 6.838940 42 H 7.644930 10.048614 9.603722 13.823508 10.567167 43 H 6.510231 8.766095 8.639194 13.541786 9.826112 44 H 3.358538 5.079302 4.952741 9.799778 6.063225 45 H 2.559669 3.873058 3.486731 8.044827 4.416085 46 H 2.756278 4.797541 4.168464 8.517329 5.049758 47 H 2.702842 4.532560 4.420772 9.432607 5.596546 48 H 3.435153 5.726780 5.396695 10.188781 6.502493 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386596 0.000000 26 C 7.967761 8.999355 8.948746 7.848947 6.649159 27 C 8.626417 9.519905 9.267741 8.056522 6.988390 28 C 10.012714 10.904179 10.626537 9.394500 8.353494 29 C 10.779939 11.772547 11.621582 10.443292 9.318878 30 C 10.267471 11.363472 11.376515 10.290889 9.073309 31 C 8.911973 10.034651 10.110561 9.076330 7.823785 32 H 7.870880 8.303522 8.027294 7.276889 6.788505 33 H 9.013816 9.972198 10.032681 9.142568 8.093471 34 H 5.029117 5.919987 5.767524 4.660864 3.470306 35 H 6.798029 8.064152 8.383623 7.524475 6.151316 36 H 2.940063 4.261568 5.278894 5.290530 4.290618 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413705 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173520 8.950670 8.566806 7.304541 6.340146 42 H 11.858488 12.838624 12.658134 11.460019 10.359174 43 H 11.003513 12.152398 12.248222 11.207617 9.956458 44 H 7.008770 8.164226 8.485004 7.726913 6.498087 45 H 5.334789 6.432245 6.740321 6.042843 4.862291 46 H 6.414290 7.393186 7.255119 6.088669 4.861372 47 H 6.810862 7.960167 8.092009 7.109735 5.797924 48 H 7.817832 8.910150 8.888497 7.764005 6.487889 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505315 5.409705 6.183882 6.968703 7.043649 33 H 3.030659 3.512071 3.879359 3.860341 3.416330 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102168 36 H 7.271776 8.289729 9.586771 10.019103 9.199824 37 H 8.272274 9.072997 10.446415 11.099590 10.462158 38 H 9.974976 10.538954 11.924231 12.763899 12.310533 39 H 8.074735 8.095890 9.377889 10.519133 10.509571 40 H 5.839952 6.066697 7.409613 8.421507 8.264744 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978429 4.908929 4.961401 4.031809 45 H 3.453184 4.464926 5.683818 6.108721 5.414066 46 H 3.329984 3.685396 4.785848 5.490953 5.257436 47 H 4.009112 4.748891 5.679453 6.002244 5.433259 48 H 2.665061 3.207687 3.966853 4.283288 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.360998 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989122 4.939231 0.000000 35 H 2.822375 7.099864 4.712154 3.477652 0.000000 36 H 7.829596 8.735628 8.487387 5.170400 5.219459 37 H 9.082732 8.330972 9.187317 5.557958 6.815587 38 H 10.966902 9.052529 10.808173 6.942229 8.936792 39 H 9.373915 7.330074 9.424427 4.961397 8.060586 40 H 7.073556 6.440778 7.518528 2.702737 5.604247 41 H 3.371261 5.056068 4.098350 3.176402 4.531535 42 H 3.392062 7.725357 4.622343 6.934254 6.071688 43 H 2.137792 7.847876 3.938388 6.552723 4.573021 44 H 2.798017 5.163449 2.683092 3.642086 2.564055 45 H 4.096694 4.614387 3.792527 2.553045 3.056116 46 H 4.259932 7.311397 6.160072 2.614718 3.063811 47 H 4.433113 8.530623 6.745530 3.861262 2.517166 48 H 3.079324 7.764579 5.621797 3.716570 2.482325 36 37 38 39 40 36 H 0.000000 37 H 2.324841 0.000000 38 H 4.726919 2.462429 0.000000 39 H 6.304292 4.963999 4.308053 0.000000 40 H 4.757456 4.302352 4.962821 2.477659 0.000000 41 H 8.185043 8.731396 9.990728 7.242112 5.376615 42 H 11.087237 12.184111 13.834466 11.493607 9.442168 43 H 9.715364 11.115022 13.068772 11.478051 9.187941 44 H 5.965134 7.011295 8.965125 8.253651 6.074894 45 H 4.771751 5.428798 7.244244 6.627695 4.575769 46 H 5.813793 6.860503 8.424265 6.308072 3.967233 47 H 5.432611 7.011643 8.900188 7.514959 5.116660 48 H 6.732035 8.111480 9.907129 8.017535 5.634208 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958048 4.510632 0.000000 45 H 4.539420 7.164355 6.068057 1.773115 0.000000 46 H 3.523765 6.454822 6.092443 4.758595 4.400916 47 H 4.916920 6.925442 6.014079 4.910573 4.845286 48 H 3.563210 5.188125 4.585722 4.419877 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431501573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887415313 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000002 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3106. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3106. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2390 71. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000218 -0.000003012 -0.000001895 2 9 -0.000000557 -0.000001623 -0.000000901 3 9 0.000002054 0.000002600 0.000001319 4 8 0.000000640 0.000000691 0.000000454 5 7 -0.000002057 0.000000555 0.000000845 6 7 -0.000002371 0.000001536 0.000001219 7 7 -0.000002722 0.000002095 0.000001946 8 7 0.000000461 -0.000000853 -0.000000673 9 7 0.000000157 0.000002051 0.000001273 10 6 -0.000002700 0.000002390 0.000001873 11 6 -0.000002424 0.000001156 0.000001082 12 6 -0.000001388 -0.000000335 0.000000031 13 6 0.000000076 -0.000000162 -0.000000142 14 6 0.000000753 -0.000001280 -0.000000956 15 6 0.000002324 -0.000001245 -0.000001162 16 6 0.000000418 -0.000001637 -0.000001060 17 6 -0.000000351 -0.000002559 -0.000001500 18 6 0.000000005 -0.000001355 -0.000000928 19 6 0.000000084 0.000001483 0.000000907 20 6 0.000000050 -0.000000661 -0.000000432 21 6 -0.000000680 -0.000001036 -0.000000468 22 6 -0.000000716 -0.000000293 -0.000000104 23 6 0.000000188 0.000000718 0.000000435 24 6 0.000000818 0.000001133 0.000000607 25 6 0.000000789 0.000000452 0.000000145 26 6 0.000000483 0.000000156 0.000000016 27 6 0.000001113 0.000001240 0.000000631 28 6 0.000001572 0.000001518 0.000000648 29 6 0.000001073 0.000000815 0.000000361 30 6 0.000000401 -0.000000267 -0.000000246 31 6 0.000000256 -0.000000582 -0.000000396 32 1 -0.000003029 0.000003066 0.000002456 33 1 -0.000002358 0.000000679 0.000000765 34 1 0.000000564 0.000000490 0.000000157 35 1 0.000000350 -0.000002009 -0.000001319 36 1 -0.000000711 -0.000003110 -0.000001872 37 1 -0.000001292 -0.000001843 -0.000000954 38 1 -0.000001224 -0.000000616 -0.000000183 39 1 0.000001390 0.000001979 0.000001005 40 1 0.000001342 0.000000723 0.000000237 41 1 0.000001467 0.000001818 0.000000904 42 1 0.000001362 0.000001085 0.000000449 43 1 0.000000156 -0.000000873 -0.000000582 44 1 -0.000001833 -0.000001006 -0.000000366 45 1 -0.000001730 -0.000000674 -0.000000128 46 1 0.000002692 -0.000000447 -0.000000744 47 1 0.000002726 -0.000001953 -0.000001692 48 1 0.000002597 -0.000000997 -0.000001063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003110 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 0.000000111 RMS 0.000000025 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= -1.27D-11 DEPred=-1.21D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 9.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00212 0.00289 0.00325 0.00452 0.00748 Eigenvalues --- 0.00871 0.00966 0.01496 0.01607 0.01657 Eigenvalues --- 0.01811 0.01901 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 0.02233 Eigenvalues --- 0.02239 0.02242 0.02290 0.02303 0.02443 Eigenvalues --- 0.02492 0.02591 0.03186 0.03549 0.04688 Eigenvalues --- 0.04812 0.04893 0.05282 0.05519 0.05568 Eigenvalues --- 0.05636 0.06073 0.06446 0.06746 0.07244 Eigenvalues --- 0.07367 0.08478 0.08505 0.09372 0.12818 Eigenvalues --- 0.15259 0.15770 0.15793 0.15918 0.15987 Eigenvalues --- 0.15999 0.16002 0.16004 0.16008 0.16016 Eigenvalues --- 0.16033 0.16117 0.16171 0.17050 0.18626 Eigenvalues --- 0.19388 0.20632 0.21333 0.22019 0.22192 Eigenvalues --- 0.22727 0.22964 0.23461 0.23707 0.23983 Eigenvalues --- 0.24353 0.24718 0.24960 0.24979 0.25072 Eigenvalues --- 0.25189 0.25457 0.25805 0.25945 0.27487 Eigenvalues --- 0.28171 0.29619 0.29967 0.30230 0.30677 Eigenvalues --- 0.32021 0.33683 0.34397 0.34471 0.34595 Eigenvalues --- 0.34619 0.34874 0.34903 0.35016 0.35293 Eigenvalues --- 0.35364 0.35393 0.35422 0.35432 0.35460 Eigenvalues --- 0.35659 0.35916 0.36095 0.36709 0.37145 Eigenvalues --- 0.40910 0.41433 0.42302 0.42382 0.42850 Eigenvalues --- 0.43091 0.43797 0.45377 0.46343 0.46543 Eigenvalues --- 0.46831 0.46994 0.47183 0.47408 0.47822 Eigenvalues --- 0.47975 0.48451 0.49525 0.52050 0.52490 Eigenvalues --- 0.53402 0.54232 0.54822 0.56194 0.59485 Eigenvalues --- 0.64137 0.67703 1.25874 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-6.44096417D-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= 2.11501713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 -0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 -0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05115 0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 -0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 -0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 -0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 -0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 -0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 -0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 -0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 -0.00001 -0.00001 -1.55339 D15 2.59041 -0.00000 0.00000 -0.00001 -0.00001 2.59039 D16 0.54158 -0.00000 0.00000 -0.00001 -0.00001 0.54156 D17 1.48099 -0.00000 0.00000 -0.00001 -0.00001 1.48098 D18 -0.65841 -0.00000 0.00000 -0.00001 -0.00001 -0.65842 D19 -2.70724 -0.00000 0.00000 -0.00001 -0.00001 -2.70725 D20 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94594 0.00000 0.00000 -0.00001 -0.00001 0.94593 D31 3.06815 -0.00000 0.00000 -0.00001 -0.00001 3.06814 D32 -1.10194 -0.00000 0.00000 -0.00001 -0.00001 -1.10195 D33 3.06661 -0.00000 0.00000 -0.00001 -0.00001 3.06660 D34 -1.09437 -0.00000 0.00000 -0.00001 -0.00001 -1.09438 D35 1.01872 -0.00000 0.00000 -0.00001 -0.00001 1.01871 D36 -1.11841 -0.00000 0.00000 -0.00001 -0.00001 -1.11842 D37 1.00379 -0.00000 0.00000 -0.00001 -0.00001 1.00379 D38 3.11689 -0.00000 0.00000 -0.00001 -0.00001 3.11688 D39 -1.04089 -0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98309 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 0.00000 0.00000 0.00000 0.00000 0.99983 D63 2.33833 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80525 -0.00000 0.00000 0.00000 0.00000 -0.80525 D65 -1.81010 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00000 0.00000 1.32951 D67 0.27574 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86784 0.00000 0.00000 0.00000 0.00000 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85478 0.00000 0.00000 0.00000 0.00000 2.85479 D74 -0.28467 0.00000 0.00000 0.00000 0.00000 -0.28466 D75 -0.29984 0.00000 0.00000 0.00001 0.00001 -0.29983 D76 2.84390 0.00000 0.00000 0.00001 0.00001 2.84391 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11135 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 0.00000 0.00000 -0.00000 -0.00000 0.03254 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 -0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 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=-2.607165D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995287 7.984985 6.706997 2 9 0 -2.013258 10.796960 2.824107 3 9 0 2.464995 9.474904 0.055332 4 8 0 1.049347 8.394187 4.508632 5 7 0 1.082634 11.161253 5.094718 6 7 0 2.109821 10.877144 5.921998 7 7 0 2.698313 12.493199 4.451702 8 7 0 -0.529509 7.361458 6.476905 9 7 0 3.814729 4.262552 11.911969 10 6 0 3.050885 11.702708 5.498329 11 6 0 1.451426 12.117190 4.223886 12 6 0 -0.144339 10.404387 5.144984 13 6 0 -0.083830 9.167764 4.205477 14 6 0 -1.387562 8.322387 4.373125 15 6 0 -1.376799 7.100109 3.447921 16 6 0 -1.519751 7.874609 5.800605 17 6 0 -2.201348 7.297029 8.062446 18 6 0 -0.888213 7.035640 7.764942 19 6 0 3.015744 4.734975 11.210632 20 6 0 0.111600 6.450099 8.664306 21 6 0 -0.089920 6.416678 10.052582 22 6 0 0.857134 5.851883 10.892018 23 6 0 2.034208 5.314812 10.349164 24 6 0 2.251432 5.349835 8.964343 25 6 0 1.294783 5.913946 8.134132 26 6 0 0.063570 9.644276 2.769430 27 6 0 1.204415 9.322825 2.034221 28 6 0 1.351650 9.799481 0.739527 29 6 0 0.395575 10.598718 0.128774 30 6 0 -0.748002 10.925733 0.851694 31 6 0 -0.893007 10.448037 2.145212 32 1 0 4.024825 11.739386 5.967504 33 1 0 0.788568 12.504006 3.463079 34 1 0 0.848971 7.941038 5.352918 35 1 0 -2.242251 8.957269 4.125858 36 1 0 -2.739494 7.104866 8.980145 37 1 0 -0.985604 6.851357 10.484962 38 1 0 0.697370 5.831384 11.965101 39 1 0 3.163191 4.933177 8.548630 40 1 0 1.454076 5.936148 7.061427 41 1 0 1.973099 8.705230 2.482050 42 1 0 0.544966 10.954411 -0.884954 43 1 0 -1.528248 11.547350 0.425290 44 1 0 -0.975340 11.056841 4.874947 45 1 0 -0.275461 10.079374 6.178275 46 1 0 -0.498784 6.482918 3.651678 47 1 0 -2.274110 6.495439 3.601926 48 1 0 -1.346566 7.413059 2.401008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893712 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621614 4.241520 4.796237 0.000000 5 N 5.414569 3.856543 5.490912 2.828650 0.000000 6 N 5.919707 5.157822 6.042366 3.047504 1.349156 7 N 7.604435 5.265472 5.337848 4.418624 2.190427 8 N 2.553779 5.229447 7.393938 2.726429 4.352917 9 N 9.344761 12.619554 13.021914 8.917799 10.076276 10 C 7.199898 5.798050 5.910380 3.991486 2.080886 11 C 6.558523 3.963133 5.038437 3.755463 1.344683 12 C 4.052320 3.005568 5.794577 2.422960 1.442510 13 C 4.016609 2.878394 4.880015 1.405139 2.474952 14 C 2.854046 2.985709 5.900325 2.441730 3.831674 15 C 3.744874 3.802753 5.648778 2.947190 5.025300 16 C 1.735205 4.200384 7.172678 2.922229 4.251201 17 C 1.714895 6.302784 9.520072 4.939673 5.875727 18 C 2.541705 6.310713 8.753977 4.025338 5.294810 19 C 8.183996 11.505317 12.133053 7.885008 9.079558 20 C 3.979910 7.584072 9.423500 4.682785 5.989978 21 C 4.700392 8.668157 10.762219 5.995319 6.961773 22 C 6.075004 9.888585 11.538859 6.873709 7.864410 23 C 6.759513 10.151965 11.111027 6.675650 7.918053 24 C 6.290285 9.249932 9.819994 5.528693 7.079030 25 C 4.972989 7.936203 8.905999 4.399554 6.067723 26 C 5.254930 2.375896 3.627928 2.357818 2.957477 27 C 6.423563 3.626350 2.351210 2.647476 3.572295 28 C 7.602563 4.082040 1.346480 4.033906 4.571049 29 C 7.848731 3.620304 2.356024 4.946770 5.044710 30 C 6.926967 2.346885 3.614200 4.797123 4.627089 31 C 5.594290 1.355584 4.073177 3.684670 3.620969 32 H 7.995270 6.872230 6.520332 4.708729 3.122896 33 H 6.727712 3.342532 4.857840 4.248741 2.133473 34 H 4.076001 4.769018 5.747060 0.978935 3.238989 35 H 2.859140 2.265272 6.244621 3.361279 4.105009 36 H 2.450967 7.214968 10.599814 6.001007 6.794076 37 H 4.426845 8.678280 11.294548 6.499066 7.204688 38 H 6.776531 10.749986 12.579440 7.892450 8.703912 39 H 7.115616 9.692767 9.656649 5.724378 7.419377 40 H 4.911231 7.321529 7.913920 3.566865 5.595323 41 H 6.561539 4.514795 2.592937 2.248800 3.694727 42 H 8.887553 4.508484 2.599922 5.991654 6.007357 43 H 7.369023 2.559814 4.514188 5.767159 5.363706 44 H 4.107663 2.313170 6.129202 3.365007 2.072307 45 H 3.473250 3.845167 6.735423 2.717109 2.046700 46 H 4.221814 4.646446 5.538020 2.604616 5.144906 47 H 3.518566 4.379055 6.626814 3.933538 5.938516 48 H 4.646173 3.474806 4.927616 3.338427 5.215941 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431031 6.391796 0.000000 9 N 9.085114 11.164476 7.616794 0.000000 10 C 1.321610 1.358164 5.711680 9.852622 0.000000 11 C 2.203357 1.322124 5.622917 11.242205 2.086688 12 C 2.430738 3.595059 3.343918 9.959340 3.466979 13 C 3.268108 4.342750 2.936112 9.932265 4.233657 14 C 4.599726 5.839198 2.466887 10.018995 5.691438 15 C 5.704697 6.833706 3.156097 10.326849 6.707643 16 C 4.712086 6.398671 1.304333 8.879888 5.969626 17 C 5.998744 8.002771 2.305024 7.760159 7.319198 18 C 5.209780 7.322956 1.376178 6.856057 6.514258 19 C 8.155770 10.294365 6.471121 1.163372 9.010047 20 C 5.577802 7.807444 2.454857 5.389419 6.800935 21 C 6.465010 8.721709 3.724421 4.831549 7.651666 22 C 7.177993 9.432640 4.867732 3.509079 8.254489 23 C 7.109505 9.313986 5.075016 2.592271 8.085138 24 C 6.310869 8.461164 4.238822 3.509214 7.280891 25 C 5.494648 7.669208 2.858274 4.832110 6.598569 26 C 3.955475 4.229453 4.394129 11.252563 4.539612 27 C 4.283746 4.257608 5.156637 11.401317 4.590571 28 C 5.347353 4.780154 6.511546 12.710146 5.399617 29 C 6.047942 5.251607 7.185709 13.808740 6.091107 30 C 5.820437 5.224376 6.662942 13.694750 6.051979 31 C 4.844091 4.732882 5.331291 12.482490 5.326525 32 H 2.100660 2.150703 6.337799 9.554258 1.081679 33 H 3.230893 2.150493 6.104611 12.184538 3.146808 34 H 3.245660 4.995441 1.870687 8.083819 4.361161 35 H 5.084543 6.084255 3.317759 10.924784 6.118693 36 H 6.862812 8.894418 3.349041 7.722187 8.172617 37 H 6.827098 9.044438 4.066047 5.637504 8.043342 38 H 7.998362 10.238882 5.828091 3.490270 9.046027 39 H 6.583276 8.611322 4.881048 3.490887 7.425867 40 H 5.112900 7.166151 2.511531 5.648129 6.184359 41 H 4.070521 4.330609 4.901800 10.585479 4.386848 42 H 6.984936 5.956901 8.262008 14.806538 6.898251 43 H 6.625596 5.913582 7.425714 14.613675 6.835812 44 H 3.262947 3.967113 4.052270 10.891594 4.125074 45 H 2.528179 4.201302 2.746050 9.134568 3.763259 46 H 5.591814 6.854557 2.958832 9.579605 6.576965 47 H 6.618226 7.837107 3.472625 10.541184 7.685542 48 H 6.028587 6.809862 4.157305 11.270450 6.879830 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325127 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811375 3.913723 2.553596 1.532997 0.000000 16 C 5.414189 2.953198 2.505704 1.501892 2.481009 17 C 7.163188 4.732710 4.781186 3.914677 4.691747 18 C 6.620812 4.331973 4.226438 3.661897 4.345060 19 C 10.283911 8.883718 8.850377 8.888765 9.227566 20 C 7.323141 5.299767 5.225424 4.916014 5.463380 21 C 8.297306 6.323710 6.461977 6.129587 6.763481 22 C 9.169038 7.399773 7.522653 7.323798 7.871665 23 C 9.172296 7.598245 7.554880 7.514457 7.902494 24 C 8.301147 6.773162 6.532751 6.569447 6.830698 25 C 7.334494 5.583022 5.284149 5.209677 5.523124 26 C 3.186987 2.502848 1.520204 2.534761 3.001300 27 C 3.558669 3.558899 2.529422 3.631762 3.688046 28 C 4.185988 4.691689 3.804272 4.784154 4.697493 29 C 4.493386 5.048924 4.347064 5.135736 5.137929 30 C 4.198659 4.366755 3.844404 4.425712 4.665960 31 C 3.550116 3.092093 2.557060 3.118744 3.624876 32 H 3.131345 4.454288 5.157425 6.596352 7.553061 33 H 1.080664 2.847371 3.527428 4.801006 5.821610 34 H 4.367827 2.664205 1.921353 2.471337 3.047988 35 H 4.861889 2.744814 2.170122 1.093028 2.158158 36 H 8.081411 5.685958 5.839995 4.953252 5.697583 37 H 8.536345 6.468935 6.753582 6.299210 7.052294 38 H 10.000318 8.254382 8.482539 8.257732 8.857437 39 H 8.558247 7.242837 6.880250 7.044923 7.164100 40 H 6.801245 5.117895 4.578750 4.582141 4.735619 41 H 3.866214 3.802879 2.723067 3.875149 3.838116 42 H 5.317327 6.094080 5.431388 6.189475 6.109225 43 H 4.861328 5.049464 4.694528 5.099567 5.379330 44 H 2.727162 1.090495 2.193534 2.810514 4.225316 45 H 3.309754 1.091108 2.181671 2.753605 4.188532 46 H 5.989638 4.211118 2.772593 2.166578 1.092407 47 H 6.772779 4.711350 3.507551 2.172200 1.092936 48 H 5.768925 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217350 5.715419 10.201493 6.704822 27 C 4.868682 7.214054 6.515480 10.418052 7.307861 28 C 6.128996 8.515351 7.874787 11.749999 8.692423 29 C 6.577151 8.977100 8.523773 12.808449 9.494577 30 C 5.864868 8.202113 7.933819 12.641158 9.044729 31 C 4.514115 6.830392 6.574636 11.406106 7.713063 32 H 6.760672 7.930230 7.035194 8.807407 7.110740 33 H 5.676591 7.563490 7.156860 11.195657 8.010047 34 H 2.411573 4.130464 3.107317 7.020438 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611673 2.942314 37 H 4.824475 2.746860 2.727994 4.584370 2.163250 38 H 6.862317 5.077539 4.648186 2.673236 3.408985 39 H 6.175242 5.882385 4.631241 2.673440 3.409786 40 H 3.767088 4.026930 2.681443 4.593204 2.153046 41 H 4.889043 7.109842 6.235671 9.645630 6.838939 42 H 7.644929 10.048614 9.603722 13.823507 10.567166 43 H 6.510232 8.766096 8.639194 13.541785 9.826112 44 H 3.358546 5.079315 4.952749 9.799778 6.063230 45 H 2.559665 3.873059 3.486731 8.044828 4.416085 46 H 2.756278 4.797538 4.168465 8.517335 5.049761 47 H 2.702842 4.532557 4.420772 9.432613 5.596549 48 H 3.435153 5.726778 5.396695 10.188786 6.502495 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386596 0.000000 26 C 7.967763 8.999357 8.948745 7.848943 6.649155 27 C 8.626420 9.519907 9.267740 8.056519 6.988386 28 C 10.012716 10.904181 10.626536 9.394496 8.353490 29 C 10.779942 11.772549 11.621581 10.443288 9.318874 30 C 10.267473 11.363473 11.376514 10.290885 9.073306 31 C 8.911975 10.034652 10.110559 9.076327 7.823782 32 H 7.870846 8.303481 8.027244 7.276835 6.788457 33 H 9.013815 9.972190 10.032661 9.142540 8.093446 34 H 5.029118 5.919988 5.767523 4.660860 3.470302 35 H 6.798029 8.064152 8.383623 7.524474 6.151316 36 H 2.940062 4.261568 5.278895 5.290531 4.290620 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173523 8.950672 8.566805 7.304537 6.340142 42 H 11.858490 12.838626 12.658133 11.460015 10.359170 43 H 11.003515 12.152399 12.248220 11.207614 9.956455 44 H 7.008780 8.164233 8.485006 7.726910 6.498085 45 H 5.334794 6.432249 6.740322 6.042839 4.862287 46 H 6.414291 7.393189 7.255125 6.088676 4.861378 47 H 6.810863 7.960169 8.092014 7.109743 5.797932 48 H 7.817833 8.910152 8.888501 7.764010 6.487894 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505333 5.409732 6.183918 6.968741 7.043679 33 H 3.030647 3.512047 3.879337 3.860331 3.416332 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048220 5.009260 5.062526 4.102168 36 H 7.271777 8.289730 9.586772 10.019103 9.199825 37 H 8.272278 9.073002 10.446420 11.099595 10.462163 38 H 9.974979 10.538958 11.924235 12.763902 12.310536 39 H 8.074729 8.095884 9.377882 10.519127 10.509566 40 H 5.839946 6.066690 7.409606 8.421501 8.264738 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740050 3.978425 4.908924 4.961395 4.031803 45 H 3.453184 4.464929 5.683821 6.108721 5.414064 46 H 3.329983 3.685394 4.785846 5.490951 5.257435 47 H 4.009111 4.748889 5.679451 6.002242 5.433257 48 H 2.665061 3.207686 3.966850 4.283285 3.885554 31 32 33 34 35 31 C 0.000000 32 H 6.361019 0.000000 33 H 2.965042 4.162949 0.000000 34 H 4.428195 4.989109 4.939212 0.000000 35 H 2.822376 7.099865 4.712164 3.477652 0.000000 36 H 7.829598 8.735604 8.487399 5.170400 5.219458 37 H 9.082736 8.330945 9.187327 5.557962 6.815587 38 H 10.966904 9.052491 10.808171 6.942231 8.936792 39 H 9.373909 7.330014 9.424389 4.961392 8.060585 40 H 7.073550 6.440729 7.518496 2.702728 5.604247 41 H 3.371261 5.056092 4.098320 3.176403 4.531535 42 H 3.392062 7.725398 4.622334 6.934255 6.071687 43 H 2.137792 7.847907 3.938400 6.552723 4.573021 44 H 2.798012 5.163448 2.683100 3.642087 2.564060 45 H 4.096690 4.614382 3.792531 2.553046 3.056109 46 H 4.259932 7.311398 6.160060 2.614723 3.063811 47 H 4.433113 8.530622 6.745528 3.861265 2.517166 48 H 3.079324 7.764589 5.621791 3.716574 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324838 0.000000 38 H 4.726918 2.462429 0.000000 39 H 6.304294 4.963999 4.308053 0.000000 40 H 4.757458 4.302352 4.962821 2.477659 0.000000 41 H 8.185043 8.731401 9.990732 7.242105 5.376606 42 H 11.087237 12.184116 13.834469 11.493601 9.442162 43 H 9.715365 11.115027 13.068775 11.478046 9.187936 44 H 5.965148 7.011311 8.965135 8.253645 6.074888 45 H 4.771753 5.428807 7.244251 6.627689 4.575761 46 H 5.813790 6.860503 8.424267 6.308081 3.967242 47 H 5.432607 7.011640 8.900188 7.514970 5.116671 48 H 6.732033 8.111480 9.907131 8.017542 5.634214 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466466 5.958042 4.510627 0.000000 45 H 4.539425 7.164356 6.068053 1.773115 0.000000 46 H 3.523763 6.454819 6.092442 4.758599 4.400916 47 H 4.916918 6.925439 6.014078 4.910578 4.845282 48 H 3.563208 5.188122 4.585720 4.419879 4.745972 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326837 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8433183510 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7889097393 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1497. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1358 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1497. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2198 1152. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000220 -0.000003021 -0.000001868 2 9 -0.000000514 -0.000001628 -0.000000972 3 9 0.000002133 0.000002589 0.000001274 4 8 0.000000605 0.000000777 0.000000291 5 7 -0.000002043 0.000000748 0.000000796 6 7 -0.000002204 0.000001365 0.000001292 7 7 -0.000002873 0.000002169 0.000001867 8 7 0.000000395 -0.000000912 -0.000000600 9 7 0.000000099 0.000002073 0.000001234 10 6 -0.000002740 0.000002322 0.000001885 11 6 -0.000002420 0.000001143 0.000001115 12 6 -0.000001453 -0.000000397 0.000000003 13 6 0.000000168 -0.000000170 -0.000000150 14 6 0.000000759 -0.000001333 -0.000000950 15 6 0.000002312 -0.000001125 -0.000001093 16 6 0.000000370 -0.000001640 -0.000001113 17 6 -0.000000356 -0.000002521 -0.000001569 18 6 0.000000046 -0.000001377 -0.000000834 19 6 0.000000350 0.000001346 0.000001093 20 6 0.000000041 -0.000000644 -0.000000389 21 6 -0.000000703 -0.000000976 -0.000000622 22 6 -0.000000717 -0.000000294 -0.000000068 23 6 -0.000000013 0.000000802 0.000000429 24 6 0.000000813 0.000001140 0.000000453 25 6 0.000000719 0.000000447 0.000000138 26 6 0.000000504 0.000000146 0.000000027 27 6 0.000001206 0.000001227 0.000000557 28 6 0.000001407 0.000001546 0.000000779 29 6 0.000001131 0.000000814 0.000000315 30 6 0.000000466 -0.000000269 -0.000000246 31 6 0.000000104 -0.000000573 -0.000000396 32 1 -0.000003018 0.000003074 0.000002445 33 1 -0.000002308 0.000000677 0.000000839 34 1 0.000000562 0.000000413 0.000000230 35 1 0.000000346 -0.000002010 -0.000001340 36 1 -0.000000670 -0.000003127 -0.000001860 37 1 -0.000001274 -0.000001834 -0.000000952 38 1 -0.000001198 -0.000000616 -0.000000163 39 1 0.000001411 0.000001947 0.000001029 40 1 0.000001337 0.000000721 0.000000242 41 1 0.000001450 0.000001822 0.000000914 42 1 0.000001351 0.000001081 0.000000468 43 1 0.000000134 -0.000000874 -0.000000575 44 1 -0.000001849 -0.000001048 -0.000000359 45 1 -0.000001709 -0.000000582 -0.000000083 46 1 0.000002726 -0.000000456 -0.000000740 47 1 0.000002732 -0.000001967 -0.000001701 48 1 0.000002603 -0.000000996 -0.000001072 ------------------------------------------------------------------- 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 0.000000248 RMS 0.000000034 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= -1.59D-11 DEPred=-2.61D-12 R= 6.10D+00 Trust test= 6.10D+00 RLast= 4.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00236 0.00294 0.00338 0.00474 0.00709 Eigenvalues --- 0.00880 0.00967 0.01490 0.01608 0.01656 Eigenvalues --- 0.01811 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 0.02233 Eigenvalues --- 0.02239 0.02242 0.02290 0.02303 0.02440 Eigenvalues --- 0.02492 0.02606 0.03186 0.03549 0.04690 Eigenvalues --- 0.04812 0.04901 0.05281 0.05507 0.05562 Eigenvalues --- 0.05636 0.06066 0.06447 0.06736 0.07231 Eigenvalues --- 0.07354 0.08499 0.08505 0.09367 0.12817 Eigenvalues --- 0.15174 0.15701 0.15794 0.15914 0.15988 Eigenvalues --- 0.15999 0.16002 0.16004 0.16008 0.16016 Eigenvalues --- 0.16032 0.16113 0.16165 0.17050 0.18613 Eigenvalues --- 0.19272 0.20628 0.21272 0.22013 0.22164 Eigenvalues --- 0.22716 0.22963 0.23450 0.23709 0.23988 Eigenvalues --- 0.24351 0.24714 0.24960 0.24978 0.25074 Eigenvalues --- 0.25182 0.25457 0.25809 0.25933 0.27536 Eigenvalues --- 0.28162 0.29638 0.30000 0.30233 0.30690 Eigenvalues --- 0.31921 0.33686 0.34388 0.34470 0.34590 Eigenvalues --- 0.34606 0.34870 0.34891 0.35020 0.35292 Eigenvalues --- 0.35364 0.35392 0.35414 0.35432 0.35459 Eigenvalues --- 0.35658 0.35916 0.36085 0.36726 0.37136 Eigenvalues --- 0.41060 0.41442 0.42293 0.42318 0.42794 Eigenvalues --- 0.43157 0.43781 0.45378 0.46179 0.46531 Eigenvalues --- 0.46822 0.46947 0.47176 0.47393 0.47814 Eigenvalues --- 0.47976 0.48436 0.49529 0.51921 0.52332 Eigenvalues --- 0.53299 0.54230 0.54758 0.56182 0.59397 Eigenvalues --- 0.63932 0.67615 1.25879 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-2.06401271D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35706517D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 -0.00000 0.00000 0.00000 0.00000 2.05115 R37 2.65144 0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89004 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 -0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 -0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 -0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 -0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 -0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09593 0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55339 0.00000 0.00000 0.00002 0.00002 -1.55337 D15 2.59039 0.00000 0.00000 0.00002 0.00002 2.59041 D16 0.54156 0.00000 0.00000 0.00002 0.00002 0.54158 D17 1.48098 0.00000 0.00000 0.00002 0.00002 1.48100 D18 -0.65842 0.00000 0.00000 0.00002 0.00002 -0.65840 D19 -2.70725 0.00000 0.00000 0.00002 0.00002 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94593 0.00000 0.00000 0.00001 0.00001 0.94595 D31 3.06814 0.00000 0.00000 0.00001 0.00001 3.06815 D32 -1.10195 0.00000 0.00000 0.00001 0.00001 -1.10194 D33 3.06660 0.00000 0.00000 0.00001 0.00001 3.06661 D34 -1.09438 0.00000 0.00000 0.00001 0.00001 -1.09437 D35 1.01871 0.00000 0.00000 0.00001 0.00001 1.01872 D36 -1.11842 0.00000 0.00000 0.00001 0.00001 -1.11841 D37 1.00379 0.00000 0.00000 0.00001 0.00001 1.00380 D38 3.11688 0.00000 0.00000 0.00001 0.00001 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 -0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 -0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 -0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28468 D75 -0.29983 -0.00000 0.00000 -0.00002 -0.00002 -0.29985 D76 2.84391 -0.00000 0.00000 -0.00002 -0.00002 2.84389 D77 3.13310 0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.047621D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995282 7.984997 6.707001 2 9 0 -2.013256 10.796951 2.824106 3 9 0 2.465011 9.474916 0.055344 4 8 0 1.049351 8.394184 4.508636 5 7 0 1.082626 11.161261 5.094711 6 7 0 2.109831 10.877151 5.921969 7 7 0 2.698280 12.493234 4.451687 8 7 0 -0.529509 7.361451 6.476906 9 7 0 3.814718 4.262527 11.911968 10 6 0 3.050878 11.702732 5.498296 11 6 0 1.451393 12.117215 4.223887 12 6 0 -0.144339 10.404383 5.144987 13 6 0 -0.083827 9.167760 4.205480 14 6 0 -1.387558 8.322382 4.373126 15 6 0 -1.376789 7.100103 3.447924 16 6 0 -1.519749 7.874606 5.800606 17 6 0 -2.201345 7.297040 8.062451 18 6 0 -0.888212 7.035641 7.764945 19 6 0 3.015735 4.734955 11.210632 20 6 0 0.111599 6.450095 8.664308 21 6 0 -0.089910 6.416698 10.052586 22 6 0 0.857142 5.851897 10.892022 23 6 0 2.034201 5.314797 10.349164 24 6 0 2.251413 5.349797 8.964341 25 6 0 1.294767 5.913914 8.134130 26 6 0 0.063576 9.644275 2.769434 27 6 0 1.204425 9.322829 2.034228 28 6 0 1.351663 9.799487 0.739535 29 6 0 0.395587 10.598722 0.128780 30 6 0 -0.747994 10.925731 0.851697 31 6 0 -0.893002 10.448033 2.145214 32 1 0 4.024826 11.739413 5.967454 33 1 0 0.788518 12.504034 3.463096 34 1 0 0.848974 7.941032 5.352920 35 1 0 -2.242248 8.957261 4.125855 36 1 0 -2.739488 7.104884 8.980152 37 1 0 -0.985581 6.851399 10.484967 38 1 0 0.697388 5.831417 11.965106 39 1 0 3.163161 4.933117 8.548625 40 1 0 1.454051 5.936098 7.061424 41 1 0 1.973109 8.705236 2.482059 42 1 0 0.544979 10.954417 -0.884946 43 1 0 -1.528242 11.547346 0.425291 44 1 0 -0.975347 11.056830 4.874954 45 1 0 -0.275452 10.079370 6.178280 46 1 0 -0.498774 6.482913 3.651684 47 1 0 -2.274100 6.495432 3.601926 48 1 0 -1.346553 7.413052 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893704 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621612 4.241520 4.796237 0.000000 5 N 5.414561 3.856534 5.490899 2.828658 0.000000 6 N 5.919714 5.157813 6.042327 3.047500 1.349156 7 N 7.604426 5.265450 5.337836 4.418645 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352930 9 N 9.344761 12.619557 13.021914 8.917801 10.076301 10 C 7.199901 5.798033 5.910341 3.991494 2.080886 11 C 6.558507 3.963115 5.038444 3.755487 1.344683 12 C 4.052308 3.005570 5.794574 2.422960 1.442510 13 C 4.016604 2.878395 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900327 2.441730 3.831675 15 C 3.744882 3.802753 5.648785 2.947188 5.025300 16 C 1.735204 4.200382 7.172681 2.922229 4.251205 17 C 1.714895 6.302778 9.520073 4.939671 5.875725 18 C 2.541705 6.310711 8.753978 4.025337 5.294818 19 C 8.183995 11.505319 12.133053 7.885010 9.079582 20 C 3.979910 7.584071 9.423501 4.682785 5.989992 21 C 4.700392 8.668149 10.762211 5.995311 6.961770 22 C 6.075005 9.888580 11.538852 6.873702 7.864413 23 C 6.759513 10.151967 11.111027 6.675652 7.918075 24 C 6.290284 9.249940 9.820003 5.528703 7.079069 25 C 4.972987 7.936210 8.906009 4.399566 6.067761 26 C 5.254926 2.375896 3.627928 2.357817 2.957469 27 C 6.423562 3.626350 2.351210 2.647475 3.572286 28 C 7.602562 4.082040 1.346480 4.033905 4.571036 29 C 7.848729 3.620304 2.356024 4.946770 5.044695 30 C 6.926963 2.346885 3.614200 4.797122 4.627075 31 C 5.594286 1.355584 4.073177 3.684670 3.620958 32 H 7.995279 6.872213 6.520278 4.708732 3.122896 33 H 6.727686 3.342511 4.857877 4.248771 2.133473 34 H 4.076000 4.769019 5.747059 0.978935 3.239003 35 H 2.859139 2.265270 6.244623 3.361279 4.105007 36 H 2.450968 7.214962 10.599815 6.001004 6.794071 37 H 4.426846 8.678266 11.294533 6.499051 7.204668 38 H 6.776532 10.749977 12.579428 7.892439 8.703905 39 H 7.115615 9.692780 9.656665 5.724395 7.419429 40 H 4.911228 7.321542 7.913939 3.566889 5.595377 41 H 6.561539 4.514795 2.592937 2.248799 3.694722 42 H 8.887552 4.508484 2.599922 5.991654 6.007342 43 H 7.369018 2.559813 4.514188 5.767159 5.363691 44 H 4.107638 2.313173 6.129206 3.365007 2.072306 45 H 3.473244 3.845175 6.735417 2.717106 2.046701 46 H 4.221821 4.646447 5.538029 2.604614 5.144909 47 H 3.518579 4.379054 6.626820 3.933537 5.938517 48 H 4.646180 3.474806 4.927622 3.338422 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431052 6.391818 0.000000 9 N 9.085152 11.164532 7.616793 0.000000 10 C 1.321610 1.358164 5.711705 9.852679 0.000000 11 C 2.203357 1.322123 5.622932 11.242243 2.086688 12 C 2.430738 3.595059 3.343920 9.959345 3.466979 13 C 3.268101 4.342754 2.936114 9.932267 4.233654 14 C 4.599727 5.839200 2.466886 10.018994 5.691440 15 C 5.704692 6.833710 3.156092 10.326840 6.707642 16 C 4.712097 6.398678 1.304333 8.879887 5.969637 17 C 5.998757 8.002773 2.305024 7.760159 7.319211 18 C 5.209801 7.322973 1.376178 6.856057 6.514282 19 C 8.155808 10.294417 6.471120 1.163372 9.010102 20 C 5.577830 7.807473 2.454856 5.389419 6.800970 21 C 6.465022 8.721719 3.724419 4.831549 7.651684 22 C 7.178010 9.432659 4.867731 3.509080 8.254515 23 C 7.109540 9.314032 5.075016 2.592271 8.085188 24 C 6.310921 8.461231 4.238822 3.509214 7.280961 25 C 5.494698 7.669269 2.858276 4.832110 6.598633 26 C 3.955454 4.229446 4.394130 11.252564 4.539593 27 C 4.283715 4.257603 5.156639 11.401318 4.590544 28 C 5.347317 4.780138 6.511548 12.710147 5.399581 29 C 6.047908 5.251580 7.185710 13.808742 6.091068 30 C 5.820411 5.224347 6.662943 13.694752 6.051945 31 C 4.844071 4.732861 5.331292 12.482492 5.326502 32 H 2.100660 2.150703 6.337828 9.554330 1.081679 33 H 3.230893 2.150493 6.104622 12.184571 3.146808 34 H 3.245670 4.995468 1.870688 8.083820 4.361181 35 H 5.084544 6.084249 3.317759 10.924785 6.118691 36 H 6.862826 8.894416 3.349041 7.722186 8.172629 37 H 6.827094 9.044424 4.066044 5.637505 8.043340 38 H 7.998371 10.238889 5.828089 3.490270 9.046042 39 H 6.583341 8.611411 4.881049 3.490887 7.425955 40 H 5.112965 7.166231 2.511534 5.648130 6.184439 41 H 4.070490 4.330616 4.901802 10.585479 4.386826 42 H 6.984900 5.956871 8.262009 14.806539 6.898209 43 H 6.625572 5.913549 7.425714 14.613677 6.835778 44 H 3.262951 3.967109 4.052265 10.891595 4.125074 45 H 2.528186 4.201303 2.746054 9.134568 3.763264 46 H 5.591810 6.854569 2.958826 9.579593 6.576968 47 H 6.618226 7.837110 3.472621 10.541175 7.685544 48 H 6.028576 6.809861 4.157300 11.270441 6.879821 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953195 2.505703 1.501892 2.481009 17 C 7.163181 4.732700 4.781182 3.914677 4.691752 18 C 6.620819 4.331969 4.226436 3.661897 4.345059 19 C 10.283946 8.883723 8.850379 8.888763 9.227558 20 C 7.323158 5.299766 5.225423 4.916013 5.463376 21 C 8.297304 6.323696 6.461969 6.129584 6.763481 22 C 9.169044 7.399764 7.522647 7.323796 7.871662 23 C 9.172327 7.598248 7.554881 7.514455 7.902487 24 C 8.301198 6.773178 6.532760 6.569447 6.830687 25 C 7.334540 5.583038 5.284158 5.209678 5.523114 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558679 3.558897 2.529422 3.631764 3.688050 28 C 4.185990 4.691687 3.804271 4.784156 4.697499 29 C 4.493378 5.048923 4.347064 5.135737 5.137934 30 C 4.198643 4.366755 3.844404 4.425712 4.665963 31 C 3.550104 3.092093 2.557060 3.118744 3.624878 32 H 3.131345 4.454289 5.157420 6.596354 7.553058 33 H 1.080664 2.847369 3.527441 4.801008 5.821620 34 H 4.367852 2.664208 1.921353 2.471336 3.047983 35 H 4.861882 2.744816 2.170122 1.093028 2.158158 36 H 8.081399 5.685947 5.839991 4.953252 5.697589 37 H 8.536322 6.468908 6.753566 6.299205 7.052296 38 H 10.000313 8.254365 8.482528 8.257728 8.857436 39 H 8.558317 7.242863 6.880265 7.044925 7.164087 40 H 6.801311 5.117924 4.578769 4.582143 4.735604 41 H 3.866232 3.802877 2.723067 3.875151 3.838121 42 H 5.317317 6.094078 5.431388 6.189477 6.109230 43 H 4.861307 5.049464 4.694528 5.099567 5.379332 44 H 2.727155 1.090495 2.193534 2.810508 4.225312 45 H 3.309752 1.091108 2.181672 2.753610 4.188535 46 H 5.989652 4.211117 2.772593 2.166578 1.092407 47 H 6.772783 4.711350 3.507551 2.172200 1.092936 48 H 5.768929 4.233532 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716914 3.032128 2.500736 3.716767 1.403224 22 C 5.971891 4.410131 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451131 2.424764 25 C 4.148633 3.760449 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201494 6.704822 27 C 4.868684 7.214053 6.515480 10.418053 7.307862 28 C 6.128998 8.515351 7.874787 11.750000 8.692423 29 C 6.577152 8.977098 8.523773 12.808450 9.494578 30 C 5.864868 8.202110 7.933818 12.641159 9.044729 31 C 4.514114 6.830388 6.574634 11.406108 7.713062 32 H 6.760687 7.930251 7.035225 8.807475 7.110784 33 H 5.676588 7.563473 7.156861 11.195687 8.010057 34 H 2.411573 4.130463 3.107316 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824472 2.746864 2.727993 4.584371 2.163250 38 H 6.862316 5.077541 4.648187 2.673236 3.408985 39 H 6.175243 5.882382 4.631241 2.673440 3.409786 40 H 3.767089 4.026926 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645631 6.838939 42 H 7.644930 10.048613 9.603721 13.823508 10.567166 43 H 6.510231 8.766093 8.639192 13.541786 9.826111 44 H 3.358534 5.079294 4.952737 9.799778 6.063222 45 H 2.559668 3.873051 3.486728 8.044828 4.416083 46 H 2.756278 4.797542 4.168463 8.517325 5.049756 47 H 2.702843 4.532566 4.420773 9.432605 5.596546 48 H 3.435154 5.726782 5.396694 10.188778 6.502492 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967755 8.999350 8.948746 7.848952 6.649164 27 C 8.626412 9.519900 9.267741 8.056528 6.988396 28 C 10.012708 10.904174 10.626536 9.394505 8.353499 29 C 10.779934 11.772542 11.621582 10.443297 9.318883 30 C 10.267465 11.363467 11.376514 10.290893 9.073314 31 C 8.911967 10.034646 10.110560 9.076335 7.823790 32 H 7.870874 8.303519 8.027307 7.276917 6.788530 33 H 9.013805 9.972190 10.032686 9.142585 8.093487 34 H 5.029111 5.919983 5.767523 4.660868 3.470312 35 H 6.798027 8.064150 8.383623 7.524476 6.151318 36 H 2.940065 4.261569 5.278893 5.290527 4.290615 37 H 1.085424 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150504 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173515 8.950665 8.566805 7.304547 6.340153 42 H 11.858482 12.838619 12.658133 11.460024 10.359179 43 H 11.003507 12.152393 12.248221 11.207622 9.956462 44 H 7.008759 8.164217 8.485004 7.726920 6.498094 45 H 5.334777 6.432236 6.740321 6.042851 4.862301 46 H 6.414289 7.393184 7.255115 6.088662 4.861365 47 H 6.810867 7.960170 8.092007 7.109729 5.797918 48 H 7.817831 8.910149 8.888494 7.764000 6.487885 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505310 5.409696 6.183871 6.968692 7.043640 33 H 3.030665 3.512081 3.879368 3.860347 3.416331 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102168 36 H 7.271774 8.289728 9.586771 10.019101 9.199821 37 H 8.272263 9.072987 10.446405 11.099580 10.462147 38 H 9.974968 10.538946 11.924223 12.763890 12.310525 39 H 8.074744 8.095900 9.377898 10.519142 10.509580 40 H 5.839963 6.066709 7.409625 8.421517 8.264753 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978428 4.908928 4.961400 4.031808 45 H 3.453184 4.464925 5.683817 6.108720 5.414066 46 H 3.329986 3.685400 4.785853 5.490958 5.257440 47 H 4.009113 4.748893 5.679456 6.002246 5.433260 48 H 2.665062 3.207689 3.966856 4.283290 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360992 0.000000 33 H 2.965041 4.162949 0.000000 34 H 4.428195 4.989127 4.939239 0.000000 35 H 2.822375 7.099864 4.712153 3.477652 0.000000 36 H 7.829593 8.735626 8.487376 5.170398 5.219459 37 H 9.082721 8.330953 9.187294 5.557949 6.815583 38 H 10.966894 9.052518 10.808159 6.942223 8.936790 39 H 9.373923 7.330115 9.424454 4.961406 8.060588 40 H 7.073566 6.440817 7.518556 2.702751 5.604250 41 H 3.371261 5.056061 4.098360 3.176402 4.531536 42 H 3.392062 7.725345 4.622348 6.934254 6.071688 43 H 2.137792 7.847868 3.938387 6.552724 4.573020 44 H 2.798017 5.163449 2.683088 3.642087 2.564054 45 H 4.096694 4.614388 3.792525 2.553046 3.056119 46 H 4.259935 7.311398 6.160080 2.614716 3.063811 47 H 4.433114 8.530623 6.745532 3.861261 2.517165 48 H 3.079326 7.764576 5.621802 3.716568 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726922 2.462430 0.000000 39 H 6.304289 4.964000 4.308053 0.000000 40 H 4.757451 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731386 9.990720 7.242122 5.376628 42 H 11.087236 12.184100 13.834457 11.493616 9.442179 43 H 9.715361 11.115012 13.068765 11.478060 9.187950 44 H 5.965125 7.011276 8.965112 8.253664 6.074909 45 H 4.771743 5.428779 7.244231 6.627709 4.575787 46 H 5.813795 6.860504 8.424265 6.308064 3.967223 47 H 5.432617 7.011651 8.900193 7.514950 5.116648 48 H 6.732038 8.111480 9.907128 8.017529 5.634202 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958048 4.510632 0.000000 45 H 4.539418 7.164354 6.068057 1.773115 0.000000 46 H 3.523769 6.454826 6.092446 4.758595 4.400916 47 H 4.916922 6.925444 6.014079 4.910572 4.845287 48 H 3.563211 5.188128 4.585724 4.419877 4.745975 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432144357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888058022 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000009 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2987 2515. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2556. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2835 2428. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000254 -0.000002998 -0.000001864 2 9 -0.000000507 -0.000001620 -0.000000929 3 9 0.000002117 0.000002578 0.000001283 4 8 0.000000677 0.000000693 0.000000437 5 7 -0.000002005 0.000000747 0.000000793 6 7 -0.000002326 0.000001477 0.000001311 7 7 -0.000002841 0.000002180 0.000001812 8 7 0.000000417 -0.000000837 -0.000000676 9 7 0.000000162 0.000002044 0.000001282 10 6 -0.000002722 0.000002282 0.000001941 11 6 -0.000002452 0.000001053 0.000001076 12 6 -0.000001400 -0.000000332 -0.000000006 13 6 -0.000000005 -0.000000179 -0.000000158 14 6 0.000000808 -0.000001259 -0.000000979 15 6 0.000002281 -0.000001213 -0.000001152 16 6 0.000000466 -0.000001698 -0.000001062 17 6 -0.000000325 -0.000002558 -0.000001529 18 6 0.000000037 -0.000001376 -0.000000866 19 6 0.000000038 0.000001519 0.000000853 20 6 0.000000035 -0.000000642 -0.000000490 21 6 -0.000000650 -0.000001061 -0.000000479 22 6 -0.000000667 -0.000000324 -0.000000118 23 6 0.000000157 0.000000727 0.000000434 24 6 0.000000808 0.000001139 0.000000664 25 6 0.000000772 0.000000472 0.000000178 26 6 0.000000523 0.000000133 0.000000000 27 6 0.000001135 0.000001228 0.000000629 28 6 0.000001449 0.000001555 0.000000706 29 6 0.000001135 0.000000799 0.000000325 30 6 0.000000408 -0.000000267 -0.000000217 31 6 0.000000170 -0.000000582 -0.000000395 32 1 -0.000003000 0.000003078 0.000002468 33 1 -0.000002298 0.000000678 0.000000819 34 1 0.000000552 0.000000493 0.000000163 35 1 0.000000355 -0.000002002 -0.000001319 36 1 -0.000000732 -0.000003110 -0.000001868 37 1 -0.000001296 -0.000001854 -0.000000937 38 1 -0.000001223 -0.000000620 -0.000000198 39 1 0.000001389 0.000001986 0.000001009 40 1 0.000001358 0.000000720 0.000000237 41 1 0.000001457 0.000001825 0.000000902 42 1 0.000001354 0.000001084 0.000000455 43 1 0.000000145 -0.000000870 -0.000000581 44 1 -0.000001842 -0.000001019 -0.000000333 45 1 -0.000001709 -0.000000665 -0.000000129 46 1 0.000002714 -0.000000447 -0.000000736 47 1 0.000002733 -0.000001956 -0.000001693 48 1 0.000002599 -0.000001000 -0.000001062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003110 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 0.000000097 RMS 0.000000023 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 96 DE= -2.73D-11 DEPred=-9.05D-12 R= 3.02D+00 Trust test= 3.02D+00 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00220 0.00289 0.00331 0.00459 0.00743 Eigenvalues --- 0.00872 0.00966 0.01494 0.01607 0.01657 Eigenvalues --- 0.01811 0.01901 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 0.02233 Eigenvalues --- 0.02239 0.02242 0.02291 0.02303 0.02444 Eigenvalues --- 0.02491 0.02589 0.03186 0.03549 0.04688 Eigenvalues --- 0.04812 0.04897 0.05282 0.05515 0.05569 Eigenvalues --- 0.05636 0.06072 0.06436 0.06749 0.07247 Eigenvalues --- 0.07366 0.08478 0.08513 0.09369 0.12829 Eigenvalues --- 0.15293 0.15722 0.15806 0.15922 0.15988 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16016 Eigenvalues --- 0.16035 0.16109 0.16174 0.17100 0.18630 Eigenvalues --- 0.19370 0.20621 0.21290 0.22017 0.22172 Eigenvalues --- 0.22719 0.22960 0.23456 0.23717 0.23983 Eigenvalues --- 0.24355 0.24716 0.24956 0.24978 0.25073 Eigenvalues --- 0.25186 0.25452 0.25804 0.25920 0.27568 Eigenvalues --- 0.28207 0.29626 0.29978 0.30222 0.30694 Eigenvalues --- 0.31956 0.33679 0.34394 0.34469 0.34595 Eigenvalues --- 0.34615 0.34871 0.34904 0.35018 0.35293 Eigenvalues --- 0.35364 0.35392 0.35422 0.35432 0.35460 Eigenvalues --- 0.35658 0.35916 0.36083 0.36727 0.37158 Eigenvalues --- 0.41003 0.41433 0.42290 0.42361 0.42869 Eigenvalues --- 0.43159 0.43802 0.45378 0.46278 0.46563 Eigenvalues --- 0.46840 0.47019 0.47172 0.47434 0.47818 Eigenvalues --- 0.47986 0.48472 0.49532 0.51948 0.52330 Eigenvalues --- 0.53303 0.54245 0.54782 0.56194 0.59461 Eigenvalues --- 0.64076 0.67638 1.25882 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.13762956D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20276961D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 -0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 -0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 -0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05115 0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 -0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 -0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 -0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 -0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 -0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 -0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 -0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 -0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 -0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89004 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06149 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09593 D14 -1.55337 -0.00000 0.00000 -0.00001 -0.00001 -1.55339 D15 2.59041 -0.00000 0.00000 -0.00002 -0.00002 2.59040 D16 0.54158 -0.00000 0.00000 -0.00002 -0.00002 0.54156 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00002 -0.00002 -0.65842 D19 -2.70723 -0.00000 0.00000 -0.00002 -0.00002 -2.70725 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00001 -0.00001 0.94594 D31 3.06815 -0.00000 0.00000 -0.00001 -0.00001 3.06814 D32 -1.10194 -0.00000 0.00000 -0.00001 -0.00001 -1.10195 D33 3.06661 -0.00000 0.00000 -0.00001 -0.00001 3.06660 D34 -1.09437 -0.00000 0.00000 -0.00001 -0.00001 -1.09438 D35 1.01872 -0.00000 0.00000 -0.00001 -0.00001 1.01871 D36 -1.11841 -0.00000 0.00000 -0.00001 -0.00001 -1.11842 D37 1.00380 -0.00000 0.00000 -0.00001 -0.00001 1.00379 D38 3.11689 -0.00000 0.00000 -0.00001 -0.00001 3.11688 D39 -1.04089 -0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98310 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 -0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00001 0.00001 2.85479 D74 -0.28468 0.00000 0.00000 0.00001 0.00001 -0.28466 D75 -0.29985 0.00000 0.00000 0.00002 0.00002 -0.29983 D76 2.84389 0.00000 0.00000 0.00002 0.00002 2.84390 D77 3.13309 -0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03254 D103 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.733250D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995285 7.984988 6.706998 2 9 0 -2.013257 10.796960 2.824108 3 9 0 2.464997 9.474904 0.055333 4 8 0 1.049348 8.394187 4.508633 5 7 0 1.082633 11.161255 5.094716 6 7 0 2.109824 10.877147 5.921991 7 7 0 2.698306 12.493208 4.451697 8 7 0 -0.529509 7.361457 6.476906 9 7 0 3.814725 4.262545 11.911970 10 6 0 3.050884 11.702715 5.498320 11 6 0 1.451419 12.117196 4.223884 12 6 0 -0.144338 10.404387 5.144985 13 6 0 -0.083829 9.167763 4.205478 14 6 0 -1.387561 8.322387 4.373126 15 6 0 -1.376797 7.100108 3.447922 16 6 0 -1.519750 7.874609 5.800606 17 6 0 -2.201347 7.297031 8.062447 18 6 0 -0.888213 7.035640 7.764943 19 6 0 3.015741 4.734969 11.210633 20 6 0 0.111600 6.450098 8.664307 21 6 0 -0.089920 6.416679 10.052583 22 6 0 0.857134 5.851882 10.892019 23 6 0 2.034206 5.314808 10.349165 24 6 0 2.251429 5.349829 8.964344 25 6 0 1.294781 5.913942 8.134132 26 6 0 0.063572 9.644276 2.769431 27 6 0 1.204417 9.322825 2.034221 28 6 0 1.351652 9.799481 0.739528 29 6 0 0.395577 10.598718 0.128775 30 6 0 -0.748000 10.925732 0.851694 31 6 0 -0.893006 10.448037 2.145213 32 1 0 4.024825 11.739394 5.967492 33 1 0 0.788557 12.504011 3.463081 34 1 0 0.848972 7.941037 5.352919 35 1 0 -2.242250 8.957268 4.125858 36 1 0 -2.739493 7.104870 8.980146 37 1 0 -0.985602 6.851360 10.484963 38 1 0 0.697371 5.831385 11.965102 39 1 0 3.163187 4.933169 8.548630 40 1 0 1.454074 5.936142 7.061428 41 1 0 1.973100 8.705230 2.482051 42 1 0 0.544967 10.954411 -0.884953 43 1 0 -1.528247 11.547349 0.425290 44 1 0 -0.975341 11.056839 4.874950 45 1 0 -0.275457 10.079373 6.178277 46 1 0 -0.498781 6.482917 3.651680 47 1 0 -2.274108 6.495438 3.601927 48 1 0 -1.346563 7.413058 2.401009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893710 0.000000 3 F 8.733795 5.428508 0.000000 4 O 4.621614 4.241520 4.796237 0.000000 5 N 5.414568 3.856540 5.490910 2.828651 0.000000 6 N 5.919710 5.157819 6.042359 3.047504 1.349156 7 N 7.604434 5.265466 5.337847 4.418629 2.190427 8 N 2.553779 5.229447 7.393938 2.726430 4.352920 9 N 9.344761 12.619556 13.021916 8.917801 10.076283 10 C 7.199900 5.798045 5.910374 3.991489 2.080886 11 C 6.558519 3.963127 5.038439 3.755468 1.344683 12 C 4.052317 3.005568 5.794577 2.422960 1.442509 13 C 4.016608 2.878394 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900325 2.441730 3.831674 15 C 3.744876 3.802754 5.648778 2.947190 5.025300 16 C 1.735205 4.200384 7.172678 2.922229 4.251202 17 C 1.714895 6.302783 9.520072 4.939673 5.875728 18 C 2.541705 6.310713 8.753977 4.025338 5.294813 19 C 8.183996 11.505318 12.133055 7.885010 9.079565 20 C 3.979910 7.584072 9.423501 4.682786 5.989983 21 C 4.700392 8.668157 10.762219 5.995319 6.961777 22 C 6.075004 9.888586 11.538859 6.873709 7.864415 23 C 6.759513 10.151966 11.111028 6.675652 7.918060 24 C 6.290285 9.249934 9.819996 5.528695 7.079038 25 C 4.972988 7.936204 8.906001 4.399556 6.067731 26 C 5.254929 2.375896 3.627928 2.357818 2.957475 27 C 6.423562 3.626350 2.351210 2.647476 3.572294 28 C 7.602562 4.082040 1.346480 4.033906 4.571046 29 C 7.848730 3.620304 2.356024 4.946770 5.044707 30 C 6.926966 2.346885 3.614200 4.797123 4.627085 31 C 5.594289 1.355584 4.073177 3.684670 3.620966 32 H 7.995273 6.872225 6.520323 4.708731 3.122896 33 H 6.727706 3.342525 4.857848 4.248747 2.133473 34 H 4.076000 4.769018 5.747060 0.978935 3.238992 35 H 2.859139 2.265272 6.244621 3.361279 4.105008 36 H 2.450967 7.214967 10.599814 6.001007 6.794076 37 H 4.426845 8.678279 11.294547 6.499066 7.204690 38 H 6.776531 10.749986 12.579441 7.892450 8.703916 39 H 7.115616 9.692769 9.656652 5.724381 7.419386 40 H 4.911231 7.321530 7.913922 3.566868 5.595331 41 H 6.561538 4.514795 2.592937 2.248800 3.694727 42 H 8.887552 4.508484 2.599922 5.991654 6.007354 43 H 7.369021 2.559814 4.514188 5.767159 5.363702 44 H 4.107657 2.313171 6.129205 3.365007 2.072307 45 H 3.473249 3.845169 6.735422 2.717107 2.046700 46 H 4.221815 4.646447 5.538021 2.604616 5.144907 47 H 3.518568 4.379056 6.626814 3.933538 5.938516 48 H 4.646174 3.474807 4.927616 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431037 6.391802 0.000000 9 N 9.085125 11.164492 7.616794 0.000000 10 C 1.321610 1.358164 5.711686 9.852638 0.000000 11 C 2.203357 1.322124 5.622920 11.242216 2.086688 12 C 2.430738 3.595059 3.343918 9.959342 3.466979 13 C 3.268107 4.342751 2.936113 9.932267 4.233656 14 C 4.599727 5.839198 2.466887 10.018996 5.691439 15 C 5.704697 6.833707 3.156096 10.326847 6.707643 16 C 4.712089 6.398673 1.304333 8.879888 5.969629 17 C 5.998748 8.002773 2.305024 7.760159 7.319202 18 C 5.209787 7.322961 1.376178 6.856057 6.514265 19 C 8.155782 10.294379 6.471121 1.163372 9.010063 20 C 5.577810 7.807453 2.454857 5.389419 6.800945 21 C 6.465017 8.721716 3.724421 4.831549 7.651675 22 C 7.178002 9.432649 4.867732 3.509079 8.254500 23 C 7.109515 9.313999 5.075016 2.592271 8.085152 24 C 6.310880 8.461178 4.238822 3.509214 7.280907 25 C 5.494658 7.669221 2.858274 4.832110 6.598583 26 C 3.955471 4.229451 4.394130 11.252564 4.539608 27 C 4.283740 4.257607 5.156637 11.401319 4.590566 28 C 5.347346 4.780151 6.511546 12.710148 5.399611 29 C 6.047935 5.251601 7.185709 13.808742 6.091099 30 C 5.820432 5.224369 6.662943 13.694752 6.051971 31 C 4.844087 4.732876 5.331291 12.482491 5.326520 32 H 2.100660 2.150703 6.337807 9.554279 1.081679 33 H 3.230893 2.150493 6.104613 12.184547 3.146808 34 H 3.245664 4.995447 1.870687 8.083820 4.361167 35 H 5.084543 6.084253 3.317759 10.924785 6.118693 36 H 6.862817 8.894419 3.349041 7.722187 8.172622 37 H 6.827103 9.044442 4.066047 5.637504 8.043349 38 H 7.998371 10.238890 5.828091 3.490270 9.046038 39 H 6.583289 8.611340 4.881048 3.490887 7.425884 40 H 5.112911 7.166165 2.511531 5.648129 6.184373 41 H 4.070516 4.330612 4.901800 10.585481 4.386845 42 H 6.984929 5.956895 8.262008 14.806540 6.898243 43 H 6.625590 5.913574 7.425714 14.613677 6.835804 44 H 3.262948 3.967113 4.052268 10.891594 4.125074 45 H 2.528179 4.201302 2.746050 9.134568 3.763259 46 H 5.591814 6.854560 2.958830 9.579603 6.576966 47 H 6.618227 7.837107 3.472624 10.541182 7.685543 48 H 6.028585 6.809862 4.157304 11.270449 6.879828 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325128 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811376 3.913723 2.553596 1.532997 0.000000 16 C 5.414189 2.953197 2.505704 1.501892 2.481009 17 C 7.163187 4.732709 4.781185 3.914677 4.691748 18 C 6.620814 4.331972 4.226438 3.661897 4.345059 19 C 10.283921 8.883720 8.850379 8.888765 9.227565 20 C 7.323146 5.299767 5.225424 4.916014 5.463379 21 C 8.297310 6.323709 6.461977 6.129587 6.763481 22 C 9.169043 7.399773 7.522654 7.323798 7.871664 23 C 9.172305 7.598247 7.554881 7.514457 7.902492 24 C 8.301158 6.773164 6.532753 6.569447 6.830696 25 C 7.334503 5.583024 5.284151 5.209677 5.523123 26 C 3.186987 2.502848 1.520204 2.534761 3.001300 27 C 3.558671 3.558899 2.529422 3.631762 3.688046 28 C 4.185989 4.691689 3.804272 4.784154 4.697494 29 C 4.493384 5.048924 4.347064 5.135736 5.137930 30 C 4.198654 4.366755 3.844404 4.425712 4.665960 31 C 3.550112 3.092093 2.557060 3.118744 3.624877 32 H 3.131345 4.454288 5.157424 6.596353 7.553061 33 H 1.080664 2.847370 3.527430 4.801006 5.821611 34 H 4.367833 2.664205 1.921353 2.471336 3.047986 35 H 4.861887 2.744815 2.170122 1.093028 2.158158 36 H 8.081409 5.685956 5.839995 4.953252 5.697584 37 H 8.536346 6.468933 6.753581 6.299210 7.052294 38 H 10.000323 8.254381 8.482539 8.257732 8.857436 39 H 8.558260 7.242841 6.880253 7.044923 7.164098 40 H 6.801256 5.117898 4.578752 4.582141 4.735617 41 H 3.866218 3.802879 2.723067 3.875149 3.838116 42 H 5.317325 6.094080 5.431388 6.189475 6.109225 43 H 4.861322 5.049464 4.694528 5.099567 5.379331 44 H 2.727161 1.090495 2.193535 2.810513 4.225316 45 H 3.309754 1.091108 2.181671 2.753606 4.188532 46 H 5.989641 4.211117 2.772594 2.166578 1.092407 47 H 6.772779 4.711350 3.507551 2.172200 1.092936 48 H 5.768925 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217349 5.715419 10.201495 6.704823 27 C 4.868682 7.214054 6.515480 10.418054 7.307862 28 C 6.128996 8.515351 7.874787 11.750001 8.692424 29 C 6.577151 8.977099 8.523773 12.808450 9.494578 30 C 5.864868 8.202112 7.933819 12.641159 9.044730 31 C 4.514115 6.830392 6.574636 11.406107 7.713063 32 H 6.760676 7.930237 7.035203 8.807426 7.110753 33 H 5.676590 7.563487 7.156861 11.195666 8.010050 34 H 2.411573 4.130464 3.107317 7.020440 3.705660 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611673 2.942314 37 H 4.824474 2.746860 2.727994 4.584370 2.163250 38 H 6.862317 5.077539 4.648187 2.673236 3.408985 39 H 6.175242 5.882384 4.631241 2.673441 3.409786 40 H 3.767088 4.026930 2.681443 4.593204 2.153046 41 H 4.889043 7.109842 6.235671 9.645632 6.838940 42 H 7.644929 10.048614 9.603722 13.823508 10.567167 43 H 6.510232 8.766096 8.639194 13.541786 9.826112 44 H 3.358543 5.079309 4.952746 9.799778 6.063228 45 H 2.559665 3.873058 3.486731 8.044828 4.416085 46 H 2.756277 4.797539 4.168464 8.517333 5.049760 47 H 2.702842 4.532558 4.420772 9.432611 5.596548 48 H 3.435154 5.726779 5.396695 10.188785 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967763 8.999357 8.948746 7.848945 6.649157 27 C 8.626420 9.519907 9.267742 8.056521 6.988388 28 C 10.012716 10.904181 10.626537 9.394498 8.353492 29 C 10.779941 11.772549 11.621583 10.443290 9.318876 30 C 10.267472 11.363474 11.376515 10.290887 9.073307 31 C 8.911975 10.034652 10.110560 9.076328 7.823783 32 H 7.870858 8.303496 8.027262 7.276854 6.788473 33 H 9.013816 9.972194 10.032669 9.142550 8.093454 34 H 5.029119 5.919989 5.767524 4.660862 3.470304 35 H 6.798029 8.064152 8.383623 7.524474 6.151316 36 H 2.940062 4.261568 5.278895 5.290531 4.290619 37 H 1.085424 2.135492 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173523 8.950672 8.566806 7.304540 6.340144 42 H 11.858490 12.838626 12.658134 11.460017 10.359172 43 H 11.003515 12.152399 12.248222 11.207616 9.956456 44 H 7.008776 8.164231 8.485006 7.726911 6.498085 45 H 5.334792 6.432248 6.740322 6.042840 4.862287 46 H 6.414290 7.393187 7.255123 6.088673 4.861376 47 H 6.810862 7.960168 8.092013 7.109741 5.797930 48 H 7.817833 8.910151 8.888500 7.764008 6.487892 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505329 5.409725 6.183909 6.968731 7.043671 33 H 3.030650 3.512054 3.879343 3.860333 3.416330 34 H 3.192536 3.612399 4.998988 5.878819 5.632029 35 H 2.762008 4.048220 5.009260 5.062525 4.102168 36 H 7.271776 8.289729 9.586771 10.019102 9.199824 37 H 8.272278 9.073001 10.446419 11.099594 10.462162 38 H 9.974979 10.538958 11.924235 12.763902 12.310536 39 H 8.074732 8.095887 9.377885 10.519129 10.509568 40 H 5.839948 6.066692 7.409609 8.421503 8.264740 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740052 3.978428 4.908927 4.961398 4.031806 45 H 3.453184 4.464928 5.683820 6.108722 5.414065 46 H 3.329984 3.685394 4.785847 5.490952 5.257436 47 H 4.009111 4.748889 5.679451 6.002242 5.433258 48 H 2.665061 3.207685 3.966850 4.283285 3.885555 31 32 33 34 35 31 C 0.000000 32 H 6.361013 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989114 4.939218 0.000000 35 H 2.822376 7.099865 4.712160 3.477651 0.000000 36 H 7.829597 8.735611 8.487395 5.170400 5.219458 37 H 9.082736 8.330955 9.187325 5.557961 6.815587 38 H 10.966904 9.052505 10.808174 6.942232 8.936793 39 H 9.373912 7.330034 9.424401 4.961394 8.060586 40 H 7.073552 6.440745 7.518505 2.702731 5.604247 41 H 3.371261 5.056088 4.098329 3.176403 4.531534 42 H 3.392062 7.725388 4.622336 6.934254 6.071687 43 H 2.137792 7.847898 3.938395 6.552723 4.573021 44 H 2.798014 5.163448 2.683099 3.642087 2.564059 45 H 4.096692 4.614383 3.792530 2.553045 3.056112 46 H 4.259933 7.311399 6.160064 2.614721 3.063811 47 H 4.433113 8.530623 6.745528 3.861264 2.517166 48 H 3.079325 7.764587 5.621792 3.716572 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324838 0.000000 38 H 4.726918 2.462429 0.000000 39 H 6.304294 4.964000 4.308053 0.000000 40 H 4.757458 4.302352 4.962821 2.477659 0.000000 41 H 8.185043 8.731400 9.990732 7.242108 5.376609 42 H 11.087237 12.184115 13.834469 11.493604 9.442164 43 H 9.715364 11.115026 13.068775 11.478048 9.187938 44 H 5.965143 7.011306 8.965132 8.253646 6.074889 45 H 4.771752 5.428805 7.244249 6.627690 4.575762 46 H 5.813791 6.860503 8.424266 6.308078 3.967239 47 H 5.432608 7.011641 8.900188 7.514967 5.116668 48 H 6.732033 8.111480 9.907130 8.017539 5.634212 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958046 4.510630 0.000000 45 H 4.539423 7.164356 6.068055 1.773115 0.000000 46 H 3.523763 6.454820 6.092443 4.758598 4.400916 47 H 4.916918 6.925440 6.014078 4.910576 4.845283 48 H 3.563207 5.188123 4.585722 4.419879 4.745973 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432129655 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888043519 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000010 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 844. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2258 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2557. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2029 88. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000156 -0.000003043 -0.000001858 2 9 -0.000000501 -0.000001641 -0.000000961 3 9 0.000002138 0.000002588 0.000001271 4 8 0.000000650 0.000000768 0.000000265 5 7 -0.000002230 0.000000809 0.000000667 6 7 -0.000002002 0.000001336 0.000001414 7 7 -0.000002977 0.000002064 0.000001856 8 7 0.000000427 -0.000000893 -0.000000669 9 7 0.000000145 0.000002047 0.000001269 10 6 -0.000002734 0.000002382 0.000001881 11 6 -0.000002230 0.000001248 0.000001131 12 6 -0.000001529 -0.000000522 -0.000000036 13 6 0.000000184 -0.000000156 -0.000000138 14 6 0.000000751 -0.000001340 -0.000000920 15 6 0.000002309 -0.000001110 -0.000001068 16 6 0.000000282 -0.000001619 -0.000001165 17 6 -0.000000408 -0.000002491 -0.000001612 18 6 -0.000000011 -0.000001399 -0.000000733 19 6 0.000000089 0.000001501 0.000000866 20 6 0.000000051 -0.000000642 -0.000000367 21 6 -0.000000696 -0.000000987 -0.000000570 22 6 -0.000000530 -0.000000375 -0.000000134 23 6 0.000000054 0.000000761 0.000000525 24 6 0.000000800 0.000001121 0.000000628 25 6 0.000000802 0.000000404 0.000000142 26 6 0.000000476 0.000000157 0.000000056 27 6 0.000001272 0.000001216 0.000000507 28 6 0.000001363 0.000001561 0.000000804 29 6 0.000001138 0.000000809 0.000000315 30 6 0.000000508 -0.000000282 -0.000000277 31 6 0.000000044 -0.000000527 -0.000000385 32 1 -0.000003041 0.000003072 0.000002436 33 1 -0.000002318 0.000000663 0.000000848 34 1 0.000000575 0.000000389 0.000000278 35 1 0.000000336 -0.000001997 -0.000001341 36 1 -0.000000643 -0.000003127 -0.000001861 37 1 -0.000001284 -0.000001818 -0.000000958 38 1 -0.000001214 -0.000000599 -0.000000197 39 1 0.000001376 0.000001960 0.000001019 40 1 0.000001327 0.000000723 0.000000214 41 1 0.000001448 0.000001820 0.000000922 42 1 0.000001346 0.000001080 0.000000482 43 1 0.000000131 -0.000000878 -0.000000569 44 1 -0.000001864 -0.000001017 -0.000000394 45 1 -0.000001712 -0.000000586 -0.000000054 46 1 0.000002725 -0.000000459 -0.000000744 47 1 0.000002732 -0.000001974 -0.000001706 48 1 0.000002603 -0.000000997 -0.000001078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003127 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 0.000000252 RMS 0.000000041 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= 5.55D-11 DEPred=-5.73D-12 R=-9.68D+00 Trust test=-9.68D+00 RLast= 6.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00236 0.00295 0.00350 0.00495 0.00686 Eigenvalues --- 0.00879 0.00969 0.01497 0.01611 0.01657 Eigenvalues --- 0.01811 0.01902 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 0.02233 Eigenvalues --- 0.02239 0.02242 0.02290 0.02305 0.02440 Eigenvalues --- 0.02492 0.02612 0.03186 0.03550 0.04691 Eigenvalues --- 0.04814 0.04907 0.05278 0.05507 0.05564 Eigenvalues --- 0.05636 0.06065 0.06459 0.06734 0.07219 Eigenvalues --- 0.07349 0.08487 0.08499 0.09366 0.12813 Eigenvalues --- 0.15183 0.15676 0.15792 0.15909 0.15987 Eigenvalues --- 0.15999 0.16002 0.16004 0.16007 0.16016 Eigenvalues --- 0.16032 0.16108 0.16163 0.17051 0.18615 Eigenvalues --- 0.19275 0.20661 0.21240 0.22013 0.22173 Eigenvalues --- 0.22745 0.22962 0.23446 0.23711 0.23983 Eigenvalues --- 0.24351 0.24717 0.24952 0.24975 0.25077 Eigenvalues --- 0.25190 0.25454 0.25806 0.25918 0.27524 Eigenvalues --- 0.28149 0.29631 0.29982 0.30223 0.30680 Eigenvalues --- 0.31912 0.33687 0.34389 0.34470 0.34592 Eigenvalues --- 0.34614 0.34866 0.34894 0.35018 0.35293 Eigenvalues --- 0.35364 0.35392 0.35424 0.35432 0.35459 Eigenvalues --- 0.35658 0.35917 0.36082 0.36725 0.37138 Eigenvalues --- 0.40875 0.41434 0.42300 0.42328 0.42878 Eigenvalues --- 0.43062 0.43780 0.45378 0.46251 0.46550 Eigenvalues --- 0.46826 0.46958 0.47191 0.47400 0.47827 Eigenvalues --- 0.47990 0.48427 0.49545 0.51907 0.52254 Eigenvalues --- 0.53228 0.54275 0.54802 0.56185 0.59387 Eigenvalues --- 0.63880 0.67560 1.25836 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-3.02734021D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35622189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 -0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89004 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 -0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 -0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 -0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09593 0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55339 0.00000 0.00000 0.00001 0.00001 -1.55337 D15 2.59040 0.00000 0.00000 0.00002 0.00002 2.59041 D16 0.54156 0.00000 0.00000 0.00002 0.00002 0.54158 D17 1.48099 0.00000 0.00000 0.00002 0.00002 1.48100 D18 -0.65842 0.00000 0.00000 0.00002 0.00002 -0.65840 D19 -2.70725 0.00000 0.00000 0.00002 0.00002 -2.70723 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00001 0.00001 0.94595 D31 3.06814 0.00000 0.00000 0.00001 0.00001 3.06815 D32 -1.10195 0.00000 0.00000 0.00001 0.00001 -1.10194 D33 3.06660 -0.00000 0.00000 0.00001 0.00001 3.06661 D34 -1.09438 0.00000 0.00000 0.00001 0.00001 -1.09437 D35 1.01871 0.00000 0.00000 0.00001 0.00001 1.01872 D36 -1.11842 -0.00000 0.00000 0.00001 0.00001 -1.11841 D37 1.00379 0.00000 0.00000 0.00001 0.00001 1.00380 D38 3.11688 0.00000 0.00000 0.00001 0.00001 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98310 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28468 D75 -0.29983 -0.00000 0.00000 -0.00002 -0.00002 -0.29985 D76 2.84390 -0.00000 0.00000 -0.00002 -0.00002 2.84388 D77 3.13310 0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 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 0.000023 0.000004 NO Predicted change in Energy=-1.101075D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995280 7.984999 6.707002 2 9 0 -2.013256 10.796949 2.824105 3 9 0 2.465014 9.474918 0.055345 4 8 0 1.049352 8.394185 4.508637 5 7 0 1.082624 11.161263 5.094711 6 7 0 2.109829 10.877155 5.921968 7 7 0 2.698275 12.493240 4.451686 8 7 0 -0.529509 7.361449 6.476906 9 7 0 3.814716 4.262521 11.911966 10 6 0 3.050875 11.702737 5.498295 11 6 0 1.451389 12.117218 4.223886 12 6 0 -0.144340 10.404383 5.144987 13 6 0 -0.083826 9.167760 4.205480 14 6 0 -1.387557 8.322381 4.373125 15 6 0 -1.376787 7.100101 3.447924 16 6 0 -1.519749 7.874606 5.800606 17 6 0 -2.201343 7.297043 8.062452 18 6 0 -0.888212 7.035641 7.764945 19 6 0 3.015733 4.734950 11.210631 20 6 0 0.111599 6.450094 8.664309 21 6 0 -0.089906 6.416704 10.052587 22 6 0 0.857146 5.851902 10.892022 23 6 0 2.034200 5.314794 10.349164 24 6 0 2.251409 5.349787 8.964339 25 6 0 1.294763 5.913906 8.134129 26 6 0 0.063577 9.644275 2.769434 27 6 0 1.204426 9.322830 2.034229 28 6 0 1.351665 9.799488 0.739536 29 6 0 0.395588 10.598722 0.128781 30 6 0 -0.747993 10.925730 0.851696 31 6 0 -0.893002 10.448032 2.145214 32 1 0 4.024823 11.739421 5.967453 33 1 0 0.788512 12.504036 3.463097 34 1 0 0.848975 7.941032 5.352921 35 1 0 -2.242247 8.957259 4.125854 36 1 0 -2.739486 7.104888 8.980153 37 1 0 -0.985574 6.851412 10.484969 38 1 0 0.697395 5.831428 11.965107 39 1 0 3.163153 4.933100 8.548623 40 1 0 1.454044 5.936085 7.061422 41 1 0 1.973111 8.705238 2.482060 42 1 0 0.544981 10.954418 -0.884946 43 1 0 -1.528241 11.547344 0.425290 44 1 0 -0.975349 11.056828 4.874954 45 1 0 -0.275453 10.079370 6.178280 46 1 0 -0.498771 6.482912 3.651686 47 1 0 -2.274097 6.495430 3.601926 48 1 0 -1.346550 7.413050 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893702 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621611 4.241520 4.796237 0.000000 5 N 5.414558 3.856533 5.490898 2.828659 0.000000 6 N 5.919712 5.157812 6.042324 3.047500 1.349156 7 N 7.604423 5.265449 5.337835 4.418647 2.190427 8 N 2.553779 5.229447 7.393940 2.726431 4.352932 9 N 9.344760 12.619558 13.021914 8.917800 10.076305 10 C 7.199899 5.798031 5.910339 3.991496 2.080886 11 C 6.558503 3.963113 5.038444 3.755489 1.344684 12 C 4.052304 3.005570 5.794573 2.422960 1.442510 13 C 4.016603 2.878395 4.880015 1.405139 2.474953 14 C 2.854047 2.985708 5.900328 2.441730 3.831675 15 C 3.744884 3.802753 5.648786 2.947187 5.025300 16 C 1.735204 4.200381 7.172681 2.922229 4.251205 17 C 1.714895 6.302777 9.520073 4.939670 5.875723 18 C 2.541705 6.310710 8.753978 4.025337 5.294818 19 C 8.183995 11.505320 12.133053 7.885009 9.079586 20 C 3.979910 7.584071 9.423501 4.682785 5.989994 21 C 4.700392 8.668147 10.762208 5.995308 6.961767 22 C 6.075005 9.888579 11.538849 6.873700 7.864411 23 C 6.759512 10.151967 11.111027 6.675651 7.918078 24 C 6.290283 9.249942 9.820006 5.528705 7.079077 25 C 4.972987 7.936212 8.906012 4.399569 6.067769 26 C 5.254925 2.375896 3.627928 2.357817 2.957469 27 C 6.423561 3.626350 2.351210 2.647476 3.572285 28 C 7.602562 4.082040 1.346480 4.033905 4.571035 29 C 7.848728 3.620304 2.356024 4.946770 5.044693 30 C 6.926962 2.346885 3.614200 4.797123 4.627073 31 C 5.594284 1.355584 4.073177 3.684670 3.620957 32 H 7.995277 6.872211 6.520276 4.708734 3.122896 33 H 6.727682 3.342508 4.857878 4.248773 2.133473 34 H 4.075999 4.769019 5.747060 0.978935 3.239004 35 H 2.859139 2.265269 6.244623 3.361279 4.105007 36 H 2.450968 7.214961 10.599814 6.001003 6.794068 37 H 4.426846 8.678261 11.294529 6.499047 7.204660 38 H 6.776532 10.749974 12.579425 7.892436 8.703901 39 H 7.115614 9.692783 9.656670 5.724399 7.419442 40 H 4.911227 7.321546 7.913944 3.566895 5.595390 41 H 6.561539 4.514795 2.592937 2.248799 3.694721 42 H 8.887551 4.508484 2.599922 5.991654 6.007340 43 H 7.369017 2.559813 4.514188 5.767159 5.363689 44 H 4.107634 2.313173 6.129206 3.365007 2.072306 45 H 3.473240 3.845175 6.735417 2.717106 2.046701 46 H 4.221822 4.646447 5.538031 2.604614 5.144910 47 H 3.518583 4.379054 6.626821 3.933537 5.938517 48 H 4.646182 3.474807 4.927623 3.338422 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431055 6.391821 0.000000 9 N 9.085158 11.164540 7.616793 0.000000 10 C 1.321610 1.358164 5.711708 9.852687 0.000000 11 C 2.203357 1.322123 5.622934 11.242249 2.086688 12 C 2.430739 3.595059 3.343921 9.959347 3.466979 13 C 3.268101 4.342755 2.936114 9.932267 4.233655 14 C 4.599728 5.839200 2.466886 10.018993 5.691441 15 C 5.704693 6.833711 3.156091 10.326838 6.707643 16 C 4.712098 6.398679 1.304333 8.879887 5.969638 17 C 5.998756 8.002771 2.305024 7.760158 7.319210 18 C 5.209802 7.322974 1.376178 6.856056 6.514284 19 C 8.155813 10.294424 6.471120 1.163372 9.010109 20 C 5.577833 7.807476 2.454856 5.389418 6.800974 21 C 6.465019 8.721716 3.724419 4.831549 7.651681 22 C 7.178009 9.432658 4.867730 3.509080 8.254515 23 C 7.109545 9.314038 5.075016 2.592271 8.085194 24 C 6.310932 8.461244 4.238823 3.509214 7.280974 25 C 5.494709 7.669281 2.858276 4.832110 6.598645 26 C 3.955453 4.229445 4.394131 11.252564 4.539592 27 C 4.283713 4.257603 5.156639 11.401317 4.590543 28 C 5.347315 4.780137 6.511548 12.710146 5.399579 29 C 6.047906 5.251578 7.185710 13.808741 6.091065 30 C 5.820409 5.224345 6.662943 13.694752 6.051943 31 C 4.844070 4.732859 5.331292 12.482492 5.326500 32 H 2.100660 2.150703 6.337832 9.554340 1.081679 33 H 3.230893 2.150493 6.104623 12.184575 3.146807 34 H 3.245672 4.995471 1.870688 8.083820 4.361184 35 H 5.084545 6.084248 3.317759 10.924785 6.118691 36 H 6.862824 8.894414 3.349041 7.722185 8.172628 37 H 6.827086 9.044416 4.066043 5.637505 8.043332 38 H 7.998366 10.238884 5.828088 3.490270 9.046038 39 H 6.583357 8.611429 4.881050 3.490887 7.425974 40 H 5.112982 7.166248 2.511534 5.648129 6.184458 41 H 4.070489 4.330617 4.901802 10.585479 4.386826 42 H 6.984898 5.956869 8.262009 14.806539 6.898206 43 H 6.625570 5.913546 7.425714 14.613677 6.835776 44 H 3.262951 3.967108 4.052265 10.891596 4.125074 45 H 2.528186 4.201303 2.746054 9.134570 3.763264 46 H 5.591811 6.854571 2.958824 9.579590 6.576970 47 H 6.618227 7.837111 3.472620 10.541172 7.685545 48 H 6.028576 6.809861 4.157299 11.270438 6.879821 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325136 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811382 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953195 2.505703 1.501892 2.481010 17 C 7.163178 4.732697 4.781181 3.914677 4.691753 18 C 6.620820 4.331968 4.226436 3.661897 4.345059 19 C 10.283951 8.883724 8.850379 8.888763 9.227556 20 C 7.323160 5.299767 5.225423 4.916013 5.463375 21 C 8.297301 6.323692 6.461966 6.129583 6.763481 22 C 9.169043 7.399761 7.522645 7.323795 7.871661 23 C 9.172331 7.598250 7.554881 7.514455 7.902485 24 C 8.301208 6.773183 6.532762 6.569447 6.830684 25 C 7.334550 5.583043 5.284161 5.209678 5.523112 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558679 3.558896 2.529422 3.631765 3.688051 28 C 4.185990 4.691686 3.804271 4.784156 4.697500 29 C 4.493377 5.048922 4.347064 5.135737 5.137935 30 C 4.198641 4.366754 3.844404 4.425712 4.665963 31 C 3.550103 3.092093 2.557060 3.118744 3.624878 32 H 3.131345 4.454289 5.157420 6.596355 7.553059 33 H 1.080664 2.847369 3.527442 4.801007 5.821620 34 H 4.367854 2.664208 1.921353 2.471336 3.047982 35 H 4.861882 2.744816 2.170122 1.093028 2.158158 36 H 8.081396 5.685944 5.839990 4.953252 5.697590 37 H 8.536313 6.468901 6.753561 6.299204 7.052297 38 H 10.000308 8.254361 8.482525 8.257727 8.857436 39 H 8.558331 7.242871 6.880269 7.044925 7.164083 40 H 6.801325 5.117933 4.578774 4.582144 4.735600 41 H 3.866234 3.802876 2.723067 3.875151 3.838121 42 H 5.317316 6.094078 5.431388 6.189477 6.109231 43 H 4.861305 5.049463 4.694528 5.099567 5.379333 44 H 2.727155 1.090495 2.193534 2.810508 4.225312 45 H 3.309752 1.091109 2.181672 2.753611 4.188535 46 H 5.989653 4.211117 2.772594 2.166578 1.092407 47 H 6.772783 4.711350 3.507551 2.172200 1.092936 48 H 5.768929 4.233532 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032128 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451130 2.424764 25 C 4.148633 3.760448 2.481928 3.717060 1.403020 26 C 3.850539 6.217346 5.715418 10.201494 6.704822 27 C 4.868684 7.214053 6.515480 10.418053 7.307862 28 C 6.128998 8.515350 7.874787 11.750000 8.692423 29 C 6.577152 8.977097 8.523772 12.808450 9.494577 30 C 5.864868 8.202109 7.933817 12.641159 9.044729 31 C 4.514114 6.830387 6.574634 11.406108 7.713062 32 H 6.760688 7.930251 7.035228 8.807484 7.110789 33 H 5.676587 7.563470 7.156860 11.195691 8.010058 34 H 2.411573 4.130462 3.107316 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942312 37 H 4.824471 2.746865 2.727993 4.584371 2.163249 38 H 6.862315 5.077541 4.648186 2.673236 3.408985 39 H 6.175243 5.882381 4.631241 2.673440 3.409785 40 H 3.767090 4.026925 2.681442 4.593205 2.153046 41 H 4.889046 7.109842 6.235671 9.645630 6.838939 42 H 7.644930 10.048612 9.603721 13.823507 10.567166 43 H 6.510230 8.766092 8.639192 13.541787 9.826111 44 H 3.358533 5.079290 4.952735 9.799780 6.063222 45 H 2.559667 3.873048 3.486727 8.044830 4.416083 46 H 2.756278 4.797543 4.168462 8.517321 5.049754 47 H 2.702844 4.532568 4.420774 9.432603 5.596546 48 H 3.435154 5.726783 5.396694 10.188775 6.502491 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967753 8.999348 8.948746 7.848954 6.649167 27 C 8.626409 9.519898 9.267741 8.056530 6.988398 28 C 10.012706 10.904171 10.626536 9.394507 8.353502 29 C 10.779931 11.772540 11.621582 10.443299 9.318885 30 C 10.267462 11.363465 11.376514 10.290895 9.073316 31 C 8.911965 10.034644 10.110560 9.076337 7.823792 32 H 7.870872 8.303519 8.027315 7.276932 6.788544 33 H 9.013801 9.972188 10.032689 9.142594 8.093495 34 H 5.029109 5.919981 5.767523 4.660871 3.470315 35 H 6.798026 8.064150 8.383623 7.524476 6.151318 36 H 2.940066 4.261570 5.278893 5.290526 4.290614 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173512 8.950662 8.566805 7.304549 6.340156 42 H 11.858480 12.838617 12.658133 11.460026 10.359182 43 H 11.003505 12.152391 12.248221 11.207624 9.956464 44 H 7.008755 8.164215 8.485005 7.726925 6.498099 45 H 5.334773 6.432234 6.740323 6.042857 4.862306 46 H 6.414288 7.393183 7.255112 6.088658 4.861361 47 H 6.810868 7.960171 8.092005 7.109725 5.797914 48 H 7.817831 8.910148 8.888492 7.763997 6.487882 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505309 5.409695 6.183868 6.968690 7.043638 33 H 3.030666 3.512082 3.879368 3.860346 3.416330 34 H 3.192536 3.612400 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102167 36 H 7.271773 8.289728 9.586770 10.019100 9.199820 37 H 8.272259 9.072983 10.446401 11.099575 10.462143 38 H 9.974965 10.538943 11.924220 12.763887 12.310522 39 H 8.074748 8.095905 9.377903 10.519146 10.509584 40 H 5.839968 6.066715 7.409630 8.421522 8.264758 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978429 4.908928 4.961400 4.031809 45 H 3.453183 4.464925 5.683817 6.108720 5.414066 46 H 3.329987 3.685401 4.785855 5.490959 5.257441 47 H 4.009113 4.748894 5.679457 6.002247 5.433260 48 H 2.665063 3.207689 3.966856 4.283291 3.885559 31 32 33 34 35 31 C 0.000000 32 H 6.360990 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989130 4.939241 0.000000 35 H 2.822375 7.099864 4.712151 3.477652 0.000000 36 H 7.829592 8.735624 8.487372 5.170397 5.219459 37 H 9.082717 8.330945 9.187286 5.557945 6.815582 38 H 10.966891 9.052514 10.808154 6.942220 8.936790 39 H 9.373927 7.330137 9.424467 4.961410 8.060589 40 H 7.073570 6.440837 7.518568 2.702758 5.604251 41 H 3.371261 5.056061 4.098362 3.176403 4.531536 42 H 3.392062 7.725341 4.622347 6.934254 6.071687 43 H 2.137792 7.847865 3.938384 6.552724 4.573020 44 H 2.798017 5.163449 2.683087 3.642087 2.564054 45 H 4.096694 4.614389 3.792525 2.553046 3.056119 46 H 4.259935 7.311400 6.160081 2.614715 3.063811 47 H 4.433114 8.530625 6.745532 3.861260 2.517165 48 H 3.079327 7.764576 5.621802 3.716567 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726923 2.462430 0.000000 39 H 6.304287 4.964000 4.308053 0.000000 40 H 4.757450 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731382 9.990716 7.242127 5.376634 42 H 11.087235 12.184096 13.834454 11.493620 9.442183 43 H 9.715360 11.115007 13.068761 11.478063 9.187954 44 H 5.965121 7.011269 8.965107 8.253671 6.074916 45 H 4.771740 5.428771 7.244226 6.627717 4.575796 46 H 5.813796 6.860505 8.424264 6.308059 3.967217 47 H 5.432620 7.011654 8.900195 7.514944 5.116642 48 H 6.732040 8.111481 9.907128 8.017525 5.634198 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958048 4.510632 0.000000 45 H 4.539418 7.164354 6.068057 1.773115 0.000000 46 H 3.523771 6.454828 6.092447 4.758595 4.400916 47 H 4.916923 6.925445 6.014080 4.910571 4.845287 48 H 3.563211 5.188129 4.585725 4.419877 4.745975 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326840 0.0737404 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432097386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888011028 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000012 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2017. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1358 731. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 3321. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2917 2800. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000280 -0.000002994 -0.000001847 2 9 -0.000000486 -0.000001620 -0.000000950 3 9 0.000002154 0.000002569 0.000001259 4 8 0.000000676 0.000000714 0.000000408 5 7 -0.000002045 0.000000746 0.000000854 6 7 -0.000002320 0.000001504 0.000001270 7 7 -0.000002758 0.000002218 0.000001838 8 7 0.000000378 -0.000000824 -0.000000698 9 7 0.000000152 0.000002048 0.000001273 10 6 -0.000002743 0.000002253 0.000001937 11 6 -0.000002498 0.000000969 0.000001090 12 6 -0.000001365 -0.000000321 -0.000000020 13 6 -0.000000020 -0.000000147 -0.000000172 14 6 0.000000822 -0.000001256 -0.000000979 15 6 0.000002271 -0.000001192 -0.000001139 16 6 0.000000507 -0.000001744 -0.000001024 17 6 -0.000000334 -0.000002550 -0.000001557 18 6 0.000000059 -0.000001379 -0.000000866 19 6 0.000000082 0.000001497 0.000000890 20 6 0.000000032 -0.000000631 -0.000000498 21 6 -0.000000677 -0.000001050 -0.000000493 22 6 -0.000000675 -0.000000322 -0.000000113 23 6 0.000000166 0.000000718 0.000000455 24 6 0.000000800 0.000001149 0.000000632 25 6 0.000000777 0.000000474 0.000000155 26 6 0.000000525 0.000000117 -0.000000010 27 6 0.000001134 0.000001221 0.000000640 28 6 0.000001403 0.000001562 0.000000744 29 6 0.000001149 0.000000803 0.000000302 30 6 0.000000409 -0.000000269 -0.000000195 31 6 0.000000149 -0.000000585 -0.000000390 32 1 -0.000002995 0.000003083 0.000002466 33 1 -0.000002314 0.000000703 0.000000795 34 1 0.000000556 0.000000467 0.000000180 35 1 0.000000359 -0.000002003 -0.000001322 36 1 -0.000000731 -0.000003111 -0.000001858 37 1 -0.000001296 -0.000001862 -0.000000939 38 1 -0.000001230 -0.000000623 -0.000000190 39 1 0.000001393 0.000001990 0.000001007 40 1 0.000001356 0.000000726 0.000000248 41 1 0.000001453 0.000001825 0.000000902 42 1 0.000001352 0.000001085 0.000000454 43 1 0.000000141 -0.000000869 -0.000000580 44 1 -0.000001847 -0.000001029 -0.000000321 45 1 -0.000001696 -0.000000647 -0.000000144 46 1 0.000002720 -0.000000448 -0.000000735 47 1 0.000002735 -0.000001962 -0.000001696 48 1 0.000002600 -0.000001003 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003111 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 0.000000112 RMS 0.000000028 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= -9.09D-13 DEPred=-1.10D-11 R= 8.26D-02 Trust test= 8.26D-02 RLast= 7.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00223 0.00288 0.00331 0.00458 0.00744 Eigenvalues --- 0.00872 0.00966 0.01498 0.01609 0.01657 Eigenvalues --- 0.01811 0.01901 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 0.02233 Eigenvalues --- 0.02239 0.02242 0.02291 0.02305 0.02443 Eigenvalues --- 0.02492 0.02592 0.03186 0.03550 0.04688 Eigenvalues --- 0.04810 0.04899 0.05280 0.05516 0.05570 Eigenvalues --- 0.05636 0.06071 0.06435 0.06752 0.07252 Eigenvalues --- 0.07361 0.08474 0.08519 0.09371 0.12826 Eigenvalues --- 0.15302 0.15699 0.15805 0.15916 0.15988 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16016 Eigenvalues --- 0.16035 0.16103 0.16181 0.17121 0.18641 Eigenvalues --- 0.19364 0.20618 0.21260 0.22016 0.22160 Eigenvalues --- 0.22708 0.22963 0.23459 0.23716 0.23982 Eigenvalues --- 0.24356 0.24717 0.24956 0.24977 0.25076 Eigenvalues --- 0.25188 0.25446 0.25803 0.25915 0.27571 Eigenvalues --- 0.28198 0.29632 0.29993 0.30213 0.30686 Eigenvalues --- 0.31940 0.33675 0.34392 0.34470 0.34596 Eigenvalues --- 0.34610 0.34867 0.34904 0.35019 0.35294 Eigenvalues --- 0.35364 0.35392 0.35424 0.35432 0.35460 Eigenvalues --- 0.35658 0.35916 0.36084 0.36731 0.37159 Eigenvalues --- 0.40869 0.41428 0.42294 0.42417 0.42867 Eigenvalues --- 0.43088 0.43797 0.45378 0.46292 0.46577 Eigenvalues --- 0.46844 0.47011 0.47178 0.47425 0.47818 Eigenvalues --- 0.48001 0.48485 0.49536 0.51938 0.52318 Eigenvalues --- 0.53288 0.54311 0.54760 0.56193 0.59453 Eigenvalues --- 0.64069 0.67622 1.25833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.84758806D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22635934D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 -0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 -0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 -0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 -0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 -0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 -0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 -0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 -0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 -0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89004 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 -0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 -0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09593 D14 -1.55337 -0.00000 0.00000 -0.00001 -0.00001 -1.55339 D15 2.59041 -0.00000 0.00000 -0.00002 -0.00002 2.59039 D16 0.54158 -0.00000 0.00000 -0.00002 -0.00002 0.54156 D17 1.48100 -0.00000 0.00000 -0.00002 -0.00002 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00002 -0.00002 -0.65842 D19 -2.70723 -0.00000 0.00000 -0.00002 -0.00002 -2.70725 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00001 -0.00001 0.94594 D31 3.06815 -0.00000 0.00000 -0.00001 -0.00001 3.06814 D32 -1.10194 -0.00000 0.00000 -0.00001 -0.00001 -1.10195 D33 3.06661 -0.00000 0.00000 -0.00001 -0.00001 3.06660 D34 -1.09437 -0.00000 0.00000 -0.00001 -0.00001 -1.09438 D35 1.01872 -0.00000 0.00000 -0.00001 -0.00001 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00001 -0.00001 -1.11842 D37 1.00380 -0.00000 0.00000 -0.00001 -0.00001 1.00379 D38 3.11689 -0.00000 0.00000 -0.00001 -0.00001 3.11688 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98310 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 -0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00002 0.00002 2.85479 D74 -0.28468 0.00000 0.00000 0.00002 0.00002 -0.28466 D75 -0.29985 0.00000 0.00000 0.00002 0.00002 -0.29983 D76 2.84388 0.00000 0.00000 0.00002 0.00002 2.84391 D77 3.13309 -0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03254 D103 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.749730D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995285 7.984990 6.706999 2 9 0 -2.013256 10.796960 2.824108 3 9 0 2.464997 9.474903 0.055333 4 8 0 1.049348 8.394187 4.508633 5 7 0 1.082632 11.161256 5.094715 6 7 0 2.109824 10.877148 5.921990 7 7 0 2.698305 12.493209 4.451696 8 7 0 -0.529509 7.361457 6.476906 9 7 0 3.814725 4.262544 11.911970 10 6 0 3.050883 11.702716 5.498319 11 6 0 1.451418 12.117196 4.223884 12 6 0 -0.144338 10.404386 5.144985 13 6 0 -0.083829 9.167763 4.205478 14 6 0 -1.387561 8.322386 4.373126 15 6 0 -1.376796 7.100108 3.447923 16 6 0 -1.519750 7.874609 5.800606 17 6 0 -2.201347 7.297032 8.062448 18 6 0 -0.888213 7.035640 7.764943 19 6 0 3.015741 4.734968 11.210633 20 6 0 0.111600 6.450097 8.664307 21 6 0 -0.089920 6.416678 10.052583 22 6 0 0.857134 5.851881 10.892019 23 6 0 2.034205 5.314807 10.349165 24 6 0 2.251429 5.349828 8.964344 25 6 0 1.294781 5.913942 8.134132 26 6 0 0.063572 9.644276 2.769431 27 6 0 1.204417 9.322825 2.034222 28 6 0 1.351652 9.799480 0.739528 29 6 0 0.395577 10.598718 0.128775 30 6 0 -0.748000 10.925732 0.851694 31 6 0 -0.893006 10.448037 2.145213 32 1 0 4.024825 11.739396 5.967491 33 1 0 0.788556 12.504011 3.463080 34 1 0 0.848972 7.941037 5.352919 35 1 0 -2.242250 8.957268 4.125858 36 1 0 -2.739492 7.104872 8.980147 37 1 0 -0.985602 6.851359 10.484963 38 1 0 0.697371 5.831384 11.965102 39 1 0 3.163186 4.933168 8.548630 40 1 0 1.454074 5.936142 7.061428 41 1 0 1.973100 8.705230 2.482051 42 1 0 0.544968 10.954411 -0.884953 43 1 0 -1.528246 11.547350 0.425290 44 1 0 -0.975342 11.056839 4.874951 45 1 0 -0.275456 10.079373 6.178277 46 1 0 -0.498781 6.482917 3.651680 47 1 0 -2.274107 6.495438 3.601927 48 1 0 -1.346563 7.413057 2.401009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893710 0.000000 3 F 8.733795 5.428508 0.000000 4 O 4.621614 4.241520 4.796237 0.000000 5 N 5.414567 3.856540 5.490910 2.828651 0.000000 6 N 5.919709 5.157819 6.042359 3.047504 1.349156 7 N 7.604433 5.265464 5.337847 4.418629 2.190427 8 N 2.553779 5.229448 7.393938 2.726430 4.352921 9 N 9.344761 12.619556 13.021916 8.917801 10.076285 10 C 7.199899 5.798044 5.910373 3.991489 2.080886 11 C 6.558518 3.963126 5.038439 3.755468 1.344684 12 C 4.052316 3.005569 5.794577 2.422959 1.442509 13 C 4.016607 2.878394 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900324 2.441730 3.831674 15 C 3.744876 3.802754 5.648778 2.947190 5.025300 16 C 1.735204 4.200384 7.172678 2.922229 4.251203 17 C 1.714895 6.302783 9.520072 4.939672 5.875728 18 C 2.541705 6.310713 8.753977 4.025338 5.294813 19 C 8.183996 11.505319 12.133055 7.885010 9.079566 20 C 3.979910 7.584073 9.423501 4.682786 5.989983 21 C 4.700392 8.668157 10.762219 5.995319 6.961777 22 C 6.075004 9.888586 11.538859 6.873709 7.864416 23 C 6.759513 10.151967 11.111028 6.675652 7.918061 24 C 6.290285 9.249934 9.819996 5.528695 7.079039 25 C 4.972989 7.936204 8.906001 4.399556 6.067731 26 C 5.254929 2.375896 3.627928 2.357818 2.957475 27 C 6.423562 3.626350 2.351210 2.647476 3.572294 28 C 7.602562 4.082040 1.346480 4.033906 4.571046 29 C 7.848730 3.620304 2.356024 4.946770 5.044706 30 C 6.926965 2.346885 3.614200 4.797123 4.627085 31 C 5.594289 1.355584 4.073177 3.684670 3.620966 32 H 7.995273 6.872224 6.520322 4.708732 3.122896 33 H 6.727705 3.342523 4.857848 4.248747 2.133473 34 H 4.076000 4.769018 5.747060 0.978935 3.238993 35 H 2.859139 2.265272 6.244621 3.361279 4.105008 36 H 2.450967 7.214967 10.599814 6.001007 6.794075 37 H 4.426845 8.678280 11.294547 6.499066 7.204691 38 H 6.776531 10.749987 12.579441 7.892450 8.703916 39 H 7.115616 9.692769 9.656652 5.724381 7.419387 40 H 4.911231 7.321531 7.913922 3.566868 5.595332 41 H 6.561538 4.514795 2.592937 2.248800 3.694727 42 H 8.887552 4.508484 2.599922 5.991654 6.007354 43 H 7.369021 2.559814 4.514188 5.767159 5.363701 44 H 4.107654 2.313172 6.129206 3.365007 2.072307 45 H 3.473249 3.845170 6.735422 2.717106 2.046700 46 H 4.221816 4.646448 5.538021 2.604616 5.144907 47 H 3.518569 4.379057 6.626813 3.933538 5.938516 48 H 4.646174 3.474808 4.927616 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431038 6.391803 0.000000 9 N 9.085127 11.164494 7.616794 0.000000 10 C 1.321610 1.358164 5.711688 9.852641 0.000000 11 C 2.203357 1.322123 5.622921 11.242218 2.086688 12 C 2.430738 3.595059 3.343919 9.959342 3.466979 13 C 3.268107 4.342751 2.936113 9.932267 4.233657 14 C 4.599727 5.839198 2.466887 10.018996 5.691439 15 C 5.704697 6.833707 3.156096 10.326847 6.707643 16 C 4.712089 6.398673 1.304333 8.879888 5.969629 17 C 5.998748 8.002772 2.305024 7.760159 7.319203 18 C 5.209787 7.322962 1.376178 6.856057 6.514266 19 C 8.155783 10.294382 6.471121 1.163372 9.010065 20 C 5.577812 7.807454 2.454857 5.389419 6.800947 21 C 6.465019 8.721718 3.724421 4.831549 7.651677 22 C 7.178003 9.432651 4.867732 3.509079 8.254502 23 C 7.109517 9.314001 5.075016 2.592271 8.085154 24 C 6.310882 8.461181 4.238822 3.509214 7.280909 25 C 5.494660 7.669223 2.858274 4.832110 6.598585 26 C 3.955471 4.229451 4.394130 11.252565 4.539607 27 C 4.283740 4.257607 5.156637 11.401319 4.590566 28 C 5.347346 4.780151 6.511546 12.710148 5.399610 29 C 6.047934 5.251600 7.185709 13.808742 6.091098 30 C 5.820431 5.224367 6.662943 13.694752 6.051970 31 C 4.844086 4.732875 5.331292 12.482491 5.326519 32 H 2.100660 2.150703 6.337809 9.554282 1.081679 33 H 3.230893 2.150493 6.104614 12.184549 3.146808 34 H 3.245665 4.995448 1.870687 8.083821 4.361168 35 H 5.084543 6.084253 3.317759 10.924785 6.118693 36 H 6.862817 8.894419 3.349041 7.722187 8.172622 37 H 6.827105 9.044443 4.066047 5.637504 8.043351 38 H 7.998372 10.238892 5.828091 3.490269 9.046040 39 H 6.583291 8.611342 4.881047 3.490888 7.425887 40 H 5.112913 7.166167 2.511531 5.648129 6.184375 41 H 4.070516 4.330613 4.901800 10.585481 4.386845 42 H 6.984928 5.956894 8.262008 14.806540 6.898241 43 H 6.625590 5.913572 7.425714 14.613677 6.835802 44 H 3.262947 3.967113 4.052268 10.891593 4.125074 45 H 2.528179 4.201302 2.746050 9.134567 3.763259 46 H 5.591815 6.854560 2.958830 9.579602 6.576967 47 H 6.618227 7.837107 3.472623 10.541181 7.685543 48 H 6.028585 6.809861 4.157304 11.270448 6.879828 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325128 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811376 3.913724 2.553596 1.532998 0.000000 16 C 5.414189 2.953197 2.505704 1.501892 2.481009 17 C 7.163187 4.732708 4.781185 3.914677 4.691748 18 C 6.620815 4.331972 4.226438 3.661897 4.345059 19 C 10.283922 8.883720 8.850379 8.888765 9.227564 20 C 7.323147 5.299767 5.225425 4.916014 5.463379 21 C 8.297311 6.323709 6.461977 6.129587 6.763481 22 C 9.169044 7.399773 7.522654 7.323798 7.871664 23 C 9.172307 7.598247 7.554881 7.514457 7.902492 24 C 8.301160 6.773164 6.532753 6.569447 6.830695 25 C 7.334504 5.583024 5.284151 5.209677 5.523122 26 C 3.186987 2.502848 1.520204 2.534761 3.001300 27 C 3.558671 3.558899 2.529422 3.631762 3.688046 28 C 4.185988 4.691690 3.804272 4.784154 4.697494 29 C 4.493383 5.048925 4.347064 5.135736 5.137930 30 C 4.198653 4.366756 3.844404 4.425712 4.665961 31 C 3.550111 3.092094 2.557060 3.118745 3.624877 32 H 3.131345 4.454288 5.157424 6.596353 7.553061 33 H 1.080664 2.847370 3.527430 4.801005 5.821611 34 H 4.367833 2.664205 1.921353 2.471336 3.047986 35 H 4.861887 2.744815 2.170122 1.093028 2.158158 36 H 8.081409 5.685955 5.839994 4.953252 5.697584 37 H 8.536347 6.468933 6.753581 6.299210 7.052294 38 H 10.000324 8.254381 8.482539 8.257732 8.857436 39 H 8.558262 7.242841 6.880253 7.044923 7.164097 40 H 6.801257 5.117898 4.578753 4.582141 4.735617 41 H 3.866219 3.802880 2.723067 3.875148 3.838116 42 H 5.317324 6.094081 5.431388 6.189475 6.109226 43 H 4.861321 5.049464 4.694528 5.099567 5.379331 44 H 2.727162 1.090495 2.193535 2.810513 4.225316 45 H 3.309754 1.091108 2.181671 2.753607 4.188533 46 H 5.989641 4.211117 2.772594 2.166578 1.092407 47 H 6.772779 4.711350 3.507551 2.172200 1.092936 48 H 5.768925 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217349 5.715419 10.201495 6.704823 27 C 4.868682 7.214054 6.515480 10.418054 7.307862 28 C 6.128996 8.515351 7.874787 11.750001 8.692424 29 C 6.577151 8.977099 8.523773 12.808450 9.494578 30 C 5.864868 8.202112 7.933819 12.641159 9.044730 31 C 4.514115 6.830392 6.574636 11.406108 7.713063 32 H 6.760677 7.930237 7.035204 8.807429 7.110755 33 H 5.676589 7.563486 7.156861 11.195667 8.010050 34 H 2.411573 4.130464 3.107317 7.020440 3.705660 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611673 2.942314 37 H 4.824475 2.746860 2.727994 4.584370 2.163250 38 H 6.862317 5.077539 4.648186 2.673236 3.408985 39 H 6.175242 5.882385 4.631241 2.673440 3.409786 40 H 3.767088 4.026930 2.681443 4.593204 2.153046 41 H 4.889043 7.109842 6.235671 9.645632 6.838940 42 H 7.644929 10.048613 9.603722 13.823508 10.567167 43 H 6.510232 8.766096 8.639194 13.541786 9.826112 44 H 3.358542 5.079307 4.952745 9.799778 6.063227 45 H 2.559665 3.873057 3.486730 8.044827 4.416084 46 H 2.756278 4.797539 4.168464 8.517332 5.049760 47 H 2.702842 4.532559 4.420772 9.432611 5.596548 48 H 3.435154 5.726779 5.396695 10.188784 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967763 8.999357 8.948746 7.848945 6.649157 27 C 8.626420 9.519907 9.267742 8.056521 6.988388 28 C 10.012716 10.904181 10.626537 9.394498 8.353492 29 C 10.779942 11.772550 11.621583 10.443290 9.318876 30 C 10.267473 11.363474 11.376515 10.290887 9.073307 31 C 8.911975 10.034653 10.110561 9.076329 7.823783 32 H 7.870860 8.303498 8.027265 7.276857 6.788476 33 H 9.013817 9.972195 10.032670 9.142551 8.093455 34 H 5.029119 5.919989 5.767524 4.660862 3.470304 35 H 6.798029 8.064152 8.383623 7.524475 6.151316 36 H 2.940062 4.261568 5.278895 5.290532 4.290620 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173523 8.950672 8.566806 7.304540 6.340144 42 H 11.858490 12.838626 12.658134 11.460017 10.359172 43 H 11.003515 12.152400 12.248222 11.207616 9.956456 44 H 7.008775 8.164230 8.485005 7.726910 6.498085 45 H 5.334792 6.432248 6.740321 6.042839 4.862287 46 H 6.414290 7.393187 7.255122 6.088673 4.861376 47 H 6.810862 7.960168 8.092012 7.109740 5.797929 48 H 7.817833 8.910151 8.888499 7.764008 6.487892 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505328 5.409725 6.183908 6.968729 7.043669 33 H 3.030649 3.512054 3.879343 3.860333 3.416329 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048220 5.009260 5.062525 4.102168 36 H 7.271776 8.289729 9.586771 10.019102 9.199824 37 H 8.272278 9.073001 10.446420 11.099594 10.462162 38 H 9.974979 10.538958 11.924235 12.763902 12.310536 39 H 8.074732 8.095887 9.377885 10.519129 10.509568 40 H 5.839948 6.066692 7.409609 8.421503 8.264740 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084902 44 H 2.740053 3.978429 4.908928 4.961400 4.031807 45 H 3.453184 4.464928 5.683820 6.108722 5.414065 46 H 3.329984 3.685394 4.785847 5.490952 5.257437 47 H 4.009111 4.748889 5.679451 6.002242 5.433258 48 H 2.665061 3.207685 3.966850 4.283286 3.885555 31 32 33 34 35 31 C 0.000000 32 H 6.361012 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989116 4.939218 0.000000 35 H 2.822376 7.099865 4.712159 3.477651 0.000000 36 H 7.829597 8.735611 8.487394 5.170400 5.219458 37 H 9.082736 8.330957 9.187325 5.557962 6.815588 38 H 10.966904 9.052508 10.808174 6.942232 8.936793 39 H 9.373912 7.330038 9.424402 4.961395 8.060585 40 H 7.073553 6.440747 7.518506 2.702731 5.604247 41 H 3.371261 5.056088 4.098329 3.176403 4.531534 42 H 3.392062 7.725386 4.622336 6.934254 6.071687 43 H 2.137792 7.847896 3.938393 6.552723 4.573021 44 H 2.798016 5.163448 2.683099 3.642086 2.564059 45 H 4.096692 4.614382 3.792530 2.553044 3.056113 46 H 4.259933 7.311399 6.160063 2.614721 3.063811 47 H 4.433113 8.530623 6.745527 3.861263 2.517166 48 H 3.079325 7.764587 5.621791 3.716572 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324838 0.000000 38 H 4.726918 2.462429 0.000000 39 H 6.304294 4.963999 4.308053 0.000000 40 H 4.757458 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731400 9.990732 7.242108 5.376609 42 H 11.087237 12.184115 13.834469 11.493604 9.442164 43 H 9.715364 11.115026 13.068775 11.478048 9.187938 44 H 5.965140 7.011304 8.965131 8.253646 6.074889 45 H 4.771751 5.428805 7.244249 6.627689 4.575761 46 H 5.813791 6.860503 8.424266 6.308078 3.967239 47 H 5.432609 7.011641 8.900187 7.514966 5.116668 48 H 6.732034 8.111480 9.907130 8.017539 5.634212 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958047 4.510631 0.000000 45 H 4.539422 7.164356 6.068056 1.773115 0.000000 46 H 3.523763 6.454821 6.092444 4.758598 4.400915 47 H 4.916917 6.925440 6.014079 4.910576 4.845283 48 H 3.563207 5.188123 4.585722 4.419879 4.745973 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432084870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887998729 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000013 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2725 2708. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3103 1635. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000003033 -0.000001890 2 9 -0.000000458 -0.000001655 -0.000000969 3 9 0.000002166 0.000002581 0.000001245 4 8 0.000000630 0.000000765 0.000000253 5 7 -0.000002081 0.000000893 0.000000648 6 7 -0.000002077 0.000001400 0.000001309 7 7 -0.000002966 0.000002181 0.000001682 8 7 0.000000336 -0.000000875 -0.000000606 9 7 0.000000112 0.000002066 0.000001238 10 6 -0.000002748 0.000002200 0.000002102 11 6 -0.000002422 0.000001123 0.000001203 12 6 -0.000001489 -0.000000508 -0.000000042 13 6 0.000000222 -0.000000107 -0.000000175 14 6 0.000000730 -0.000001355 -0.000000919 15 6 0.000002324 -0.000001092 -0.000001053 16 6 0.000000355 -0.000001647 -0.000001144 17 6 -0.000000385 -0.000002494 -0.000001596 18 6 0.000000077 -0.000001409 -0.000000818 19 6 0.000000229 0.000001420 0.000000989 20 6 0.000000036 -0.000000645 -0.000000356 21 6 -0.000000697 -0.000000978 -0.000000631 22 6 -0.000000563 -0.000000361 -0.000000118 23 6 -0.000000030 0.000000807 0.000000490 24 6 0.000000787 0.000001141 0.000000536 25 6 0.000000769 0.000000414 0.000000158 26 6 0.000000463 0.000000166 0.000000044 27 6 0.000001241 0.000001228 0.000000532 28 6 0.000001350 0.000001539 0.000000861 29 6 0.000001142 0.000000825 0.000000275 30 6 0.000000494 -0.000000279 -0.000000264 31 6 0.000000041 -0.000000562 -0.000000315 32 1 -0.000002989 0.000003103 0.000002440 33 1 -0.000002274 0.000000665 0.000000863 34 1 0.000000593 0.000000372 0.000000301 35 1 0.000000328 -0.000001995 -0.000001345 36 1 -0.000000647 -0.000003138 -0.000001841 37 1 -0.000001289 -0.000001824 -0.000000952 38 1 -0.000001211 -0.000000611 -0.000000185 39 1 0.000001396 0.000001958 0.000001028 40 1 0.000001331 0.000000729 0.000000226 41 1 0.000001443 0.000001826 0.000000909 42 1 0.000001345 0.000001082 0.000000475 43 1 0.000000127 -0.000000873 -0.000000575 44 1 -0.000001861 -0.000001023 -0.000000409 45 1 -0.000001723 -0.000000574 -0.000000069 46 1 0.000002714 -0.000000457 -0.000000749 47 1 0.000002724 -0.000001986 -0.000001710 48 1 0.000002602 -0.000001002 -0.000001075 ------------------------------------------------------------------- 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 0.000000168 RMS 0.000000036 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= -1.96D-11 DEPred=-8.75D-12 R= 2.23D+00 Trust test= 2.23D+00 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00233 0.00294 0.00341 0.00477 0.00696 Eigenvalues --- 0.00878 0.00968 0.01501 0.01611 0.01656 Eigenvalues --- 0.01811 0.01901 0.02046 0.02065 0.02125 Eigenvalues --- 0.02138 0.02158 0.02171 0.02182 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02233 Eigenvalues --- 0.02239 0.02242 0.02290 0.02307 0.02441 Eigenvalues --- 0.02492 0.02605 0.03186 0.03550 0.04691 Eigenvalues --- 0.04814 0.04901 0.05276 0.05510 0.05565 Eigenvalues --- 0.05636 0.06067 0.06457 0.06735 0.07231 Eigenvalues --- 0.07347 0.08489 0.08502 0.09368 0.12812 Eigenvalues --- 0.15202 0.15712 0.15790 0.15912 0.15988 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16016 Eigenvalues --- 0.16033 0.16107 0.16169 0.17055 0.18622 Eigenvalues --- 0.19314 0.20637 0.21252 0.22015 0.22178 Eigenvalues --- 0.22742 0.22966 0.23446 0.23719 0.23980 Eigenvalues --- 0.24359 0.24716 0.24954 0.24977 0.25079 Eigenvalues --- 0.25186 0.25452 0.25807 0.25918 0.27549 Eigenvalues --- 0.28147 0.29628 0.29990 0.30222 0.30676 Eigenvalues --- 0.31952 0.33697 0.34393 0.34470 0.34594 Eigenvalues --- 0.34621 0.34867 0.34894 0.35017 0.35294 Eigenvalues --- 0.35364 0.35392 0.35422 0.35432 0.35459 Eigenvalues --- 0.35658 0.35916 0.36078 0.36731 0.37155 Eigenvalues --- 0.40931 0.41446 0.42299 0.42341 0.42863 Eigenvalues --- 0.43084 0.43769 0.45378 0.46300 0.46531 Eigenvalues --- 0.46835 0.47001 0.47169 0.47420 0.47834 Eigenvalues --- 0.48025 0.48440 0.49547 0.51958 0.52295 Eigenvalues --- 0.53283 0.54292 0.54856 0.56209 0.59480 Eigenvalues --- 0.63927 0.67554 1.25835 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.91964908D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32942758D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 -0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 -0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 -0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 -0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 -0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 -0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 -0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09593 0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55339 0.00000 0.00000 0.00001 0.00001 -1.55338 D15 2.59039 0.00000 0.00000 0.00002 0.00002 2.59041 D16 0.54156 0.00000 0.00000 0.00002 0.00002 0.54158 D17 1.48099 0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65842 0.00000 0.00000 0.00002 0.00002 -0.65840 D19 -2.70725 0.00000 0.00000 0.00002 0.00002 -2.70723 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00001 0.00001 0.94595 D31 3.06814 0.00000 0.00000 0.00001 0.00001 3.06815 D32 -1.10195 0.00000 0.00000 0.00001 0.00001 -1.10194 D33 3.06660 -0.00000 0.00000 0.00001 0.00001 3.06661 D34 -1.09438 0.00000 0.00000 0.00001 0.00001 -1.09437 D35 1.01872 0.00000 0.00000 0.00001 0.00001 1.01872 D36 -1.11842 -0.00000 0.00000 0.00001 0.00001 -1.11841 D37 1.00379 0.00000 0.00000 0.00001 0.00001 1.00380 D38 3.11688 -0.00000 0.00000 0.00001 0.00001 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 -0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28468 D75 -0.29983 -0.00000 0.00000 -0.00002 -0.00002 -0.29985 D76 2.84391 -0.00000 0.00000 -0.00002 -0.00002 2.84389 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 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=-6.758708D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995281 7.984997 6.707002 2 9 0 -2.013256 10.796951 2.824106 3 9 0 2.465011 9.474915 0.055343 4 8 0 1.049351 8.394185 4.508637 5 7 0 1.082625 11.161262 5.094711 6 7 0 2.109828 10.877154 5.921972 7 7 0 2.698280 12.493234 4.451687 8 7 0 -0.529509 7.361451 6.476906 9 7 0 3.814718 4.262525 11.911967 10 6 0 3.050877 11.702734 5.498299 11 6 0 1.451394 12.117214 4.223886 12 6 0 -0.144339 10.404384 5.144986 13 6 0 -0.083827 9.167761 4.205480 14 6 0 -1.387558 8.322382 4.373126 15 6 0 -1.376789 7.100103 3.447924 16 6 0 -1.519749 7.874606 5.800606 17 6 0 -2.201344 7.297041 8.062451 18 6 0 -0.888212 7.035641 7.764945 19 6 0 3.015735 4.734953 11.210631 20 6 0 0.111599 6.450095 8.664308 21 6 0 -0.089909 6.416699 10.052586 22 6 0 0.857143 5.851897 10.892022 23 6 0 2.034201 5.314796 10.349164 24 6 0 2.251413 5.349795 8.964340 25 6 0 1.294767 5.913913 8.134130 26 6 0 0.063576 9.644275 2.769434 27 6 0 1.204425 9.322829 2.034227 28 6 0 1.351662 9.799487 0.739535 29 6 0 0.395586 10.598721 0.128780 30 6 0 -0.747994 10.925730 0.851696 31 6 0 -0.893003 10.448032 2.145214 32 1 0 4.024823 11.739417 5.967459 33 1 0 0.788520 12.504032 3.463093 34 1 0 0.848974 7.941033 5.352921 35 1 0 -2.242247 8.957261 4.125855 36 1 0 -2.739488 7.104885 8.980152 37 1 0 -0.985580 6.851401 10.484968 38 1 0 0.697390 5.831418 11.965106 39 1 0 3.163160 4.933114 8.548624 40 1 0 1.454050 5.936096 7.061424 41 1 0 1.973110 8.705236 2.482059 42 1 0 0.544978 10.954416 -0.884947 43 1 0 -1.528242 11.547345 0.425290 44 1 0 -0.975348 11.056831 4.874953 45 1 0 -0.275453 10.079371 6.178279 46 1 0 -0.498773 6.482913 3.651685 47 1 0 -2.274099 6.495432 3.601926 48 1 0 -1.346553 7.413051 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893704 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621612 4.241520 4.796237 0.000000 5 N 5.414560 3.856534 5.490900 2.828658 0.000000 6 N 5.919712 5.157813 6.042331 3.047501 1.349156 7 N 7.604425 5.265451 5.337837 4.418644 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352930 9 N 9.344760 12.619557 13.021914 8.917801 10.076302 10 C 7.199899 5.798033 5.910345 3.991494 2.080886 11 C 6.558506 3.963115 5.038443 3.755485 1.344683 12 C 4.052307 3.005569 5.794574 2.422960 1.442510 13 C 4.016604 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900327 2.441730 3.831675 15 C 3.744882 3.802753 5.648784 2.947188 5.025300 16 C 1.735204 4.200381 7.172681 2.922229 4.251205 17 C 1.714895 6.302778 9.520073 4.939670 5.875724 18 C 2.541705 6.310711 8.753978 4.025337 5.294818 19 C 8.183995 11.505320 12.133054 7.885009 9.079583 20 C 3.979910 7.584071 9.423501 4.682785 5.989992 21 C 4.700392 8.668149 10.762211 5.995310 6.961770 22 C 6.075005 9.888580 11.538852 6.873702 7.864413 23 C 6.759513 10.151967 11.111027 6.675652 7.918076 24 C 6.290284 9.249940 9.820004 5.528703 7.079071 25 C 4.972987 7.936211 8.906009 4.399566 6.067762 26 C 5.254926 2.375896 3.627928 2.357817 2.957470 27 C 6.423562 3.626350 2.351210 2.647476 3.572287 28 C 7.602562 4.082040 1.346480 4.033905 4.571037 29 C 7.848729 3.620304 2.356024 4.946770 5.044696 30 C 6.926963 2.346885 3.614200 4.797123 4.627075 31 C 5.594285 1.355584 4.073177 3.684670 3.620958 32 H 7.995277 6.872214 6.520284 4.708734 3.122896 33 H 6.727686 3.342511 4.857873 4.248768 2.133473 34 H 4.075999 4.769018 5.747060 0.978935 3.239003 35 H 2.859139 2.265270 6.244623 3.361279 4.105007 36 H 2.450968 7.214962 10.599814 6.001004 6.794070 37 H 4.426846 8.678265 11.294533 6.499051 7.204667 38 H 6.776532 10.749977 12.579428 7.892439 8.703905 39 H 7.115614 9.692780 9.656666 5.724396 7.419432 40 H 4.911228 7.321542 7.913940 3.566890 5.595379 41 H 6.561539 4.514795 2.592937 2.248800 3.694723 42 H 8.887551 4.508484 2.599922 5.991654 6.007343 43 H 7.369018 2.559813 4.514188 5.767159 5.363691 44 H 4.107638 2.313172 6.129205 3.365007 2.072306 45 H 3.473242 3.845173 6.735418 2.717106 2.046701 46 H 4.221821 4.646447 5.538029 2.604615 5.144910 47 H 3.518580 4.379054 6.626820 3.933537 5.938517 48 H 4.646180 3.474806 4.927622 3.338423 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431052 6.391818 0.000000 9 N 9.085153 11.164532 7.616793 0.000000 10 C 1.321610 1.358164 5.711704 9.852680 0.000000 11 C 2.203357 1.322123 5.622932 11.242244 2.086688 12 C 2.430739 3.595058 3.343921 9.959347 3.466979 13 C 3.268102 4.342754 2.936114 9.932267 4.233655 14 C 4.599728 5.839200 2.466886 10.018994 5.691440 15 C 5.704694 6.833710 3.156092 10.326839 6.707643 16 C 4.712096 6.398678 1.304333 8.879887 5.969637 17 C 5.998756 8.002772 2.305024 7.760158 7.319209 18 C 5.209800 7.322973 1.376178 6.856056 6.514281 19 C 8.155809 10.294417 6.471120 1.163372 9.010102 20 C 5.577830 7.807473 2.454856 5.389419 6.800969 21 C 6.465020 8.721717 3.724419 4.831549 7.651682 22 C 7.178009 9.432658 4.867731 3.509080 8.254514 23 C 7.109541 9.314032 5.075016 2.592271 8.085188 24 C 6.310923 8.461232 4.238822 3.509214 7.280963 25 C 5.494700 7.669270 2.858276 4.832110 6.598634 26 C 3.955457 4.229446 4.394130 11.252564 4.539595 27 C 4.283718 4.257603 5.156639 11.401318 4.590547 28 C 5.347321 4.780139 6.511548 12.710147 5.399584 29 C 6.047911 5.251582 7.185710 13.808742 6.091071 30 C 5.820413 5.224348 6.662943 13.694752 6.051948 31 C 4.844073 4.732862 5.331292 12.482492 5.326503 32 H 2.100660 2.150703 6.337828 9.554330 1.081679 33 H 3.230893 2.150493 6.104621 12.184571 3.146808 34 H 3.245671 4.995467 1.870688 8.083820 4.361181 35 H 5.084544 6.084249 3.317759 10.924785 6.118691 36 H 6.862824 8.894415 3.349041 7.722186 8.172627 37 H 6.827091 9.044422 4.066044 5.637505 8.043337 38 H 7.998369 10.238887 5.828089 3.490270 9.046040 39 H 6.583345 8.611413 4.881049 3.490887 7.425958 40 H 5.112968 7.166233 2.511534 5.648129 6.184442 41 H 4.070494 4.330616 4.901802 10.585479 4.386830 42 H 6.984903 5.956873 8.262009 14.806539 6.898212 43 H 6.625573 5.913550 7.425714 14.613677 6.835780 44 H 3.262950 3.967109 4.052265 10.891597 4.125074 45 H 2.528185 4.201303 2.746054 9.134570 3.763263 46 H 5.591812 6.854569 2.958825 9.579592 6.576969 47 H 6.618227 7.837110 3.472621 10.541174 7.685544 48 H 6.028577 6.809861 4.157300 11.270440 6.879822 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325134 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953195 2.505703 1.501892 2.481009 17 C 7.163180 4.732700 4.781182 3.914677 4.691752 18 C 6.620819 4.331969 4.226436 3.661897 4.345059 19 C 10.283947 8.883724 8.850379 8.888763 9.227558 20 C 7.323158 5.299767 5.225424 4.916013 5.463376 21 C 8.297304 6.323696 6.461969 6.129584 6.763480 22 C 9.169044 7.399764 7.522647 7.323795 7.871662 23 C 9.172327 7.598250 7.554881 7.514455 7.902486 24 C 8.301199 6.773179 6.532760 6.569447 6.830686 25 C 7.334541 5.583040 5.284159 5.209678 5.523114 26 C 3.186989 2.502847 1.520204 2.534762 3.001302 27 C 3.558678 3.558897 2.529422 3.631764 3.688050 28 C 4.185990 4.691687 3.804271 4.784156 4.697499 29 C 4.493378 5.048922 4.347064 5.135737 5.137934 30 C 4.198643 4.366754 3.844404 4.425712 4.665963 31 C 3.550104 3.092093 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157421 6.596355 7.553060 33 H 1.080664 2.847369 3.527440 4.801007 5.821619 34 H 4.367851 2.664208 1.921353 2.471336 3.047983 35 H 4.861882 2.744815 2.170122 1.093028 2.158158 36 H 8.081399 5.685946 5.839991 4.953252 5.697589 37 H 8.536321 6.468908 6.753566 6.299205 7.052296 38 H 10.000313 8.254366 8.482528 8.257728 8.857436 39 H 8.558319 7.242865 6.880266 7.044924 7.164086 40 H 6.801312 5.117926 4.578770 4.582143 4.735603 41 H 3.866231 3.802877 2.723067 3.875151 3.838121 42 H 5.317317 6.094078 5.431388 6.189477 6.109230 43 H 4.861307 5.049463 4.694528 5.099567 5.379332 44 H 2.727156 1.090495 2.193534 2.810508 4.225312 45 H 3.309752 1.091109 2.181672 2.753610 4.188534 46 H 5.989651 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233532 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716914 3.032128 2.500736 3.716767 1.403224 22 C 5.971891 4.410131 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451130 2.424764 25 C 4.148632 3.760448 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201495 6.704822 27 C 4.868684 7.214053 6.515480 10.418053 7.307862 28 C 6.128998 8.515351 7.874787 11.750000 8.692423 29 C 6.577152 8.977098 8.523773 12.808450 9.494578 30 C 5.864868 8.202109 7.933818 12.641159 9.044729 31 C 4.514114 6.830388 6.574634 11.406108 7.713062 32 H 6.760686 7.930249 7.035224 8.807475 7.110784 33 H 5.676588 7.563473 7.156861 11.195687 8.010057 34 H 2.411573 4.130463 3.107316 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824472 2.746864 2.727993 4.584371 2.163250 38 H 6.862316 5.077541 4.648186 2.673236 3.408985 39 H 6.175242 5.882382 4.631241 2.673440 3.409785 40 H 3.767089 4.026926 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645631 6.838939 42 H 7.644930 10.048612 9.603721 13.823508 10.567166 43 H 6.510231 8.766092 8.639192 13.541787 9.826111 44 H 3.358535 5.079294 4.952738 9.799780 6.063224 45 H 2.559667 3.873051 3.486729 8.044830 4.416084 46 H 2.756277 4.797542 4.168463 8.517323 5.049755 47 H 2.702843 4.532566 4.420773 9.432604 5.596546 48 H 3.435154 5.726782 5.396694 10.188777 6.502491 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967755 8.999350 8.948746 7.848952 6.649165 27 C 8.626412 9.519900 9.267741 8.056528 6.988396 28 C 10.012708 10.904173 10.626537 9.394506 8.353500 29 C 10.779933 11.772542 11.621582 10.443297 9.318884 30 C 10.267465 11.363467 11.376515 10.290894 9.073314 31 C 8.911967 10.034646 10.110560 9.076335 7.823790 32 H 7.870871 8.303517 8.027307 7.276919 6.788532 33 H 9.013805 9.972190 10.032686 9.142586 8.093487 34 H 5.029111 5.919982 5.767523 4.660869 3.470313 35 H 6.798027 8.064150 8.383623 7.524476 6.151318 36 H 2.940065 4.261570 5.278893 5.290527 4.290615 37 H 1.085424 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173514 8.950665 8.566806 7.304547 6.340153 42 H 11.858482 12.838619 12.658133 11.460024 10.359180 43 H 11.003507 12.152393 12.248222 11.207622 9.956463 44 H 7.008760 8.164219 8.485006 7.726922 6.498096 45 H 5.334778 6.432237 6.740323 6.042854 4.862303 46 H 6.414289 7.393184 7.255114 6.088661 4.861364 47 H 6.810867 7.960170 8.092006 7.109728 5.797917 48 H 7.817831 8.910148 8.888493 7.763999 6.487884 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505313 5.409700 6.183875 6.968697 7.043643 33 H 3.030663 3.512077 3.879364 3.860344 3.416330 34 H 3.192536 3.612400 4.998988 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102167 36 H 7.271774 8.289728 9.586770 10.019101 9.199821 37 H 8.272263 9.072987 10.446405 11.099579 10.462147 38 H 9.974968 10.538946 11.924223 12.763890 12.310525 39 H 8.074745 8.095901 9.377899 10.519143 10.509581 40 H 5.839964 6.066710 7.409625 8.421518 8.264754 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740052 3.978428 4.908928 4.961400 4.031808 45 H 3.453183 4.464925 5.683817 6.108720 5.414065 46 H 3.329987 3.685400 4.785853 5.490958 5.257440 47 H 4.009113 4.748893 5.679456 6.002246 5.433260 48 H 2.665062 3.207689 3.966855 4.283290 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360994 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989127 4.939237 0.000000 35 H 2.822375 7.099864 4.712153 3.477652 0.000000 36 H 7.829593 8.735623 8.487377 5.170398 5.219459 37 H 9.082721 8.330949 9.187294 5.557948 6.815583 38 H 10.966894 9.052515 10.808159 6.942222 8.936790 39 H 9.373924 7.330119 9.424455 4.961407 8.060588 40 H 7.073566 6.440820 7.518556 2.702752 5.604250 41 H 3.371261 5.056065 4.098357 3.176403 4.531536 42 H 3.392062 7.725349 4.622345 6.934254 6.071688 43 H 2.137792 7.847870 3.938386 6.552724 4.573020 44 H 2.798016 5.163449 2.683089 3.642087 2.564054 45 H 4.096693 4.614388 3.792526 2.553046 3.056118 46 H 4.259935 7.311400 6.160078 2.614716 3.063811 47 H 4.433113 8.530625 6.745531 3.861261 2.517165 48 H 3.079326 7.764578 5.621800 3.716568 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726922 2.462430 0.000000 39 H 6.304288 4.964000 4.308053 0.000000 40 H 4.757451 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731386 9.990720 7.242123 5.376629 42 H 11.087236 12.184100 13.834457 11.493617 9.442179 43 H 9.715361 11.115011 13.068764 11.478060 9.187951 44 H 5.965126 7.011277 8.965113 8.253667 6.074911 45 H 4.771743 5.428779 7.244232 6.627712 4.575790 46 H 5.813795 6.860504 8.424264 6.308062 3.967221 47 H 5.432617 7.011651 8.900193 7.514948 5.116647 48 H 6.732038 8.111480 9.907128 8.017528 5.634201 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958047 4.510631 0.000000 45 H 4.539419 7.164354 6.068056 1.773115 0.000000 46 H 3.523769 6.454826 6.092446 4.758595 4.400916 47 H 4.916922 6.925444 6.014079 4.910572 4.845287 48 H 3.563210 5.188128 4.585724 4.419877 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431988222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887901904 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000011 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2016. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2390 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2016. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1358 731. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000278 -0.000003000 -0.000001863 2 9 -0.000000512 -0.000001616 -0.000000951 3 9 0.000002120 0.000002576 0.000001279 4 8 0.000000646 0.000000736 0.000000398 5 7 -0.000002049 0.000000679 0.000000830 6 7 -0.000002307 0.000001511 0.000001278 7 7 -0.000002790 0.000002221 0.000001813 8 7 0.000000401 -0.000000859 -0.000000633 9 7 0.000000114 0.000002071 0.000001243 10 6 -0.000002757 0.000002247 0.000001948 11 6 -0.000002424 0.000001033 0.000001111 12 6 -0.000001387 -0.000000315 0.000000011 13 6 0.000000046 -0.000000170 -0.000000135 14 6 0.000000789 -0.000001271 -0.000000983 15 6 0.000002282 -0.000001196 -0.000001145 16 6 0.000000465 -0.000001693 -0.000001042 17 6 -0.000000322 -0.000002560 -0.000001532 18 6 0.000000061 -0.000001367 -0.000000909 19 6 0.000000294 0.000001371 0.000001065 20 6 0.000000027 -0.000000637 -0.000000461 21 6 -0.000000688 -0.000001035 -0.000000548 22 6 -0.000000804 -0.000000269 -0.000000056 23 6 0.000000078 0.000000771 0.000000392 24 6 0.000000823 0.000001158 0.000000473 25 6 0.000000739 0.000000485 0.000000153 26 6 0.000000520 0.000000130 -0.000000001 27 6 0.000001138 0.000001220 0.000000622 28 6 0.000001454 0.000001552 0.000000712 29 6 0.000001120 0.000000805 0.000000322 30 6 0.000000416 -0.000000267 -0.000000209 31 6 0.000000167 -0.000000575 -0.000000410 32 1 -0.000003008 0.000003083 0.000002454 33 1 -0.000002316 0.000000687 0.000000788 34 1 0.000000553 0.000000474 0.000000168 35 1 0.000000357 -0.000002010 -0.000001324 36 1 -0.000000721 -0.000003115 -0.000001868 37 1 -0.000001284 -0.000001870 -0.000000941 38 1 -0.000001215 -0.000000640 -0.000000165 39 1 0.000001425 0.000001982 0.000001024 40 1 0.000001362 0.000000732 0.000000260 41 1 0.000001458 0.000001820 0.000000909 42 1 0.000001355 0.000001082 0.000000455 43 1 0.000000144 -0.000000871 -0.000000576 44 1 -0.000001846 -0.000001037 -0.000000319 45 1 -0.000001706 -0.000000639 -0.000000136 46 1 0.000002720 -0.000000450 -0.000000737 47 1 0.000002737 -0.000001957 -0.000001695 48 1 0.000002600 -0.000001001 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003115 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 0.000000034 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= -3.09D-11 DEPred=-6.76D-12 R= 4.58D+00 Trust test= 4.58D+00 RLast= 5.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00213 0.00283 0.00324 0.00446 0.00774 Eigenvalues --- 0.00872 0.00967 0.01497 0.01611 0.01657 Eigenvalues --- 0.01811 0.01901 0.02046 0.02065 0.02125 Eigenvalues --- 0.02137 0.02157 0.02171 0.02182 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02233 Eigenvalues --- 0.02238 0.02242 0.02291 0.02307 0.02444 Eigenvalues --- 0.02492 0.02585 0.03187 0.03549 0.04688 Eigenvalues --- 0.04813 0.04898 0.05280 0.05523 0.05573 Eigenvalues --- 0.05636 0.06077 0.06432 0.06754 0.07264 Eigenvalues --- 0.07379 0.08480 0.08522 0.09374 0.12826 Eigenvalues --- 0.15312 0.15725 0.15805 0.15930 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16009 0.16016 Eigenvalues --- 0.16036 0.16108 0.16183 0.17106 0.18638 Eigenvalues --- 0.19401 0.20583 0.21309 0.22018 0.22149 Eigenvalues --- 0.22688 0.22962 0.23464 0.23717 0.23987 Eigenvalues --- 0.24356 0.24718 0.24955 0.24978 0.25076 Eigenvalues --- 0.25187 0.25441 0.25806 0.25929 0.27586 Eigenvalues --- 0.28228 0.29636 0.30008 0.30225 0.30692 Eigenvalues --- 0.31975 0.33698 0.34399 0.34470 0.34597 Eigenvalues --- 0.34624 0.34872 0.34902 0.35021 0.35294 Eigenvalues --- 0.35365 0.35392 0.35417 0.35432 0.35460 Eigenvalues --- 0.35658 0.35916 0.36084 0.36738 0.37161 Eigenvalues --- 0.41178 0.41470 0.42286 0.42378 0.42812 Eigenvalues --- 0.43230 0.43818 0.45379 0.46237 0.46529 Eigenvalues --- 0.46846 0.46990 0.47173 0.47442 0.47834 Eigenvalues --- 0.48038 0.48505 0.49530 0.51955 0.52346 Eigenvalues --- 0.53346 0.54323 0.54833 0.56208 0.59533 Eigenvalues --- 0.64066 0.67589 1.25897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-2.69820854D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13387692D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 -0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 -0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 -0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 -0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 -0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11266 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 -0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 -0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 -0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 -0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 -0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00001 -0.00001 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 -0.00002 -0.00002 -1.55340 D15 2.59041 -0.00000 0.00000 -0.00002 -0.00002 2.59039 D16 0.54158 -0.00000 0.00000 -0.00002 -0.00002 0.54155 D17 1.48100 -0.00000 0.00000 -0.00002 -0.00002 1.48098 D18 -0.65840 -0.00000 0.00000 -0.00002 -0.00002 -0.65843 D19 -2.70723 -0.00000 0.00000 -0.00002 -0.00002 -2.70726 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00001 0.00001 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00001 -0.00001 0.94593 D31 3.06815 -0.00000 0.00000 -0.00001 -0.00001 3.06814 D32 -1.10194 -0.00000 0.00000 -0.00001 -0.00001 -1.10195 D33 3.06661 -0.00000 0.00000 -0.00001 -0.00001 3.06660 D34 -1.09437 -0.00000 0.00000 -0.00001 -0.00001 -1.09438 D35 1.01872 -0.00000 0.00000 -0.00001 -0.00001 1.01871 D36 -1.11841 -0.00000 0.00000 -0.00001 -0.00001 -1.11842 D37 1.00380 0.00000 0.00000 -0.00001 -0.00001 1.00379 D38 3.11689 -0.00000 0.00000 -0.00001 -0.00001 3.11688 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00001 0.00001 -0.03433 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00001 0.00001 2.04067 D51 -1.06194 -0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00001 0.00001 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33834 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00002 0.00002 -1.81009 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27575 D68 -2.86785 -0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00003 0.00003 2.85480 D74 -0.28468 0.00000 0.00000 0.00003 0.00003 -0.28465 D75 -0.29985 0.00000 0.00000 0.00003 0.00003 -0.29982 D76 2.84389 0.00000 0.00000 0.00003 0.00003 2.84392 D77 3.13309 -0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02811 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03254 D103 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.312858D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995287 7.984985 6.706997 2 9 0 -2.013256 10.796966 2.824110 3 9 0 2.464988 9.474895 0.055326 4 8 0 1.049348 8.394188 4.508632 5 7 0 1.082637 11.161253 5.094717 6 7 0 2.109823 10.877147 5.922000 7 7 0 2.698318 12.493197 4.451699 8 7 0 -0.529508 7.361460 6.476907 9 7 0 3.814727 4.262551 11.911973 10 6 0 3.050887 11.702709 5.498329 11 6 0 1.451432 12.117187 4.223882 12 6 0 -0.144336 10.404388 5.144985 13 6 0 -0.083830 9.167765 4.205477 14 6 0 -1.387562 8.322390 4.373126 15 6 0 -1.376800 7.100111 3.447922 16 6 0 -1.519750 7.874611 5.800606 17 6 0 -2.201348 7.297028 8.062446 18 6 0 -0.888213 7.035640 7.764943 19 6 0 3.015743 4.734975 11.210635 20 6 0 0.111600 6.450099 8.664307 21 6 0 -0.089927 6.416665 10.052582 22 6 0 0.857127 5.851870 10.892018 23 6 0 2.034207 5.314812 10.349166 24 6 0 2.251438 5.349848 8.964346 25 6 0 1.294790 5.913959 8.134134 26 6 0 0.063569 9.644277 2.769430 27 6 0 1.204412 9.322822 2.034218 28 6 0 1.351646 9.799476 0.739523 29 6 0 0.395571 10.598715 0.128771 30 6 0 -0.748003 10.925733 0.851693 31 6 0 -0.893007 10.448039 2.145213 32 1 0 4.024827 11.739388 5.967506 33 1 0 0.788575 12.504000 3.463072 34 1 0 0.848972 7.941040 5.352918 35 1 0 -2.242251 8.957272 4.125859 36 1 0 -2.739495 7.104864 8.980143 37 1 0 -0.985616 6.851333 10.484960 38 1 0 0.697357 5.831361 11.965100 39 1 0 3.163202 4.933200 8.548634 40 1 0 1.454088 5.936170 7.061431 41 1 0 1.973095 8.705226 2.482047 42 1 0 0.544960 10.954407 -0.884957 43 1 0 -1.528249 11.547352 0.425290 44 1 0 -0.975338 11.056843 4.874951 45 1 0 -0.275456 10.079374 6.178276 46 1 0 -0.498784 6.482920 3.651679 47 1 0 -2.274111 6.495442 3.601929 48 1 0 -1.346568 7.413061 2.401009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893714 0.000000 3 F 8.733794 5.428508 0.000000 4 O 4.621615 4.241520 4.796237 0.000000 5 N 5.414572 3.856542 5.490916 2.828648 0.000000 6 N 5.919710 5.157822 6.042376 3.047507 1.349156 7 N 7.604438 5.265470 5.337854 4.418621 2.190427 8 N 2.553779 5.229448 7.393937 2.726430 4.352917 9 N 9.344762 12.619557 13.021919 8.917803 10.076278 10 C 7.199901 5.798049 5.910391 3.991487 2.080886 11 C 6.558526 3.963131 5.038438 3.755459 1.344683 12 C 4.052322 3.005568 5.794579 2.422959 1.442510 13 C 4.016610 2.878394 4.880015 1.405139 2.474952 14 C 2.854046 2.985711 5.900322 2.441730 3.831673 15 C 3.744873 3.802756 5.648773 2.947190 5.025299 16 C 1.735204 4.200385 7.172677 2.922229 4.251202 17 C 1.714895 6.302786 9.520071 4.939674 5.875731 18 C 2.541705 6.310715 8.753977 4.025339 5.294812 19 C 8.183996 11.505319 12.133058 7.885011 9.079560 20 C 3.979910 7.584074 9.423501 4.682787 5.989980 21 C 4.700391 8.668162 10.762225 5.995326 6.961785 22 C 6.075004 9.888590 11.538865 6.873715 7.864420 23 C 6.759514 10.151967 11.111030 6.675653 7.918055 24 C 6.290286 9.249931 9.819993 5.528691 7.079022 25 C 4.972989 7.936201 8.905996 4.399551 6.067715 26 C 5.254930 2.375896 3.627928 2.357818 2.957478 27 C 6.423562 3.626350 2.351210 2.647476 3.572298 28 C 7.602562 4.082040 1.346480 4.033906 4.571052 29 C 7.848730 3.620304 2.356024 4.946770 5.044712 30 C 6.926967 2.346885 3.614200 4.797123 4.627090 31 C 5.594291 1.355584 4.073177 3.684670 3.620969 32 H 7.995272 6.872230 6.520345 4.708732 3.122896 33 H 6.727715 3.342528 4.857835 4.248735 2.133473 34 H 4.076001 4.769017 5.747060 0.978935 3.238988 35 H 2.859139 2.265274 6.244619 3.361279 4.105009 36 H 2.450966 7.214970 10.599814 6.001009 6.794080 37 H 4.426844 8.678289 11.294557 6.499076 7.204707 38 H 6.776530 10.749993 12.579450 7.892458 8.703927 39 H 7.115617 9.692763 9.656644 5.724373 7.419362 40 H 4.911233 7.321523 7.913912 3.566855 5.595305 41 H 6.561537 4.514795 2.592937 2.248800 3.694730 42 H 8.887552 4.508484 2.599922 5.991654 6.007360 43 H 7.369023 2.559814 4.514188 5.767159 5.363706 44 H 4.107663 2.313171 6.129207 3.365007 2.072308 45 H 3.473254 3.845168 6.735424 2.717106 2.046699 46 H 4.221812 4.646449 5.538015 2.604617 5.144906 47 H 3.518563 4.379058 6.626808 3.933538 5.938515 48 H 4.646171 3.474809 4.927610 3.338427 5.215941 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431032 6.391795 0.000000 9 N 9.085117 11.164478 7.616795 0.000000 10 C 1.321610 1.358164 5.711680 9.852625 0.000000 11 C 2.203357 1.322123 5.622916 11.242207 2.086688 12 C 2.430737 3.595059 3.343918 9.959341 3.466979 13 C 3.268111 4.342749 2.936113 9.932268 4.233658 14 C 4.599727 5.839197 2.466887 10.018997 5.691439 15 C 5.704699 6.833705 3.156097 10.326851 6.707644 16 C 4.712086 6.398671 1.304333 8.879889 5.969626 17 C 5.998747 8.002774 2.305024 7.760159 7.319201 18 C 5.209782 7.322958 1.376178 6.856057 6.514260 19 C 8.155773 10.294366 6.471122 1.163372 9.010049 20 C 5.577804 7.807446 2.454857 5.389420 6.800937 21 C 6.465022 8.721722 3.724422 4.831549 7.651679 22 C 7.178004 9.432652 4.867734 3.509080 8.254501 23 C 7.109507 9.313988 5.075017 2.592271 8.085140 24 C 6.310861 8.461154 4.238821 3.509215 7.280882 25 C 5.494639 7.669198 2.858273 4.832111 6.598559 26 C 3.955479 4.229453 4.394130 11.252566 4.539615 27 C 4.283753 4.257611 5.156637 11.401321 4.590577 28 C 5.347361 4.780158 6.511546 12.710151 5.399626 29 C 6.047948 5.251610 7.185709 13.808745 6.091113 30 C 5.820441 5.224377 6.662943 13.694754 6.051982 31 C 4.844093 4.732882 5.331292 12.482493 5.326527 32 H 2.100660 2.150703 6.337800 9.554261 1.081679 33 H 3.230893 2.150493 6.104609 12.184539 3.146807 34 H 3.245663 4.995439 1.870687 8.083822 4.361162 35 H 5.084544 6.084255 3.317759 10.924786 6.118694 36 H 6.862816 8.894422 3.349041 7.722188 8.172621 37 H 6.827117 9.044459 4.066050 5.637504 8.043364 38 H 7.998379 10.238900 5.828093 3.490269 9.046046 39 H 6.583261 8.611303 4.881046 3.490888 7.425849 40 H 5.112881 7.166130 2.511529 5.648129 6.184338 41 H 4.070530 4.330613 4.901799 10.585484 4.386856 42 H 6.984942 5.956906 8.262008 14.806543 6.898258 43 H 6.625599 5.913583 7.425714 14.613678 6.835814 44 H 3.262946 3.967115 4.052269 10.891593 4.125074 45 H 2.528176 4.201302 2.746048 9.134566 3.763257 46 H 5.591817 6.854555 2.958832 9.579607 6.576966 47 H 6.618228 7.837105 3.472625 10.541185 7.685543 48 H 6.028590 6.809861 4.157305 11.270452 6.879832 11 12 13 14 15 11 C 0.000000 12 C 2.515668 0.000000 13 C 3.325125 1.554211 0.000000 14 C 4.741587 2.544817 1.562844 0.000000 15 C 5.811373 3.913724 2.553596 1.532998 0.000000 16 C 5.414188 2.953198 2.505704 1.501892 2.481009 17 C 7.163192 4.732713 4.781187 3.914677 4.691746 18 C 6.620814 4.331974 4.226439 3.661898 4.345059 19 C 10.283912 8.883719 8.850380 8.888766 9.227568 20 C 7.323143 5.299768 5.225425 4.916014 5.463380 21 C 8.297318 6.323718 6.461983 6.129589 6.763480 22 C 9.169048 7.399780 7.522659 7.323800 7.871664 23 C 9.172298 7.598246 7.554882 7.514458 7.902495 24 C 8.301138 6.773156 6.532749 6.569447 6.830700 25 C 7.334484 5.583015 5.284146 5.209677 5.523127 26 C 3.186985 2.502849 1.520204 2.534760 3.001299 27 C 3.558668 3.558901 2.529422 3.631760 3.688043 28 C 4.185988 4.691692 3.804272 4.784152 4.697490 29 C 4.493387 5.048926 4.347065 5.135734 5.137927 30 C 4.198658 4.366757 3.844404 4.425711 4.665959 31 C 3.550114 3.092094 2.557060 3.118745 3.624877 32 H 3.131345 4.454288 5.157427 6.596353 7.553063 33 H 1.080664 2.847371 3.527423 4.801003 5.821605 34 H 4.367824 2.664204 1.921352 2.471336 3.047987 35 H 4.861889 2.744815 2.170121 1.093028 2.158158 36 H 8.081415 5.685961 5.839996 4.953252 5.697581 37 H 8.536365 6.468949 6.753591 6.299213 7.052292 38 H 10.000335 8.254392 8.482546 8.257734 8.857435 39 H 8.558231 7.242827 6.880245 7.044922 7.164104 40 H 6.801226 5.117881 4.578742 4.582140 4.735624 41 H 3.866213 3.802881 2.723067 3.875146 3.838112 42 H 5.317328 6.094083 5.431388 6.189474 6.109222 43 H 4.861328 5.049465 4.694528 5.099567 5.379330 44 H 2.727165 1.090495 2.193535 2.810515 4.225318 45 H 3.309755 1.091108 2.181671 2.753605 4.188532 46 H 5.989635 4.211118 2.772594 2.166578 1.092407 47 H 6.772777 4.711351 3.507551 2.172200 1.092936 48 H 5.768922 4.233533 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692691 0.000000 20 C 3.590449 2.535598 1.466745 4.226048 0.000000 21 C 4.716916 3.032125 2.500736 3.716767 1.403224 22 C 5.971893 4.410128 3.771753 2.451243 2.424125 23 C 6.314474 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760037 2.451131 2.424765 25 C 4.148632 3.760452 2.481929 3.717061 1.403020 26 C 3.850539 6.217351 5.715420 10.201496 6.704824 27 C 4.868681 7.214054 6.515481 10.418056 7.307863 28 C 6.128995 8.515351 7.874788 11.750003 8.692424 29 C 6.577151 8.977100 8.523774 12.808452 9.494579 30 C 5.864868 8.202113 7.933820 12.641161 9.044731 31 C 4.514116 6.830394 6.574637 11.406109 7.713064 32 H 6.760672 7.930233 7.035196 8.807409 7.110742 33 H 5.676590 7.563494 7.156862 11.195658 8.010048 34 H 2.411572 4.130466 3.107318 7.020442 3.705661 35 H 2.121070 4.272563 4.332322 9.781019 5.694211 36 H 3.491381 1.081063 2.215570 6.611674 2.942315 37 H 4.824476 2.746857 2.727994 4.584370 2.163250 38 H 6.862318 5.077537 4.648187 2.673236 3.408985 39 H 6.175241 5.882386 4.631241 2.673441 3.409786 40 H 3.767088 4.026932 2.681444 4.593204 2.153046 41 H 4.889042 7.109842 6.235671 9.645634 6.838940 42 H 7.644928 10.048614 9.603722 13.823510 10.567168 43 H 6.510232 8.766097 8.639195 13.541788 9.826113 44 H 3.358545 5.079315 4.952749 9.799777 6.063229 45 H 2.559665 3.873062 3.486732 8.044826 4.416085 46 H 2.756278 4.797537 4.168465 8.517337 5.049761 47 H 2.702841 4.532554 4.420771 9.432614 5.596548 48 H 3.435154 5.726777 5.396695 10.188788 6.502496 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403082 0.000000 24 C 2.793626 2.431471 1.402192 0.000000 25 C 2.418800 2.793085 2.410826 1.386597 0.000000 26 C 7.967769 8.999363 8.948747 7.848942 6.649153 27 C 8.626426 9.519913 9.267743 8.056517 6.988383 28 C 10.012722 10.904187 10.626539 9.394495 8.353487 29 C 10.779947 11.772555 11.621584 10.443286 9.318872 30 C 10.267478 11.363479 11.376516 10.290884 9.073303 31 C 8.911981 10.034657 10.110562 9.076325 7.823779 32 H 7.870859 8.303494 8.027246 7.276825 6.788446 33 H 9.013826 9.972200 10.032662 9.142531 8.093437 34 H 5.029124 5.919994 5.767526 4.660859 3.470299 35 H 6.798030 8.064153 8.383624 7.524474 6.151315 36 H 2.940060 4.261567 5.278896 5.290534 4.290622 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159207 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173529 8.950678 8.566808 7.304536 6.340139 42 H 11.858496 12.838632 12.658135 11.460014 10.359168 43 H 11.003521 12.152404 12.248223 11.207612 9.956452 44 H 7.008785 8.164237 8.485005 7.726903 6.498078 45 H 5.334801 6.432255 6.740320 6.042831 4.862277 46 H 6.414290 7.393188 7.255126 6.088679 4.861382 47 H 6.810858 7.960166 8.092015 7.109747 5.797936 48 H 7.817833 8.910152 8.888503 7.764012 6.487896 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397743 1.386510 32 H 5.505338 5.409740 6.183928 6.968749 7.043684 33 H 3.030641 3.512041 3.879332 3.860326 3.416328 34 H 3.192536 3.612399 4.998987 5.878819 5.632028 35 H 2.762007 4.048219 5.009259 5.062524 4.102168 36 H 7.271778 8.289730 9.586772 10.019103 9.199825 37 H 8.272287 9.073011 10.446429 11.099604 10.462171 38 H 9.974987 10.538967 11.924244 12.763910 12.310544 39 H 8.074724 8.095879 9.377878 10.519122 10.509561 40 H 5.839938 6.066682 7.409598 8.421494 8.264732 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383432 2.165392 1.084902 44 H 2.740053 3.978430 4.908930 4.961400 4.031808 45 H 3.453184 4.464930 5.683822 6.108723 5.414066 46 H 3.329983 3.685390 4.785842 5.490949 5.257435 47 H 4.009111 4.748886 5.679447 6.002239 5.433257 48 H 2.665060 3.207682 3.966846 4.283282 3.885554 31 32 33 34 35 31 C 0.000000 32 H 6.361022 0.000000 33 H 2.965037 4.162949 0.000000 34 H 4.428195 4.989111 4.939207 0.000000 35 H 2.822376 7.099866 4.712162 3.477651 0.000000 36 H 7.829599 8.735608 8.487404 5.170401 5.219458 37 H 9.082745 8.330967 9.187345 5.557970 6.815590 38 H 10.966912 9.052511 10.808187 6.942239 8.936795 39 H 9.373905 7.329994 9.424373 4.961388 8.060584 40 H 7.073544 6.440707 7.518477 2.702719 5.604245 41 H 3.371261 5.056103 4.098315 3.176403 4.531532 42 H 3.392062 7.725407 4.622330 6.934254 6.071686 43 H 2.137792 7.847910 3.938397 6.552723 4.573022 44 H 2.798016 5.163447 2.683105 3.642086 2.564061 45 H 4.096692 4.614379 3.792533 2.553043 3.056111 46 H 4.259933 7.311400 6.160054 2.614722 3.063811 47 H 4.433113 8.530624 6.745524 3.861264 2.517166 48 H 3.079325 7.764592 5.621785 3.716573 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324832 0.000000 38 H 4.726915 2.462429 0.000000 39 H 6.304297 4.963999 4.308053 0.000000 40 H 4.757462 4.302352 4.962821 2.477658 0.000000 41 H 8.185043 8.731410 9.990741 7.242100 5.376597 42 H 11.087237 12.184125 13.834477 11.493596 9.442155 43 H 9.715366 11.115035 13.068783 11.478042 9.187931 44 H 5.965148 7.011321 8.965142 8.253634 6.074875 45 H 4.771757 5.428822 7.244260 6.627675 4.575744 46 H 5.813788 6.860501 8.424266 6.308086 3.967248 47 H 5.432603 7.011633 8.900183 7.514976 5.116680 48 H 6.732031 8.111479 9.907130 8.017545 5.634218 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466470 5.958048 4.510631 0.000000 45 H 4.539425 7.164358 6.068055 1.773115 0.000000 46 H 3.523758 6.454817 6.092443 4.758600 4.400915 47 H 4.916913 6.925436 6.014078 4.910578 4.845282 48 H 3.563203 5.188119 4.585721 4.419881 4.745972 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326837 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8430870252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7886784245 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000020 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 856. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2398 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2020. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3335 928. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000158 -0.000003064 -0.000001862 2 9 -0.000000417 -0.000001674 -0.000000975 3 9 0.000002211 0.000002578 0.000001214 4 8 0.000000653 0.000000760 0.000000166 5 7 -0.000002247 0.000000872 0.000000667 6 7 -0.000001968 0.000001415 0.000001278 7 7 -0.000002855 0.000002091 0.000001792 8 7 0.000000308 -0.000000840 -0.000000669 9 7 0.000000079 0.000002087 0.000001202 10 6 -0.000002723 0.000002289 0.000002042 11 6 -0.000002416 0.000001139 0.000001257 12 6 -0.000001513 -0.000000610 -0.000000092 13 6 0.000000267 -0.000000042 -0.000000206 14 6 0.000000719 -0.000001385 -0.000000884 15 6 0.000002335 -0.000001030 -0.000000995 16 6 0.000000352 -0.000001677 -0.000001182 17 6 -0.000000493 -0.000002444 -0.000001637 18 6 0.000000072 -0.000001426 -0.000000779 19 6 0.000000205 0.000001439 0.000000967 20 6 0.000000062 -0.000000663 -0.000000280 21 6 -0.000000711 -0.000000960 -0.000000677 22 6 -0.000000407 -0.000000435 -0.000000161 23 6 -0.000000096 0.000000831 0.000000517 24 6 0.000000781 0.000001133 0.000000617 25 6 0.000000794 0.000000391 0.000000165 26 6 0.000000426 0.000000175 0.000000073 27 6 0.000001308 0.000001230 0.000000480 28 6 0.000001255 0.000001544 0.000000961 29 6 0.000001168 0.000000833 0.000000245 30 6 0.000000548 -0.000000292 -0.000000296 31 6 -0.000000042 -0.000000548 -0.000000253 32 1 -0.000003019 0.000003106 0.000002421 33 1 -0.000002323 0.000000690 0.000000827 34 1 0.000000615 0.000000308 0.000000394 35 1 0.000000315 -0.000001978 -0.000001354 36 1 -0.000000607 -0.000003145 -0.000001833 37 1 -0.000001292 -0.000001806 -0.000000951 38 1 -0.000001207 -0.000000603 -0.000000194 39 1 0.000001377 0.000001954 0.000001038 40 1 0.000001319 0.000000731 0.000000201 41 1 0.000001436 0.000001829 0.000000909 42 1 0.000001338 0.000001082 0.000000486 43 1 0.000000116 -0.000000873 -0.000000574 44 1 -0.000001874 -0.000000999 -0.000000466 45 1 -0.000001724 -0.000000542 -0.000000042 46 1 0.000002714 -0.000000462 -0.000000753 47 1 0.000002715 -0.000002007 -0.000001719 48 1 0.000002603 -0.000001003 -0.000001083 ------------------------------------------------------------------- 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 0.000000257 RMS 0.000000057 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= 1.96D-11 DEPred=-1.31D-11 R=-1.49D+00 Trust test=-1.49D+00 RLast= 9.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 Eigenvalues --- 0.00234 0.00294 0.00338 0.00470 0.00698 Eigenvalues --- 0.00881 0.00969 0.01501 0.01611 0.01656 Eigenvalues --- 0.01811 0.01901 0.02047 0.02065 0.02125 Eigenvalues --- 0.02137 0.02157 0.02171 0.02183 0.02193 Eigenvalues --- 0.02197 0.02206 0.02216 0.02226 0.02233 Eigenvalues --- 0.02239 0.02242 0.02292 0.02311 0.02441 Eigenvalues --- 0.02493 0.02609 0.03186 0.03547 0.04691 Eigenvalues --- 0.04817 0.04899 0.05279 0.05516 0.05565 Eigenvalues --- 0.05636 0.06069 0.06467 0.06731 0.07231 Eigenvalues --- 0.07355 0.08489 0.08508 0.09370 0.12803 Eigenvalues --- 0.15178 0.15718 0.15781 0.15914 0.15988 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16016 Eigenvalues --- 0.16032 0.16116 0.16159 0.17029 0.18614 Eigenvalues --- 0.19311 0.20644 0.21309 0.22016 0.22184 Eigenvalues --- 0.22742 0.22966 0.23448 0.23713 0.23983 Eigenvalues --- 0.24363 0.24718 0.24953 0.24976 0.25080 Eigenvalues --- 0.25190 0.25442 0.25809 0.25942 0.27620 Eigenvalues --- 0.28142 0.29610 0.29964 0.30231 0.30686 Eigenvalues --- 0.31980 0.33732 0.34397 0.34473 0.34592 Eigenvalues --- 0.34636 0.34870 0.34888 0.35019 0.35293 Eigenvalues --- 0.35365 0.35393 0.35420 0.35432 0.35459 Eigenvalues --- 0.35658 0.35917 0.36086 0.36725 0.37154 Eigenvalues --- 0.41045 0.41455 0.42302 0.42304 0.42898 Eigenvalues --- 0.43159 0.43791 0.45379 0.46295 0.46514 Eigenvalues --- 0.46834 0.46989 0.47179 0.47382 0.47840 Eigenvalues --- 0.48037 0.48405 0.49574 0.51955 0.52285 Eigenvalues --- 0.53306 0.54280 0.54880 0.56213 0.59496 Eigenvalues --- 0.63915 0.67695 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-5.30304042D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34114495D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 -0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 -0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11266 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 -0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89004 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 -0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 -0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 -0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00001 0.00001 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06149 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55340 0.00000 0.00000 0.00002 0.00002 -1.55337 D15 2.59039 0.00000 0.00000 0.00003 0.00003 2.59041 D16 0.54155 0.00000 0.00000 0.00003 0.00003 0.54158 D17 1.48098 0.00000 0.00000 0.00002 0.00002 1.48100 D18 -0.65843 0.00000 0.00000 0.00003 0.00003 -0.65840 D19 -2.70726 0.00000 0.00000 0.00003 0.00003 -2.70723 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00001 -0.00001 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94593 0.00000 0.00000 0.00001 0.00001 0.94595 D31 3.06814 0.00000 0.00000 0.00001 0.00001 3.06815 D32 -1.10195 0.00000 0.00000 0.00001 0.00001 -1.10194 D33 3.06660 -0.00000 0.00000 0.00001 0.00001 3.06661 D34 -1.09438 0.00000 0.00000 0.00001 0.00001 -1.09437 D35 1.01871 0.00000 0.00000 0.00001 0.00001 1.01872 D36 -1.11842 -0.00000 0.00000 0.00001 0.00001 -1.11841 D37 1.00379 0.00000 0.00000 0.00001 0.00001 1.00379 D38 3.11688 0.00000 0.00000 0.00001 0.00001 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03433 -0.00000 0.00000 -0.00001 -0.00001 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00001 -0.00001 2.04067 D51 -1.06194 0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00001 -0.00001 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 -0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 -0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33834 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81009 -0.00000 0.00000 -0.00002 -0.00002 -1.81011 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27575 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85480 -0.00000 0.00000 -0.00003 -0.00003 2.85477 D74 -0.28465 -0.00000 0.00000 -0.00003 -0.00003 -0.28468 D75 -0.29982 -0.00000 0.00000 -0.00003 -0.00003 -0.29985 D76 2.84392 -0.00000 0.00000 -0.00003 -0.00003 2.84389 D77 3.13310 0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02811 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.900108D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995282 7.984996 6.707001 2 9 0 -2.013257 10.796951 2.824106 3 9 0 2.465011 9.474917 0.055344 4 8 0 1.049351 8.394185 4.508636 5 7 0 1.082625 11.161261 5.094712 6 7 0 2.109828 10.877152 5.921972 7 7 0 2.698281 12.493233 4.451689 8 7 0 -0.529509 7.361451 6.476905 9 7 0 3.814718 4.262527 11.911967 10 6 0 3.050876 11.702732 5.498300 11 6 0 1.451394 12.117214 4.223887 12 6 0 -0.144340 10.404383 5.144986 13 6 0 -0.083827 9.167760 4.205479 14 6 0 -1.387558 8.322381 4.373125 15 6 0 -1.376789 7.100102 3.447923 16 6 0 -1.519749 7.874606 5.800606 17 6 0 -2.201344 7.297040 8.062451 18 6 0 -0.888212 7.035641 7.764945 19 6 0 3.015735 4.734955 11.210631 20 6 0 0.111599 6.450095 8.664308 21 6 0 -0.089907 6.416702 10.052586 22 6 0 0.857145 5.851901 10.892022 23 6 0 2.034201 5.314797 10.349164 24 6 0 2.251412 5.349793 8.964340 25 6 0 1.294766 5.913911 8.134129 26 6 0 0.063576 9.644275 2.769434 27 6 0 1.204425 9.322830 2.034227 28 6 0 1.351663 9.799488 0.739535 29 6 0 0.395586 10.598722 0.128780 30 6 0 -0.747995 10.925731 0.851696 31 6 0 -0.893003 10.448032 2.145214 32 1 0 4.024823 11.739415 5.967461 33 1 0 0.788520 12.504032 3.463095 34 1 0 0.848974 7.941033 5.352921 35 1 0 -2.242248 8.957261 4.125854 36 1 0 -2.739488 7.104883 8.980152 37 1 0 -0.985577 6.851406 10.484968 38 1 0 0.697392 5.831424 11.965106 39 1 0 3.163158 4.933110 8.548624 40 1 0 1.454048 5.936092 7.061423 41 1 0 1.973110 8.705237 2.482059 42 1 0 0.544978 10.954418 -0.884946 43 1 0 -1.528242 11.547345 0.425291 44 1 0 -0.975348 11.056830 4.874952 45 1 0 -0.275454 10.079371 6.178279 46 1 0 -0.498773 6.482912 3.651684 47 1 0 -2.274099 6.495431 3.601925 48 1 0 -1.346552 7.413051 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893704 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621612 4.241520 4.796237 0.000000 5 N 5.414560 3.856535 5.490900 2.828658 0.000000 6 N 5.919711 5.157813 6.042330 3.047501 1.349156 7 N 7.604425 5.265452 5.337837 4.418644 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352929 9 N 9.344761 12.619557 13.021914 8.917800 10.076301 10 C 7.199899 5.798034 5.910345 3.991494 2.080886 11 C 6.558506 3.963116 5.038443 3.755485 1.344683 12 C 4.052307 3.005569 5.794573 2.422960 1.442510 13 C 4.016604 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900328 2.441730 3.831675 15 C 3.744882 3.802753 5.648785 2.947188 5.025300 16 C 1.735204 4.200381 7.172681 2.922229 4.251205 17 C 1.714895 6.302778 9.520073 4.939670 5.875724 18 C 2.541705 6.310710 8.753978 4.025337 5.294817 19 C 8.183995 11.505319 12.133053 7.885009 9.079581 20 C 3.979910 7.584071 9.423501 4.682785 5.989991 21 C 4.700392 8.668148 10.762210 5.995309 6.961767 22 C 6.075005 9.888579 11.538851 6.873701 7.864410 23 C 6.759512 10.151966 11.111027 6.675651 7.918074 24 C 6.290283 9.249940 9.820004 5.528704 7.079071 25 C 4.972987 7.936211 8.906010 4.399567 6.067763 26 C 5.254926 2.375896 3.627928 2.357817 2.957470 27 C 6.423562 3.626350 2.351210 2.647476 3.572287 28 C 7.602562 4.082040 1.346480 4.033906 4.571036 29 C 7.848729 3.620304 2.356024 4.946770 5.044696 30 C 6.926963 2.346885 3.614200 4.797123 4.627075 31 C 5.594285 1.355584 4.073177 3.684670 3.620958 32 H 7.995277 6.872214 6.520283 4.708733 3.122896 33 H 6.727687 3.342512 4.857873 4.248769 2.133473 34 H 4.075999 4.769018 5.747060 0.978935 3.239002 35 H 2.859139 2.265269 6.244623 3.361279 4.105007 36 H 2.450968 7.214962 10.599815 6.001004 6.794070 37 H 4.426846 8.678263 11.294531 6.499049 7.204663 38 H 6.776532 10.749975 12.579426 7.892437 8.703901 39 H 7.115614 9.692781 9.656668 5.724397 7.419433 40 H 4.911227 7.321544 7.913942 3.566892 5.595381 41 H 6.561539 4.514795 2.592937 2.248800 3.694722 42 H 8.887551 4.508484 2.599922 5.991654 6.007342 43 H 7.369018 2.559813 4.514188 5.767159 5.363692 44 H 4.107639 2.313172 6.129204 3.365007 2.072306 45 H 3.473242 3.845173 6.735418 2.717107 2.046701 46 H 4.221821 4.646447 5.538030 2.604614 5.144910 47 H 3.518580 4.379054 6.626820 3.933537 5.938517 48 H 4.646180 3.474807 4.927622 3.338422 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431051 6.391817 0.000000 9 N 9.085151 11.164529 7.616793 0.000000 10 C 1.321610 1.358165 5.711703 9.852676 0.000000 11 C 2.203357 1.322123 5.622931 11.242241 2.086688 12 C 2.430739 3.595059 3.343920 9.959346 3.466979 13 C 3.268102 4.342754 2.936113 9.932267 4.233655 14 C 4.599727 5.839200 2.466886 10.018994 5.691440 15 C 5.704693 6.833711 3.156092 10.326840 6.707642 16 C 4.712096 6.398677 1.304333 8.879887 5.969636 17 C 5.998755 8.002771 2.305024 7.760158 7.319208 18 C 5.209799 7.322971 1.376178 6.856057 6.514279 19 C 8.155806 10.294414 6.471120 1.163372 9.010099 20 C 5.577828 7.807471 2.454856 5.389419 6.800967 21 C 6.465016 8.721713 3.724419 4.831549 7.651677 22 C 7.178005 9.432654 4.867730 3.509080 8.254509 23 C 7.109538 9.314030 5.075016 2.592271 8.085185 24 C 6.310923 8.461232 4.238822 3.509214 7.280962 25 C 5.494701 7.669270 2.858276 4.832110 6.598634 26 C 3.955456 4.229446 4.394130 11.252564 4.539595 27 C 4.283717 4.257603 5.156639 11.401317 4.590547 28 C 5.347320 4.780139 6.511548 12.710146 5.399584 29 C 6.047911 5.251582 7.185710 13.808741 6.091071 30 C 5.820413 5.224349 6.662943 13.694752 6.051948 31 C 4.844073 4.732863 5.331291 12.482491 5.326504 32 H 2.100660 2.150703 6.337826 9.554326 1.081679 33 H 3.230893 2.150493 6.104621 12.184569 3.146808 34 H 3.245670 4.995466 1.870688 8.083819 4.361180 35 H 5.084544 6.084250 3.317759 10.924785 6.118691 36 H 6.862823 8.894415 3.349041 7.722185 8.172626 37 H 6.827085 9.044417 4.066043 5.637505 8.043331 38 H 7.998364 10.238882 5.828089 3.490270 9.046034 39 H 6.583346 8.611414 4.881050 3.490887 7.425959 40 H 5.112971 7.166235 2.511534 5.648129 6.184444 41 H 4.070493 4.330616 4.901802 10.585479 4.386829 42 H 6.984903 5.956873 8.262009 14.806539 6.898212 43 H 6.625574 5.913551 7.425714 14.613677 6.835781 44 H 3.262950 3.967109 4.052266 10.891596 4.125074 45 H 2.528185 4.201303 2.746054 9.134570 3.763263 46 H 5.591811 6.854569 2.958825 9.579592 6.576969 47 H 6.618226 7.837110 3.472621 10.541174 7.685544 48 H 6.028577 6.809861 4.157300 11.270440 6.879822 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953195 2.505703 1.501892 2.481009 17 C 7.163180 4.732700 4.781182 3.914677 4.691752 18 C 6.620818 4.331969 4.226436 3.661897 4.345059 19 C 10.283945 8.883723 8.850379 8.888763 9.227558 20 C 7.323157 5.299767 5.225423 4.916013 5.463376 21 C 8.297300 6.323694 6.461967 6.129583 6.763481 22 C 9.169041 7.399762 7.522646 7.323795 7.871662 23 C 9.172326 7.598249 7.554881 7.514455 7.902486 24 C 8.301199 6.773180 6.532761 6.569447 6.830686 25 C 7.334542 5.583041 5.284160 5.209678 5.523113 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558678 3.558896 2.529422 3.631765 3.688051 28 C 4.185990 4.691686 3.804271 4.784156 4.697499 29 C 4.493378 5.048922 4.347064 5.135737 5.137934 30 C 4.198644 4.366754 3.844404 4.425712 4.665963 31 C 3.550105 3.092093 2.557060 3.118744 3.624878 32 H 3.131345 4.454289 5.157421 6.596354 7.553059 33 H 1.080664 2.847369 3.527440 4.801008 5.821619 34 H 4.367851 2.664208 1.921353 2.471336 3.047983 35 H 4.861883 2.744816 2.170122 1.093028 2.158158 36 H 8.081399 5.685946 5.839991 4.953252 5.697589 37 H 8.536316 6.468904 6.753563 6.299204 7.052296 38 H 10.000308 8.254363 8.482526 8.257728 8.857436 39 H 8.558320 7.242867 6.880267 7.044925 7.164085 40 H 6.801315 5.117929 4.578771 4.582144 4.735603 41 H 3.866231 3.802877 2.723067 3.875151 3.838121 42 H 5.317317 6.094078 5.431388 6.189477 6.109231 43 H 4.861308 5.049463 4.694528 5.099567 5.379333 44 H 2.727155 1.090495 2.193533 2.810509 4.225312 45 H 3.309752 1.091109 2.181672 2.753610 4.188534 46 H 5.989651 4.211117 2.772594 2.166578 1.092407 47 H 6.772783 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032128 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451131 2.424764 25 C 4.148633 3.760448 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201494 6.704822 27 C 4.868684 7.214053 6.515480 10.418053 7.307862 28 C 6.128998 8.515351 7.874787 11.750000 8.692423 29 C 6.577152 8.977098 8.523773 12.808450 9.494577 30 C 5.864868 8.202109 7.933818 12.641159 9.044729 31 C 4.514114 6.830388 6.574634 11.406107 7.713062 32 H 6.760686 7.930248 7.035222 8.807472 7.110781 33 H 5.676588 7.563473 7.156860 11.195685 8.010056 34 H 2.411573 4.130463 3.107316 7.020439 3.705658 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942312 37 H 4.824471 2.746865 2.727993 4.584371 2.163249 38 H 6.862316 5.077541 4.648186 2.673236 3.408985 39 H 6.175243 5.882382 4.631241 2.673440 3.409785 40 H 3.767089 4.026925 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645630 6.838939 42 H 7.644930 10.048612 9.603721 13.823507 10.567166 43 H 6.510231 8.766092 8.639192 13.541786 9.826111 44 H 3.358535 5.079295 4.952738 9.799780 6.063224 45 H 2.559667 3.873050 3.486728 8.044830 4.416084 46 H 2.756277 4.797542 4.168463 8.517324 5.049755 47 H 2.702844 4.532566 4.420774 9.432605 5.596547 48 H 3.435154 5.726782 5.396694 10.188777 6.502491 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967754 8.999349 8.948746 7.848953 6.649166 27 C 8.626410 9.519899 9.267741 8.056529 6.988397 28 C 10.012707 10.904172 10.626536 9.394506 8.353501 29 C 10.779932 11.772541 11.621582 10.443298 9.318884 30 C 10.267463 11.363466 11.376514 10.290894 9.073315 31 C 8.911966 10.034644 10.110560 9.076336 7.823791 32 H 7.870866 8.303512 8.027304 7.276918 6.788532 33 H 9.013802 9.972187 10.032685 9.142586 8.093488 34 H 5.029110 5.919981 5.767523 4.660869 3.470314 35 H 6.798026 8.064150 8.383623 7.524476 6.151318 36 H 2.940065 4.261570 5.278893 5.290526 4.290614 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150504 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173513 8.950664 8.566805 7.304548 6.340154 42 H 11.858481 12.838618 12.658133 11.460025 10.359180 43 H 11.003506 12.152392 12.248221 11.207623 9.956463 44 H 7.008758 8.164217 8.485006 7.726923 6.498098 45 H 5.334776 6.432236 6.740323 6.042855 4.862304 46 H 6.414289 7.393184 7.255114 6.088660 4.861364 47 H 6.810868 7.960171 8.092007 7.109728 5.797917 48 H 7.817831 8.910149 8.888493 7.763999 6.487884 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505313 5.409700 6.183875 6.968697 7.043644 33 H 3.030664 3.512078 3.879364 3.860344 3.416331 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102167 36 H 7.271774 8.289728 9.586770 10.019101 9.199821 37 H 8.272261 9.072985 10.446403 11.099577 10.462145 38 H 9.974966 10.538945 11.924221 12.763888 12.310523 39 H 8.074746 8.095902 9.377901 10.519144 10.509582 40 H 5.839966 6.066712 7.409627 8.421520 8.264756 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740052 3.978427 4.908927 4.961398 4.031807 45 H 3.453183 4.464926 5.683817 6.108720 5.414065 46 H 3.329987 3.685401 4.785854 5.490959 5.257440 47 H 4.009113 4.748894 5.679456 6.002246 5.433260 48 H 2.665062 3.207689 3.966856 4.283291 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360995 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989126 4.939237 0.000000 35 H 2.822375 7.099864 4.712154 3.477652 0.000000 36 H 7.829593 8.735622 8.487377 5.170398 5.219459 37 H 9.082719 8.330943 9.187290 5.557947 6.815582 38 H 10.966892 9.052508 10.808155 6.942221 8.936790 39 H 9.373925 7.330120 9.424456 4.961408 8.060589 40 H 7.073568 6.440822 7.518559 2.702754 5.604250 41 H 3.371261 5.056065 4.098357 3.176403 4.531536 42 H 3.392062 7.725349 4.622346 6.934255 6.071688 43 H 2.137792 7.847871 3.938387 6.552724 4.573020 44 H 2.798015 5.163449 2.683089 3.642087 2.564055 45 H 4.096693 4.614388 3.792525 2.553046 3.056117 46 H 4.259935 7.311399 6.160079 2.614716 3.063811 47 H 4.433113 8.530624 6.745532 3.861261 2.517165 48 H 3.079326 7.764578 5.621801 3.716568 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726922 2.462430 0.000000 39 H 6.304288 4.964000 4.308053 0.000000 40 H 4.757450 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731384 9.990718 7.242125 5.376631 42 H 11.087236 12.184098 13.834455 11.493618 9.442181 43 H 9.715361 11.115009 13.068763 11.478061 9.187952 44 H 5.965127 7.011274 8.965111 8.253669 6.074913 45 H 4.771742 5.428775 7.244229 6.627714 4.575793 46 H 5.813795 6.860505 8.424265 6.308062 3.967220 47 H 5.432618 7.011653 8.900195 7.514948 5.116646 48 H 6.732038 8.111480 9.907128 8.017528 5.634200 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958046 4.510630 0.000000 45 H 4.539419 7.164354 6.068056 1.773115 0.000000 46 H 3.523770 6.454827 6.092447 4.758595 4.400916 47 H 4.916923 6.925444 6.014079 4.910572 4.845287 48 H 3.563210 5.188128 4.585724 4.419877 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432462448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888376118 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000022 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1023. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1433 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1023. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2788 2669. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000251 -0.000003008 -0.000001831 2 9 -0.000000530 -0.000001614 -0.000000947 3 9 0.000002134 0.000002572 0.000001278 4 8 0.000000687 0.000000727 0.000000403 5 7 -0.000002081 0.000000615 0.000000916 6 7 -0.000002331 0.000001477 0.000001304 7 7 -0.000002704 0.000002153 0.000001957 8 7 0.000000444 -0.000000854 -0.000000706 9 7 0.000000147 0.000002044 0.000001277 10 6 -0.000002750 0.000002390 0.000001779 11 6 -0.000002421 0.000001056 0.000001046 12 6 -0.000001379 -0.000000277 0.000000017 13 6 -0.000000016 -0.000000214 -0.000000116 14 6 0.000000831 -0.000001233 -0.000000992 15 6 0.000002247 -0.000001213 -0.000001160 16 6 0.000000423 -0.000001701 -0.000001037 17 6 -0.000000346 -0.000002548 -0.000001549 18 6 0.000000014 -0.000001371 -0.000000839 19 6 0.000000142 0.000001476 0.000000927 20 6 0.000000034 -0.000000630 -0.000000489 21 6 -0.000000700 -0.000001044 -0.000000483 22 6 -0.000000771 -0.000000283 -0.000000074 23 6 0.000000183 0.000000705 0.000000440 24 6 0.000000827 0.000001145 0.000000563 25 6 0.000000780 0.000000483 0.000000129 26 6 0.000000531 0.000000124 -0.000000011 27 6 0.000001144 0.000001208 0.000000628 28 6 0.000001430 0.000001575 0.000000692 29 6 0.000001126 0.000000798 0.000000334 30 6 0.000000412 -0.000000274 -0.000000188 31 6 0.000000177 -0.000000558 -0.000000469 32 1 -0.000003035 0.000003061 0.000002460 33 1 -0.000002341 0.000000703 0.000000771 34 1 0.000000546 0.000000482 0.000000159 35 1 0.000000364 -0.000002009 -0.000001320 36 1 -0.000000727 -0.000003106 -0.000001878 37 1 -0.000001277 -0.000001869 -0.000000941 38 1 -0.000001225 -0.000000626 -0.000000174 39 1 0.000001404 0.000001982 0.000001009 40 1 0.000001361 0.000000720 0.000000256 41 1 0.000001460 0.000001818 0.000000916 42 1 0.000001355 0.000001082 0.000000455 43 1 0.000000145 -0.000000874 -0.000000574 44 1 -0.000001843 -0.000001041 -0.000000301 45 1 -0.000001704 -0.000000645 -0.000000145 46 1 0.000002734 -0.000000452 -0.000000732 47 1 0.000002749 -0.000001949 -0.000001695 48 1 0.000002600 -0.000001004 -0.000001069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003106 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 0.000000111 RMS 0.000000030 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= -7.73D-12 DEPred=-1.90D-11 R= 4.07D-01 Trust test= 4.07D-01 RLast= 9.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 Eigenvalues --- 0.00220 0.00285 0.00329 0.00452 0.00755 Eigenvalues --- 0.00881 0.00967 0.01503 0.01611 0.01657 Eigenvalues --- 0.01812 0.01901 0.02048 0.02065 0.02125 Eigenvalues --- 0.02138 0.02158 0.02171 0.02183 0.02194 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02233 Eigenvalues --- 0.02239 0.02242 0.02293 0.02312 0.02443 Eigenvalues --- 0.02492 0.02594 0.03190 0.03546 0.04690 Eigenvalues --- 0.04813 0.04894 0.05284 0.05525 0.05570 Eigenvalues --- 0.05637 0.06073 0.06439 0.06758 0.07264 Eigenvalues --- 0.07374 0.08479 0.08538 0.09376 0.12830 Eigenvalues --- 0.15329 0.15710 0.15810 0.15919 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16016 Eigenvalues --- 0.16037 0.16111 0.16180 0.17129 0.18643 Eigenvalues --- 0.19363 0.20634 0.21338 0.22018 0.22160 Eigenvalues --- 0.22704 0.22966 0.23467 0.23710 0.23986 Eigenvalues --- 0.24362 0.24721 0.24954 0.24974 0.25081 Eigenvalues --- 0.25195 0.25406 0.25809 0.25943 0.27646 Eigenvalues --- 0.28203 0.29621 0.29975 0.30223 0.30686 Eigenvalues --- 0.31974 0.33724 0.34399 0.34473 0.34595 Eigenvalues --- 0.34625 0.34875 0.34911 0.35017 0.35293 Eigenvalues --- 0.35365 0.35392 0.35418 0.35433 0.35460 Eigenvalues --- 0.35657 0.35916 0.36096 0.36742 0.37130 Eigenvalues --- 0.41074 0.41455 0.42297 0.42456 0.42864 Eigenvalues --- 0.43193 0.43911 0.45380 0.46243 0.46557 Eigenvalues --- 0.46850 0.46961 0.47181 0.47404 0.47833 Eigenvalues --- 0.48044 0.48515 0.49511 0.51924 0.52384 Eigenvalues --- 0.53351 0.54303 0.54789 0.56211 0.59459 Eigenvalues --- 0.64069 0.67823 1.25874 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.88133354D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20156762D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 -0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 -0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 -0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89004 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 -0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 -0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09593 D14 -1.55337 -0.00000 0.00000 -0.00002 -0.00002 -1.55339 D15 2.59041 -0.00000 0.00000 -0.00002 -0.00002 2.59039 D16 0.54158 -0.00000 0.00000 -0.00002 -0.00002 0.54156 D17 1.48100 -0.00000 0.00000 -0.00002 -0.00002 1.48098 D18 -0.65840 -0.00000 0.00000 -0.00002 -0.00002 -0.65842 D19 -2.70723 -0.00000 0.00000 -0.00002 -0.00002 -2.70725 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00001 -0.00001 0.94594 D31 3.06815 -0.00000 0.00000 -0.00001 -0.00001 3.06814 D32 -1.10194 -0.00000 0.00000 -0.00001 -0.00001 -1.10195 D33 3.06661 -0.00000 0.00000 -0.00001 -0.00001 3.06660 D34 -1.09437 -0.00000 0.00000 -0.00001 -0.00001 -1.09438 D35 1.01872 0.00000 0.00000 -0.00001 -0.00001 1.01871 D36 -1.11841 -0.00000 0.00000 -0.00001 -0.00001 -1.11842 D37 1.00379 0.00000 0.00000 -0.00001 -0.00001 1.00379 D38 3.11689 0.00000 0.00000 -0.00001 -0.00001 3.11688 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98310 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 -0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00002 0.00002 2.85479 D74 -0.28468 0.00000 0.00000 0.00002 0.00002 -0.28466 D75 -0.29985 0.00000 0.00000 0.00002 0.00002 -0.29983 D76 2.84389 0.00000 0.00000 0.00002 0.00002 2.84391 D77 3.13309 -0.00000 0.00000 0.00000 0.00000 3.13309 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03254 D103 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.603812D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995286 7.984988 6.706999 2 9 0 -2.013257 10.796961 2.824108 3 9 0 2.464995 9.474901 0.055332 4 8 0 1.049348 8.394187 4.508633 5 7 0 1.082634 11.161255 5.094716 6 7 0 2.109824 10.877148 5.921993 7 7 0 2.698309 12.493205 4.451697 8 7 0 -0.529509 7.361458 6.476906 9 7 0 3.814726 4.262546 11.911970 10 6 0 3.050885 11.702714 5.498322 11 6 0 1.451422 12.117194 4.223883 12 6 0 -0.144337 10.404387 5.144985 13 6 0 -0.083830 9.167764 4.205478 14 6 0 -1.387561 8.322388 4.373126 15 6 0 -1.376798 7.100109 3.447923 16 6 0 -1.519751 7.874610 5.800606 17 6 0 -2.201348 7.297031 8.062447 18 6 0 -0.888213 7.035640 7.764943 19 6 0 3.015742 4.734970 11.210633 20 6 0 0.111600 6.450098 8.664307 21 6 0 -0.089922 6.416674 10.052583 22 6 0 0.857132 5.851878 10.892019 23 6 0 2.034206 5.314809 10.349165 24 6 0 2.251432 5.349834 8.964344 25 6 0 1.294783 5.913947 8.134133 26 6 0 0.063571 9.644277 2.769431 27 6 0 1.204416 9.322824 2.034221 28 6 0 1.351651 9.799479 0.739527 29 6 0 0.395576 10.598717 0.128774 30 6 0 -0.748001 10.925732 0.851694 31 6 0 -0.893006 10.448037 2.145213 32 1 0 4.024826 11.739393 5.967494 33 1 0 0.788561 12.504008 3.463078 34 1 0 0.848972 7.941038 5.352918 35 1 0 -2.242250 8.957269 4.125858 36 1 0 -2.739493 7.104869 8.980146 37 1 0 -0.985606 6.851352 10.484962 38 1 0 0.697367 5.831377 11.965101 39 1 0 3.163191 4.933178 8.548631 40 1 0 1.454078 5.936150 7.061429 41 1 0 1.973099 8.705229 2.482051 42 1 0 0.544966 10.954410 -0.884954 43 1 0 -1.528247 11.547350 0.425290 44 1 0 -0.975341 11.056840 4.874951 45 1 0 -0.275456 10.079374 6.178277 46 1 0 -0.498782 6.482918 3.651680 47 1 0 -2.274109 6.495439 3.601928 48 1 0 -1.346565 7.413059 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893712 0.000000 3 F 8.733795 5.428508 0.000000 4 O 4.621614 4.241520 4.796237 0.000000 5 N 5.414569 3.856541 5.490911 2.828651 0.000000 6 N 5.919710 5.157820 6.042363 3.047505 1.349156 7 N 7.604435 5.265467 5.337848 4.418627 2.190427 8 N 2.553779 5.229448 7.393938 2.726430 4.352920 9 N 9.344761 12.619557 13.021916 8.917801 10.076282 10 C 7.199900 5.798046 5.910377 3.991489 2.080886 11 C 6.558521 3.963128 5.038438 3.755466 1.344684 12 C 4.052318 3.005569 5.794577 2.422959 1.442510 13 C 4.016608 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900324 2.441730 3.831674 15 C 3.744875 3.802754 5.648777 2.947190 5.025300 16 C 1.735205 4.200385 7.172678 2.922229 4.251202 17 C 1.714895 6.302784 9.520072 4.939673 5.875729 18 C 2.541705 6.310714 8.753977 4.025339 5.294813 19 C 8.183996 11.505319 12.133055 7.885010 9.079564 20 C 3.979910 7.584073 9.423500 4.682786 5.989982 21 C 4.700392 8.668159 10.762220 5.995321 6.961780 22 C 6.075004 9.888588 11.538861 6.873711 7.864417 23 C 6.759513 10.151967 11.111028 6.675652 7.918059 24 C 6.290285 9.249933 9.819994 5.528694 7.079034 25 C 4.972989 7.936203 8.905999 4.399554 6.067726 26 C 5.254929 2.375896 3.627928 2.357817 2.957476 27 C 6.423562 3.626350 2.351210 2.647476 3.572294 28 C 7.602562 4.082040 1.346480 4.033905 4.571047 29 C 7.848730 3.620304 2.356024 4.946770 5.044708 30 C 6.926966 2.346885 3.614200 4.797123 4.627086 31 C 5.594290 1.355584 4.073177 3.684670 3.620967 32 H 7.995273 6.872226 6.520327 4.708731 3.122896 33 H 6.727708 3.342525 4.857845 4.248744 2.133473 34 H 4.076001 4.769018 5.747059 0.978935 3.238991 35 H 2.859139 2.265273 6.244621 3.361279 4.105008 36 H 2.450967 7.214968 10.599814 6.001007 6.794077 37 H 4.426845 8.678283 11.294550 6.499069 7.204695 38 H 6.776531 10.749989 12.579443 7.892452 8.703920 39 H 7.115616 9.692767 9.656648 5.724378 7.419380 40 H 4.911231 7.321528 7.913918 3.566864 5.595324 41 H 6.561538 4.514795 2.592937 2.248799 3.694727 42 H 8.887552 4.508484 2.599922 5.991654 6.007356 43 H 7.369022 2.559814 4.514188 5.767159 5.363703 44 H 4.107658 2.313172 6.129206 3.365007 2.072307 45 H 3.473251 3.845170 6.735422 2.717107 2.046700 46 H 4.221814 4.646448 5.538019 2.604616 5.144907 47 H 3.518567 4.379057 6.626812 3.933538 5.938516 48 H 4.646173 3.474807 4.927615 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431036 6.391800 0.000000 9 N 9.085124 11.164489 7.616794 0.000000 10 C 1.321610 1.358164 5.711685 9.852636 0.000000 11 C 2.203357 1.322123 5.622920 11.242214 2.086688 12 C 2.430738 3.595059 3.343918 9.959342 3.466979 13 C 3.268108 4.342750 2.936113 9.932267 4.233657 14 C 4.599727 5.839198 2.466887 10.018996 5.691439 15 C 5.704697 6.833706 3.156096 10.326848 6.707643 16 C 4.712089 6.398672 1.304333 8.879888 5.969628 17 C 5.998748 8.002773 2.305024 7.760159 7.319203 18 C 5.209786 7.322961 1.376178 6.856057 6.514264 19 C 8.155780 10.294377 6.471121 1.163372 9.010060 20 C 5.577809 7.807451 2.454857 5.389419 6.800944 21 C 6.465020 8.721719 3.724422 4.831549 7.651678 22 C 7.178003 9.432651 4.867733 3.509080 8.254502 23 C 7.109514 9.313997 5.075017 2.592271 8.085150 24 C 6.310875 8.461172 4.238821 3.509214 7.280901 25 C 5.494653 7.669215 2.858274 4.832111 6.598577 26 C 3.955473 4.229451 4.394130 11.252565 4.539609 27 C 4.283743 4.257608 5.156637 11.401319 4.590568 28 C 5.347350 4.780152 6.511546 12.710148 5.399614 29 C 6.047938 5.251602 7.185709 13.808742 6.091101 30 C 5.820434 5.224370 6.662943 13.694752 6.051973 31 C 4.844088 4.732877 5.331292 12.482492 5.326521 32 H 2.100660 2.150703 6.337806 9.554275 1.081679 33 H 3.230893 2.150493 6.104612 12.184546 3.146808 34 H 3.245664 4.995446 1.870687 8.083821 4.361166 35 H 5.084544 6.084254 3.317759 10.924785 6.118693 36 H 6.862817 8.894420 3.349041 7.722188 8.172622 37 H 6.827109 9.044448 4.066048 5.637504 8.043355 38 H 7.998374 10.238895 5.828092 3.490270 9.046042 39 H 6.583281 8.611330 4.881047 3.490888 7.425875 40 H 5.112903 7.166155 2.511530 5.648129 6.184363 41 H 4.070519 4.330612 4.901799 10.585481 4.386847 42 H 6.984931 5.956896 8.262008 14.806540 6.898246 43 H 6.625592 5.913575 7.425714 14.613677 6.835806 44 H 3.262947 3.967113 4.052268 10.891594 4.125074 45 H 2.528178 4.201302 2.746050 9.134567 3.763259 46 H 5.591815 6.854558 2.958831 9.579603 6.576966 47 H 6.618227 7.837107 3.472624 10.541183 7.685543 48 H 6.028586 6.809861 4.157304 11.270449 6.879829 11 12 13 14 15 11 C 0.000000 12 C 2.515668 0.000000 13 C 3.325127 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811375 3.913724 2.553596 1.532998 0.000000 16 C 5.414189 2.953197 2.505704 1.501892 2.481009 17 C 7.163189 4.732709 4.781186 3.914677 4.691748 18 C 6.620815 4.331973 4.226438 3.661897 4.345059 19 C 10.283919 8.883720 8.850379 8.888765 9.227565 20 C 7.323146 5.299768 5.225425 4.916014 5.463379 21 C 8.297313 6.323712 6.461979 6.129587 6.763481 22 C 9.169045 7.399775 7.522655 7.323799 7.871664 23 C 9.172304 7.598246 7.554881 7.514457 7.902493 24 C 8.301153 6.773162 6.532752 6.569447 6.830697 25 C 7.334498 5.583021 5.284149 5.209677 5.523123 26 C 3.186986 2.502849 1.520204 2.534761 3.001300 27 C 3.558670 3.558899 2.529422 3.631762 3.688045 28 C 4.185988 4.691690 3.804272 4.784153 4.697493 29 C 4.493384 5.048925 4.347065 5.135735 5.137929 30 C 4.198655 4.366756 3.844404 4.425712 4.665960 31 C 3.550112 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454288 5.157425 6.596353 7.553061 33 H 1.080664 2.847371 3.527428 4.801005 5.821609 34 H 4.367831 2.664205 1.921353 2.471336 3.047986 35 H 4.861888 2.744815 2.170122 1.093028 2.158158 36 H 8.081411 5.685957 5.839995 4.953252 5.697583 37 H 8.536352 6.468937 6.753584 6.299211 7.052293 38 H 10.000327 8.254385 8.482541 8.257732 8.857436 39 H 8.558252 7.242837 6.880250 7.044923 7.164099 40 H 6.801248 5.117893 4.578749 4.582141 4.735618 41 H 3.866217 3.802880 2.723067 3.875148 3.838115 42 H 5.317325 6.094081 5.431388 6.189475 6.109225 43 H 4.861323 5.049465 4.694528 5.099567 5.379331 44 H 2.727163 1.090495 2.193535 2.810513 4.225316 45 H 3.309754 1.091108 2.181671 2.753606 4.188532 46 H 5.989639 4.211117 2.772594 2.166578 1.092407 47 H 6.772779 4.711350 3.507551 2.172200 1.092936 48 H 5.768924 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226048 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760037 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217350 5.715420 10.201495 6.704823 27 C 4.868682 7.214054 6.515480 10.418054 7.307862 28 C 6.128996 8.515351 7.874787 11.750001 8.692424 29 C 6.577151 8.977099 8.523773 12.808450 9.494578 30 C 5.864868 8.202113 7.933820 12.641160 9.044730 31 C 4.514116 6.830393 6.574637 11.406108 7.713063 32 H 6.760675 7.930236 7.035202 8.807423 7.110751 33 H 5.676590 7.563489 7.156861 11.195664 8.010049 34 H 2.411573 4.130465 3.107317 7.020440 3.705660 35 H 2.121070 4.272563 4.332322 9.781019 5.694211 36 H 3.491381 1.081063 2.215569 6.611673 2.942314 37 H 4.824475 2.746860 2.727994 4.584370 2.163250 38 H 6.862318 5.077538 4.648187 2.673236 3.408985 39 H 6.175241 5.882385 4.631241 2.673441 3.409786 40 H 3.767088 4.026930 2.681443 4.593204 2.153046 41 H 4.889043 7.109842 6.235671 9.645632 6.838939 42 H 7.644929 10.048614 9.603722 13.823508 10.567167 43 H 6.510232 8.766097 8.639195 13.541787 9.826113 44 H 3.358543 5.079310 4.952746 9.799778 6.063228 45 H 2.559666 3.873059 3.486731 8.044827 4.416085 46 H 2.756278 4.797538 4.168464 8.517334 5.049760 47 H 2.702842 4.532557 4.420772 9.432612 5.596548 48 H 3.435154 5.726778 5.396695 10.188785 6.502495 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967765 8.999359 8.948746 7.848944 6.649156 27 C 8.626421 9.519908 9.267741 8.056519 6.988386 28 C 10.012718 10.904183 10.626537 9.394497 8.353490 29 C 10.779943 11.772551 11.621583 10.443288 9.318874 30 C 10.267474 11.363475 11.376515 10.290886 9.073306 31 C 8.911977 10.034654 10.110561 9.076327 7.823782 32 H 7.870860 8.303497 8.027259 7.276847 6.788466 33 H 9.013819 9.972196 10.032667 9.142545 8.093449 34 H 5.029120 5.919990 5.767524 4.660861 3.470302 35 H 6.798029 8.064152 8.383624 7.524474 6.151316 36 H 2.940062 4.261568 5.278895 5.290532 4.290620 37 H 1.085424 2.135492 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173524 8.950673 8.566806 7.304538 6.340142 42 H 11.858492 12.838628 12.658134 11.460016 10.359170 43 H 11.003517 12.152401 12.248222 11.207615 9.956455 44 H 7.008779 8.164233 8.485005 7.726908 6.498083 45 H 5.334795 6.432250 6.740321 6.042837 4.862284 46 H 6.414290 7.393187 7.255123 6.088674 4.861377 47 H 6.810861 7.960167 8.092013 7.109742 5.797931 48 H 7.817833 8.910152 8.888500 7.764009 6.487893 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505331 5.409728 6.183913 6.968734 7.043673 33 H 3.030647 3.512051 3.879340 3.860331 3.416329 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048220 5.009260 5.062525 4.102168 36 H 7.271777 8.289729 9.586771 10.019103 9.199824 37 H 8.272281 9.073004 10.446422 11.099597 10.462165 38 H 9.974981 10.538960 11.924237 12.763904 12.310539 39 H 8.074729 8.095884 9.377882 10.519126 10.509566 40 H 5.839945 6.066688 7.409605 8.421500 8.264737 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084902 44 H 2.740052 3.978429 4.908928 4.961400 4.031807 45 H 3.453184 4.464928 5.683821 6.108722 5.414066 46 H 3.329984 3.685393 4.785845 5.490951 5.257436 47 H 4.009111 4.748888 5.679450 6.002241 5.433258 48 H 2.665061 3.207684 3.966849 4.283285 3.885555 31 32 33 34 35 31 C 0.000000 32 H 6.361015 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989114 4.939215 0.000000 35 H 2.822376 7.099865 4.712160 3.477651 0.000000 36 H 7.829598 8.735611 8.487397 5.170400 5.219458 37 H 9.082739 8.330960 9.187331 5.557964 6.815589 38 H 10.966907 9.052509 10.808178 6.942234 8.936794 39 H 9.373910 7.330024 9.424393 4.961392 8.060585 40 H 7.073550 6.440735 7.518497 2.702727 5.604246 41 H 3.371261 5.056091 4.098325 3.176402 4.531534 42 H 3.392062 7.725391 4.622334 6.934254 6.071687 43 H 2.137792 7.847900 3.938395 6.552723 4.573022 44 H 2.798016 5.163448 2.683101 3.642086 2.564059 45 H 4.096692 4.614382 3.792531 2.553044 3.056112 46 H 4.259933 7.311399 6.160061 2.614721 3.063811 47 H 4.433113 8.530623 6.745526 3.861263 2.517166 48 H 3.079325 7.764588 5.621790 3.716572 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324836 0.000000 38 H 4.726917 2.462429 0.000000 39 H 6.304295 4.964000 4.308053 0.000000 40 H 4.757459 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731403 9.990734 7.242105 5.376605 42 H 11.087237 12.184118 13.834471 11.493601 9.442161 43 H 9.715365 11.115029 13.068778 11.478046 9.187936 44 H 5.965143 7.011310 8.965135 8.253642 6.074885 45 H 4.771753 5.428810 7.244252 6.627685 4.575756 46 H 5.813790 6.860502 8.424266 6.308080 3.967241 47 H 5.432607 7.011639 8.900186 7.514969 5.116671 48 H 6.732033 8.111479 9.907130 8.017541 5.634214 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958047 4.510631 0.000000 45 H 4.539423 7.164357 6.068056 1.773115 0.000000 46 H 3.523761 6.454819 6.092443 4.758599 4.400916 47 H 4.916916 6.925439 6.014078 4.910577 4.845283 48 H 3.563206 5.188122 4.585721 4.419880 4.745973 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326837 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431641420 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887555312 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000015 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2009. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2105 1195. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2009. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2269 255. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000218 -0.000003025 -0.000001893 2 9 -0.000000428 -0.000001666 -0.000000964 3 9 0.000002185 0.000002578 0.000001233 4 8 0.000000635 0.000000757 0.000000258 5 7 -0.000002016 0.000000944 0.000000653 6 7 -0.000002107 0.000001382 0.000001293 7 7 -0.000002969 0.000002179 0.000001673 8 7 0.000000314 -0.000000867 -0.000000592 9 7 0.000000124 0.000002059 0.000001246 10 6 -0.000002742 0.000002192 0.000002123 11 6 -0.000002507 0.000001097 0.000001189 12 6 -0.000001478 -0.000000504 -0.000000061 13 6 0.000000214 -0.000000101 -0.000000198 14 6 0.000000740 -0.000001350 -0.000000920 15 6 0.000002320 -0.000001090 -0.000001053 16 6 0.000000383 -0.000001671 -0.000001124 17 6 -0.000000379 -0.000002492 -0.000001608 18 6 0.000000106 -0.000001413 -0.000000844 19 6 0.000000159 0.000001463 0.000000932 20 6 0.000000036 -0.000000643 -0.000000366 21 6 -0.000000680 -0.000000988 -0.000000629 22 6 -0.000000497 -0.000000388 -0.000000137 23 6 -0.000000037 0.000000809 0.000000496 24 6 0.000000774 0.000001138 0.000000594 25 6 0.000000775 0.000000410 0.000000175 26 6 0.000000455 0.000000172 0.000000032 27 6 0.000001240 0.000001234 0.000000534 28 6 0.000001326 0.000001539 0.000000889 29 6 0.000001159 0.000000827 0.000000258 30 6 0.000000494 -0.000000278 -0.000000265 31 6 0.000000023 -0.000000576 -0.000000273 32 1 -0.000002970 0.000003104 0.000002452 33 1 -0.000002263 0.000000668 0.000000877 34 1 0.000000593 0.000000365 0.000000315 35 1 0.000000328 -0.000001987 -0.000001347 36 1 -0.000000655 -0.000003139 -0.000001829 37 1 -0.000001299 -0.000001817 -0.000000947 38 1 -0.000001212 -0.000000607 -0.000000198 39 1 0.000001385 0.000001960 0.000001027 40 1 0.000001330 0.000000725 0.000000223 41 1 0.000001437 0.000001832 0.000000902 42 1 0.000001344 0.000001084 0.000000473 43 1 0.000000122 -0.000000870 -0.000000578 44 1 -0.000001862 -0.000001022 -0.000000418 45 1 -0.000001722 -0.000000575 -0.000000071 46 1 0.000002713 -0.000000456 -0.000000748 47 1 0.000002723 -0.000001989 -0.000001711 48 1 0.000002602 -0.000001003 -0.000001074 ------------------------------------------------------------------- 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 0.000000164 RMS 0.000000042 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= -6.82D-12 DEPred=-8.60D-12 R= 7.93D-01 Trust test= 7.93D-01 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 Eigenvalues --- 0.00234 0.00293 0.00340 0.00475 0.00698 Eigenvalues --- 0.00888 0.00969 0.01501 0.01611 0.01656 Eigenvalues --- 0.01812 0.01901 0.02048 0.02065 0.02125 Eigenvalues --- 0.02138 0.02159 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02294 0.02313 0.02441 Eigenvalues --- 0.02492 0.02607 0.03199 0.03552 0.04692 Eigenvalues --- 0.04816 0.04893 0.05285 0.05516 0.05567 Eigenvalues --- 0.05637 0.06070 0.06473 0.06741 0.07235 Eigenvalues --- 0.07360 0.08494 0.08533 0.09370 0.12816 Eigenvalues --- 0.15238 0.15714 0.15793 0.15914 0.15988 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16016 Eigenvalues --- 0.16034 0.16115 0.16163 0.17056 0.18633 Eigenvalues --- 0.19328 0.20640 0.21319 0.22017 0.22187 Eigenvalues --- 0.22752 0.22968 0.23451 0.23723 0.23986 Eigenvalues --- 0.24366 0.24718 0.24956 0.24973 0.25082 Eigenvalues --- 0.25185 0.25418 0.25819 0.25929 0.27648 Eigenvalues --- 0.28134 0.29597 0.29951 0.30214 0.30677 Eigenvalues --- 0.31970 0.33733 0.34396 0.34474 0.34592 Eigenvalues --- 0.34633 0.34865 0.34877 0.35015 0.35293 Eigenvalues --- 0.35365 0.35393 0.35418 0.35431 0.35458 Eigenvalues --- 0.35658 0.35916 0.36086 0.36708 0.37115 Eigenvalues --- 0.41025 0.41445 0.42301 0.42412 0.42906 Eigenvalues --- 0.43147 0.43879 0.45380 0.46287 0.46526 Eigenvalues --- 0.46846 0.47000 0.47167 0.47391 0.47834 Eigenvalues --- 0.48037 0.48450 0.49477 0.51947 0.52331 Eigenvalues --- 0.53319 0.54274 0.54881 0.56213 0.59502 Eigenvalues --- 0.63917 0.67639 1.25844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-2.66837107D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34235557D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 -0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 -0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 -0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 -0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 -0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09593 0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55339 0.00000 0.00000 0.00001 0.00001 -1.55338 D15 2.59039 0.00000 0.00000 0.00002 0.00002 2.59041 D16 0.54156 0.00000 0.00000 0.00002 0.00002 0.54158 D17 1.48098 0.00000 0.00000 0.00002 0.00002 1.48100 D18 -0.65842 0.00000 0.00000 0.00002 0.00002 -0.65840 D19 -2.70725 0.00000 0.00000 0.00002 0.00002 -2.70723 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00001 0.00001 0.94595 D31 3.06814 0.00000 0.00000 0.00001 0.00001 3.06815 D32 -1.10195 0.00000 0.00000 0.00001 0.00001 -1.10194 D33 3.06660 -0.00000 0.00000 0.00001 0.00001 3.06661 D34 -1.09438 0.00000 0.00000 0.00001 0.00001 -1.09437 D35 1.01871 -0.00000 0.00000 0.00001 0.00001 1.01872 D36 -1.11842 -0.00000 0.00000 0.00001 0.00001 -1.11841 D37 1.00379 0.00000 0.00000 0.00001 0.00001 1.00379 D38 3.11688 -0.00000 0.00000 0.00001 0.00001 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 -0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28468 D75 -0.29983 -0.00000 0.00000 -0.00002 -0.00002 -0.29985 D76 2.84391 -0.00000 0.00000 -0.00002 -0.00002 2.84389 D77 3.13309 0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 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=-9.251031D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995281 7.984996 6.707001 2 9 0 -2.013256 10.796951 2.824106 3 9 0 2.465010 9.474916 0.055343 4 8 0 1.049351 8.394185 4.508636 5 7 0 1.082626 11.161261 5.094712 6 7 0 2.109828 10.877153 5.921973 7 7 0 2.698281 12.493233 4.451688 8 7 0 -0.529509 7.361451 6.476906 9 7 0 3.814718 4.262526 11.911967 10 6 0 3.050877 11.702732 5.498300 11 6 0 1.451395 12.117214 4.223886 12 6 0 -0.144339 10.404384 5.144986 13 6 0 -0.083827 9.167760 4.205480 14 6 0 -1.387558 8.322382 4.373125 15 6 0 -1.376789 7.100103 3.447924 16 6 0 -1.519749 7.874606 5.800606 17 6 0 -2.201344 7.297040 8.062451 18 6 0 -0.888212 7.035641 7.764945 19 6 0 3.015735 4.734954 11.210631 20 6 0 0.111599 6.450095 8.664308 21 6 0 -0.089909 6.416699 10.052586 22 6 0 0.857143 5.851898 10.892022 23 6 0 2.034201 5.314797 10.349164 24 6 0 2.251413 5.349795 8.964340 25 6 0 1.294767 5.913913 8.134130 26 6 0 0.063576 9.644275 2.769434 27 6 0 1.204425 9.322829 2.034227 28 6 0 1.351662 9.799487 0.739534 29 6 0 0.395586 10.598722 0.128780 30 6 0 -0.747995 10.925730 0.851696 31 6 0 -0.893003 10.448032 2.145214 32 1 0 4.024823 11.739415 5.967461 33 1 0 0.788521 12.504031 3.463094 34 1 0 0.848974 7.941033 5.352921 35 1 0 -2.242248 8.957261 4.125855 36 1 0 -2.739488 7.104883 8.980152 37 1 0 -0.985580 6.851402 10.484967 38 1 0 0.697390 5.831420 11.965106 39 1 0 3.163160 4.933114 8.548625 40 1 0 1.454050 5.936096 7.061423 41 1 0 1.973109 8.705236 2.482058 42 1 0 0.544978 10.954417 -0.884947 43 1 0 -1.528243 11.547345 0.425291 44 1 0 -0.975347 11.056831 4.874952 45 1 0 -0.275454 10.079371 6.178279 46 1 0 -0.498773 6.482913 3.651684 47 1 0 -2.274100 6.495432 3.601926 48 1 0 -1.346553 7.413051 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893704 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621612 4.241520 4.796237 0.000000 5 N 5.414560 3.856534 5.490901 2.828658 0.000000 6 N 5.919712 5.157813 6.042331 3.047501 1.349156 7 N 7.604426 5.265452 5.337837 4.418643 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352929 9 N 9.344761 12.619557 13.021915 8.917801 10.076301 10 C 7.199899 5.798034 5.910346 3.991494 2.080886 11 C 6.558507 3.963116 5.038443 3.755485 1.344683 12 C 4.052308 3.005569 5.794574 2.422960 1.442510 13 C 4.016604 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900327 2.441730 3.831674 15 C 3.744882 3.802753 5.648784 2.947188 5.025300 16 C 1.735204 4.200381 7.172681 2.922229 4.251205 17 C 1.714895 6.302778 9.520073 4.939670 5.875724 18 C 2.541705 6.310711 8.753978 4.025337 5.294817 19 C 8.183995 11.505319 12.133054 7.885009 9.079582 20 C 3.979910 7.584071 9.423501 4.682785 5.989992 21 C 4.700392 8.668149 10.762211 5.995310 6.961769 22 C 6.075005 9.888580 11.538852 6.873701 7.864412 23 C 6.759512 10.151966 11.111028 6.675651 7.918075 24 C 6.290284 9.249940 9.820004 5.528703 7.079070 25 C 4.972987 7.936210 8.906010 4.399566 6.067762 26 C 5.254926 2.375896 3.627928 2.357817 2.957470 27 C 6.423562 3.626350 2.351210 2.647476 3.572287 28 C 7.602562 4.082040 1.346480 4.033906 4.571037 29 C 7.848729 3.620304 2.356024 4.946770 5.044696 30 C 6.926963 2.346885 3.614200 4.797123 4.627075 31 C 5.594285 1.355584 4.073177 3.684670 3.620959 32 H 7.995277 6.872214 6.520285 4.708733 3.122896 33 H 6.727687 3.342512 4.857872 4.248768 2.133473 34 H 4.075999 4.769018 5.747060 0.978935 3.239002 35 H 2.859139 2.265269 6.244622 3.361279 4.105007 36 H 2.450968 7.214962 10.599815 6.001004 6.794071 37 H 4.426846 8.678264 11.294532 6.499050 7.204666 38 H 6.776532 10.749976 12.579428 7.892438 8.703904 39 H 7.115614 9.692780 9.656667 5.724396 7.419431 40 H 4.911228 7.321542 7.913940 3.566890 5.595379 41 H 6.561539 4.514795 2.592937 2.248800 3.694723 42 H 8.887551 4.508484 2.599922 5.991654 6.007343 43 H 7.369018 2.559813 4.514188 5.767159 5.363692 44 H 4.107640 2.313172 6.129205 3.365007 2.072306 45 H 3.473243 3.845173 6.735418 2.717106 2.046701 46 H 4.221820 4.646447 5.538029 2.604614 5.144909 47 H 3.518579 4.379054 6.626820 3.933537 5.938517 48 H 4.646180 3.474806 4.927622 3.338423 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431051 6.391817 0.000000 9 N 9.085151 11.164530 7.616793 0.000000 10 C 1.321610 1.358165 5.711703 9.852677 0.000000 11 C 2.203357 1.322123 5.622931 11.242242 2.086688 12 C 2.430738 3.595058 3.343920 9.959346 3.466979 13 C 3.268102 4.342754 2.936114 9.932267 4.233655 14 C 4.599727 5.839200 2.466886 10.018994 5.691440 15 C 5.704694 6.833710 3.156092 10.326840 6.707642 16 C 4.712096 6.398677 1.304333 8.879887 5.969636 17 C 5.998755 8.002772 2.305024 7.760158 7.319209 18 C 5.209799 7.322972 1.376178 6.856057 6.514280 19 C 8.155807 10.294415 6.471120 1.163372 9.010100 20 C 5.577828 7.807471 2.454856 5.389419 6.800968 21 C 6.465018 8.721716 3.724419 4.831549 7.651680 22 C 7.178008 9.432656 4.867731 3.509080 8.254511 23 C 7.109539 9.314030 5.075016 2.592271 8.085186 24 C 6.310922 8.461231 4.238822 3.509214 7.280961 25 C 5.494699 7.669269 2.858276 4.832110 6.598633 26 C 3.955457 4.229446 4.394130 11.252564 4.539595 27 C 4.283718 4.257604 5.156639 11.401318 4.590547 28 C 5.347321 4.780140 6.511548 12.710147 5.399585 29 C 6.047912 5.251583 7.185710 13.808742 6.091072 30 C 5.820414 5.224349 6.662943 13.694752 6.051949 31 C 4.844073 4.732863 5.331291 12.482492 5.326504 32 H 2.100660 2.150703 6.337826 9.554327 1.081679 33 H 3.230893 2.150493 6.104621 12.184570 3.146808 34 H 3.245670 4.995466 1.870688 8.083820 4.361180 35 H 5.084544 6.084249 3.317759 10.924785 6.118691 36 H 6.862823 8.894416 3.349041 7.722186 8.172627 37 H 6.827089 9.044421 4.066043 5.637505 8.043335 38 H 7.998367 10.238885 5.828089 3.490270 9.046038 39 H 6.583344 8.611411 4.881049 3.490887 7.425956 40 H 5.112968 7.166231 2.511534 5.648129 6.184440 41 H 4.070494 4.330616 4.901802 10.585480 4.386830 42 H 6.984904 5.956874 8.262009 14.806540 6.898213 43 H 6.625574 5.913551 7.425714 14.613677 6.835781 44 H 3.262950 3.967109 4.052266 10.891597 4.125074 45 H 2.528185 4.201303 2.746054 9.134570 3.763263 46 H 5.591812 6.854569 2.958826 9.579593 6.576969 47 H 6.618227 7.837110 3.472621 10.541174 7.685544 48 H 6.028577 6.809861 4.157300 11.270440 6.879822 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325134 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953195 2.505703 1.501892 2.481009 17 C 7.163181 4.732700 4.781182 3.914677 4.691752 18 C 6.620819 4.331969 4.226436 3.661897 4.345059 19 C 10.283945 8.883724 8.850379 8.888763 9.227558 20 C 7.323158 5.299767 5.225424 4.916013 5.463376 21 C 8.297303 6.323696 6.461968 6.129584 6.763481 22 C 9.169043 7.399764 7.522647 7.323795 7.871662 23 C 9.172326 7.598249 7.554881 7.514455 7.902486 24 C 8.301198 6.773179 6.532760 6.569447 6.830687 25 C 7.334540 5.583040 5.284159 5.209678 5.523114 26 C 3.186989 2.502847 1.520204 2.534762 3.001302 27 C 3.558678 3.558897 2.529422 3.631764 3.688050 28 C 4.185990 4.691687 3.804271 4.784156 4.697499 29 C 4.493378 5.048922 4.347064 5.135737 5.137934 30 C 4.198644 4.366754 3.844404 4.425712 4.665963 31 C 3.550105 3.092093 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157421 6.596354 7.553059 33 H 1.080664 2.847369 3.527440 4.801007 5.821619 34 H 4.367850 2.664208 1.921353 2.471336 3.047983 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081400 5.685947 5.839991 4.953252 5.697589 37 H 8.536320 6.468907 6.753565 6.299205 7.052296 38 H 10.000311 8.254365 8.482528 8.257728 8.857436 39 H 8.558317 7.242865 6.880266 7.044925 7.164086 40 H 6.801312 5.117927 4.578770 4.582144 4.735604 41 H 3.866231 3.802877 2.723067 3.875151 3.838121 42 H 5.317317 6.094078 5.431388 6.189477 6.109230 43 H 4.861308 5.049463 4.694528 5.099567 5.379332 44 H 2.727156 1.090495 2.193534 2.810508 4.225312 45 H 3.309752 1.091109 2.181672 2.753610 4.188534 46 H 5.989651 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590448 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032128 2.500736 3.716767 1.403224 22 C 5.971891 4.410131 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451131 2.424764 25 C 4.148633 3.760448 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201495 6.704822 27 C 4.868684 7.214053 6.515480 10.418053 7.307862 28 C 6.128998 8.515351 7.874787 11.750000 8.692423 29 C 6.577152 8.977098 8.523773 12.808450 9.494578 30 C 5.864868 8.202109 7.933818 12.641159 9.044729 31 C 4.514114 6.830388 6.574634 11.406108 7.713062 32 H 6.760686 7.930249 7.035223 8.807472 7.110782 33 H 5.676588 7.563474 7.156861 11.195686 8.010056 34 H 2.411573 4.130463 3.107316 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824471 2.746864 2.727993 4.584371 2.163250 38 H 6.862316 5.077541 4.648186 2.673236 3.408985 39 H 6.175243 5.882382 4.631241 2.673440 3.409785 40 H 3.767089 4.026926 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645631 6.838940 42 H 7.644930 10.048612 9.603721 13.823508 10.567166 43 H 6.510230 8.766092 8.639192 13.541786 9.826111 44 H 3.358535 5.079295 4.952738 9.799780 6.063224 45 H 2.559667 3.873051 3.486729 8.044830 4.416084 46 H 2.756277 4.797542 4.168463 8.517324 5.049755 47 H 2.702843 4.532566 4.420773 9.432605 5.596546 48 H 3.435154 5.726782 5.396694 10.188777 6.502491 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967755 8.999350 8.948746 7.848952 6.649165 27 C 8.626411 9.519900 9.267741 8.056528 6.988396 28 C 10.012708 10.904173 10.626537 9.394506 8.353500 29 C 10.779933 11.772542 11.621582 10.443297 9.318884 30 C 10.267464 11.363467 11.376514 10.290894 9.073314 31 C 8.911967 10.034645 10.110560 9.076335 7.823790 32 H 7.870869 8.303514 8.027304 7.276916 6.788530 33 H 9.013804 9.972189 10.032685 9.142585 8.093487 34 H 5.029110 5.919982 5.767523 4.660869 3.470313 35 H 6.798027 8.064150 8.383623 7.524476 6.151318 36 H 2.940065 4.261569 5.278893 5.290527 4.290615 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150504 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173514 8.950665 8.566806 7.304548 6.340154 42 H 11.858482 12.838619 12.658133 11.460025 10.359180 43 H 11.003507 12.152392 12.248221 11.207622 9.956463 44 H 7.008760 8.164219 8.485006 7.726922 6.498097 45 H 5.334778 6.432237 6.740323 6.042854 4.862303 46 H 6.414289 7.393184 7.255115 6.088661 4.861365 47 H 6.810867 7.960170 8.092007 7.109728 5.797917 48 H 7.817831 8.910149 8.888493 7.763999 6.487885 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505313 5.409701 6.183876 6.968698 7.043644 33 H 3.030663 3.512077 3.879364 3.860344 3.416330 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102167 36 H 7.271774 8.289728 9.586770 10.019101 9.199821 37 H 8.272262 9.072986 10.446404 11.099579 10.462147 38 H 9.974967 10.538946 11.924223 12.763890 12.310525 39 H 8.074745 8.095901 9.377900 10.519143 10.509581 40 H 5.839964 6.066710 7.409626 8.421519 8.264754 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740052 3.978428 4.908927 4.961399 4.031807 45 H 3.453183 4.464926 5.683817 6.108720 5.414065 46 H 3.329987 3.685400 4.785853 5.490958 5.257440 47 H 4.009112 4.748893 5.679456 6.002246 5.433259 48 H 2.665062 3.207689 3.966855 4.283290 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360995 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989126 4.939236 0.000000 35 H 2.822375 7.099864 4.712153 3.477652 0.000000 36 H 7.829593 8.735622 8.487378 5.170398 5.219459 37 H 9.082720 8.330947 9.187294 5.557948 6.815583 38 H 10.966893 9.052512 10.808158 6.942222 8.936790 39 H 9.373924 7.330116 9.424454 4.961407 8.060589 40 H 7.073566 6.440818 7.518556 2.702752 5.604250 41 H 3.371261 5.056066 4.098356 3.176403 4.531536 42 H 3.392062 7.725351 4.622345 6.934255 6.071687 43 H 2.137792 7.847871 3.938387 6.552724 4.573020 44 H 2.798015 5.163449 2.683089 3.642087 2.564054 45 H 4.096693 4.614388 3.792526 2.553046 3.056117 46 H 4.259935 7.311400 6.160078 2.614717 3.063811 47 H 4.433113 8.530624 6.745531 3.861261 2.517165 48 H 3.079326 7.764578 5.621800 3.716568 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324848 0.000000 38 H 4.726922 2.462430 0.000000 39 H 6.304288 4.964000 4.308053 0.000000 40 H 4.757451 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731386 9.990720 7.242124 5.376630 42 H 11.087236 12.184100 13.834457 11.493617 9.442180 43 H 9.715361 11.115011 13.068764 11.478061 9.187951 44 H 5.965127 7.011277 8.965113 8.253667 6.074911 45 H 4.771743 5.428778 7.244231 6.627712 4.575790 46 H 5.813795 6.860504 8.424264 6.308063 3.967222 47 H 5.432617 7.011651 8.900193 7.514949 5.116647 48 H 6.732038 8.111480 9.907128 8.017528 5.634201 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958046 4.510631 0.000000 45 H 4.539419 7.164354 6.068056 1.773115 0.000000 46 H 3.523769 6.454827 6.092446 4.758595 4.400916 47 H 4.916922 6.925444 6.014079 4.910572 4.845287 48 H 3.563210 5.188128 4.585724 4.419877 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432152740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888066420 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000014 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1482. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2208 1092. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1482. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2427 95. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000252 -0.000003008 -0.000001857 2 9 -0.000000521 -0.000001612 -0.000000960 3 9 0.000002129 0.000002572 0.000001277 4 8 0.000000663 0.000000739 0.000000393 5 7 -0.000002055 0.000000648 0.000000868 6 7 -0.000002332 0.000001518 0.000001268 7 7 -0.000002742 0.000002224 0.000001843 8 7 0.000000407 -0.000000840 -0.000000699 9 7 0.000000190 0.000002024 0.000001313 10 6 -0.000002760 0.000002276 0.000001906 11 6 -0.000002425 0.000001018 0.000001107 12 6 -0.000001382 -0.000000299 0.000000016 13 6 0.000000012 -0.000000177 -0.000000133 14 6 0.000000796 -0.000001260 -0.000000981 15 6 0.000002274 -0.000001203 -0.000001149 16 6 0.000000457 -0.000001695 -0.000001046 17 6 -0.000000359 -0.000002551 -0.000001528 18 6 0.000000027 -0.000001361 -0.000000886 19 6 -0.000000101 0.000001608 0.000000714 20 6 0.000000033 -0.000000636 -0.000000481 21 6 -0.000000674 -0.000001058 -0.000000430 22 6 -0.000000587 -0.000000372 -0.000000136 23 6 0.000000235 0.000000680 0.000000511 24 6 0.000000807 0.000001139 0.000000744 25 6 0.000000834 0.000000445 0.000000148 26 6 0.000000529 0.000000125 0.000000005 27 6 0.000001135 0.000001213 0.000000634 28 6 0.000001445 0.000001561 0.000000702 29 6 0.000001117 0.000000803 0.000000328 30 6 0.000000410 -0.000000269 -0.000000198 31 6 0.000000175 -0.000000566 -0.000000435 32 1 -0.000003016 0.000003080 0.000002453 33 1 -0.000002322 0.000000693 0.000000780 34 1 0.000000555 0.000000472 0.000000165 35 1 0.000000362 -0.000002015 -0.000001319 36 1 -0.000000726 -0.000003115 -0.000001866 37 1 -0.000001304 -0.000001863 -0.000000947 38 1 -0.000001245 -0.000000623 -0.000000210 39 1 0.000001378 0.000002009 0.000001003 40 1 0.000001353 0.000000738 0.000000237 41 1 0.000001463 0.000001816 0.000000912 42 1 0.000001355 0.000001081 0.000000456 43 1 0.000000148 -0.000000873 -0.000000576 44 1 -0.000001840 -0.000001040 -0.000000307 45 1 -0.000001706 -0.000000642 -0.000000140 46 1 0.000002723 -0.000000451 -0.000000736 47 1 0.000002740 -0.000001955 -0.000001695 48 1 0.000002599 -0.000001002 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003115 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 0.000000040 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= 3.50D-11 DEPred=-9.25D-12 R=-3.79D+00 Trust test=-3.79D+00 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 Eigenvalues --- 0.00210 0.00281 0.00324 0.00441 0.00788 Eigenvalues --- 0.00887 0.00969 0.01498 0.01614 0.01657 Eigenvalues --- 0.01812 0.01901 0.02048 0.02065 0.02125 Eigenvalues --- 0.02138 0.02160 0.02171 0.02183 0.02194 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02243 0.02292 0.02315 0.02444 Eigenvalues --- 0.02492 0.02585 0.03205 0.03553 0.04690 Eigenvalues --- 0.04814 0.04888 0.05288 0.05530 0.05573 Eigenvalues --- 0.05638 0.06081 0.06441 0.06762 0.07285 Eigenvalues --- 0.07392 0.08489 0.08556 0.09378 0.12838 Eigenvalues --- 0.15341 0.15737 0.15817 0.15917 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16009 0.16018 Eigenvalues --- 0.16037 0.16110 0.16179 0.17122 0.18650 Eigenvalues --- 0.19418 0.20587 0.21378 0.22021 0.22154 Eigenvalues --- 0.22696 0.22969 0.23473 0.23714 0.23993 Eigenvalues --- 0.24357 0.24720 0.24949 0.24973 0.25081 Eigenvalues --- 0.25190 0.25398 0.25818 0.25931 0.27678 Eigenvalues --- 0.28253 0.29622 0.29979 0.30220 0.30690 Eigenvalues --- 0.31983 0.33735 0.34399 0.34471 0.34597 Eigenvalues --- 0.34623 0.34861 0.34885 0.35020 0.35295 Eigenvalues --- 0.35365 0.35393 0.35424 0.35432 0.35459 Eigenvalues --- 0.35657 0.35915 0.36097 0.36705 0.37099 Eigenvalues --- 0.40822 0.41426 0.42296 0.42575 0.42983 Eigenvalues --- 0.43078 0.44021 0.45379 0.46402 0.46581 Eigenvalues --- 0.46855 0.47045 0.47172 0.47455 0.47839 Eigenvalues --- 0.48046 0.48560 0.49449 0.51947 0.52444 Eigenvalues --- 0.53409 0.54317 0.54836 0.56214 0.59537 Eigenvalues --- 0.64110 0.67630 1.25794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-3.47170698D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09518713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 -0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 -0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 -0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 -0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11266 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 -0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 -0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 -0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 -0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00001 -0.00001 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 -0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09593 0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 -0.00002 -0.00002 -1.55340 D15 2.59041 -0.00000 0.00000 -0.00003 -0.00003 2.59038 D16 0.54158 -0.00000 0.00000 -0.00003 -0.00003 0.54155 D17 1.48100 -0.00000 0.00000 -0.00002 -0.00002 1.48098 D18 -0.65840 -0.00000 0.00000 -0.00003 -0.00003 -0.65843 D19 -2.70723 -0.00000 0.00000 -0.00003 -0.00003 -2.70726 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00001 0.00001 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00001 -0.00001 0.94593 D31 3.06815 -0.00000 0.00000 -0.00001 -0.00001 3.06814 D32 -1.10194 -0.00000 0.00000 -0.00001 -0.00001 -1.10195 D33 3.06661 -0.00000 0.00000 -0.00001 -0.00001 3.06660 D34 -1.09437 -0.00000 0.00000 -0.00001 -0.00001 -1.09438 D35 1.01872 -0.00000 0.00000 -0.00001 -0.00001 1.01871 D36 -1.11841 -0.00000 0.00000 -0.00001 -0.00001 -1.11842 D37 1.00379 -0.00000 0.00000 -0.00001 -0.00001 1.00379 D38 3.11689 0.00000 0.00000 -0.00001 -0.00001 3.11688 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00001 0.00001 -0.03433 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00001 0.00001 2.04067 D51 -1.06194 -0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00001 0.00001 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00002 0.00002 2.33834 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00002 0.00002 -1.81009 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00002 0.00002 0.27575 D68 -2.86785 -0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 -0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00003 0.00003 2.85480 D74 -0.28468 0.00000 0.00000 0.00003 0.00003 -0.28465 D75 -0.29985 0.00000 0.00000 0.00003 0.00003 -0.29982 D76 2.84389 0.00000 0.00000 0.00003 0.00003 2.84392 D77 3.13309 -0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02811 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03254 D103 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 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=-1.689711D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995288 7.984984 6.706997 2 9 0 -2.013256 10.796968 2.824110 3 9 0 2.464984 9.474892 0.055324 4 8 0 1.049347 8.394189 4.508631 5 7 0 1.082639 11.161251 5.094718 6 7 0 2.109822 10.877146 5.922004 7 7 0 2.698324 12.493191 4.451702 8 7 0 -0.529508 7.361462 6.476907 9 7 0 3.814728 4.262556 11.911973 10 6 0 3.050889 11.702705 5.498335 11 6 0 1.451438 12.117183 4.223881 12 6 0 -0.144335 10.404389 5.144984 13 6 0 -0.083831 9.167766 4.205476 14 6 0 -1.387562 8.322391 4.373126 15 6 0 -1.376801 7.100112 3.447922 16 6 0 -1.519751 7.874612 5.800606 17 6 0 -2.201349 7.297026 8.062445 18 6 0 -0.888213 7.035640 7.764943 19 6 0 3.015744 4.734978 11.210635 20 6 0 0.111600 6.450099 8.664307 21 6 0 -0.089930 6.416661 10.052581 22 6 0 0.857125 5.851866 10.892017 23 6 0 2.034208 5.314814 10.349166 24 6 0 2.251442 5.349855 8.964347 25 6 0 1.294793 5.913966 8.134135 26 6 0 0.063568 9.644278 2.769429 27 6 0 1.204410 9.322821 2.034216 28 6 0 1.351643 9.799474 0.739521 29 6 0 0.395569 10.598714 0.128770 30 6 0 -0.748005 10.925734 0.851693 31 6 0 -0.893008 10.448040 2.145212 32 1 0 4.024827 11.739384 5.967515 33 1 0 0.788584 12.503995 3.463069 34 1 0 0.848971 7.941041 5.352917 35 1 0 -2.242251 8.957273 4.125860 36 1 0 -2.739496 7.104861 8.980142 37 1 0 -0.985621 6.851323 10.484959 38 1 0 0.697353 5.831353 11.965098 39 1 0 3.163209 4.933213 8.548635 40 1 0 1.454094 5.936180 7.061432 41 1 0 1.973093 8.705224 2.482045 42 1 0 0.544957 10.954405 -0.884959 43 1 0 -1.528251 11.547353 0.425290 44 1 0 -0.975336 11.056846 4.874951 45 1 0 -0.275456 10.079375 6.178275 46 1 0 -0.498786 6.482921 3.651678 47 1 0 -2.274112 6.495444 3.601929 48 1 0 -1.346570 7.413062 2.401009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893715 0.000000 3 F 8.733794 5.428508 0.000000 4 O 4.621615 4.241520 4.796237 0.000000 5 N 5.414573 3.856544 5.490918 2.828646 0.000000 6 N 5.919709 5.157824 6.042384 3.047508 1.349156 7 N 7.604440 5.265474 5.337858 4.418618 2.190427 8 N 2.553779 5.229448 7.393937 2.726430 4.352914 9 N 9.344761 12.619556 13.021919 8.917802 10.076273 10 C 7.199900 5.798052 5.910398 3.991486 2.080886 11 C 6.558529 3.963134 5.038438 3.755455 1.344684 12 C 4.052325 3.005568 5.794580 2.422959 1.442509 13 C 4.016610 2.878394 4.880016 1.405139 2.474951 14 C 2.854046 2.985712 5.900321 2.441730 3.831673 15 C 3.744871 3.802756 5.648771 2.947191 5.025299 16 C 1.735204 4.200386 7.172676 2.922229 4.251201 17 C 1.714895 6.302787 9.520071 4.939675 5.875732 18 C 2.541705 6.310716 8.753976 4.025340 5.294811 19 C 8.183996 11.505319 12.133057 7.885011 9.079555 20 C 3.979910 7.584074 9.423501 4.682787 5.989978 21 C 4.700391 8.668164 10.762227 5.995328 6.961786 22 C 6.075004 9.888592 11.538867 6.873716 7.864420 23 C 6.759514 10.151967 11.111030 6.675653 7.918051 24 C 6.290286 9.249929 9.819991 5.528689 7.079015 25 C 4.972990 7.936199 8.905994 4.399549 6.067707 26 C 5.254931 2.375896 3.627928 2.357818 2.957479 27 C 6.423562 3.626350 2.351210 2.647476 3.572299 28 C 7.602562 4.082040 1.346480 4.033906 4.571055 29 C 7.848730 3.620304 2.356024 4.946770 5.044715 30 C 6.926967 2.346885 3.614200 4.797123 4.627093 31 C 5.594292 1.355584 4.073177 3.684670 3.620972 32 H 7.995271 6.872233 6.520356 4.708731 3.122896 33 H 6.727720 3.342532 4.857830 4.248729 2.133473 34 H 4.076001 4.769017 5.747059 0.978934 3.238985 35 H 2.859140 2.265274 6.244618 3.361279 4.105010 36 H 2.450966 7.214971 10.599814 6.001009 6.794081 37 H 4.426844 8.678292 11.294560 6.499079 7.204712 38 H 6.776529 10.749995 12.579453 7.892461 8.703929 39 H 7.115617 9.692760 9.656640 5.724369 7.419352 40 H 4.911234 7.321521 7.913907 3.566850 5.595293 41 H 6.561537 4.514795 2.592937 2.248800 3.694731 42 H 8.887552 4.508484 2.599922 5.991654 6.007364 43 H 7.369024 2.559814 4.514188 5.767159 5.363710 44 H 4.107668 2.313172 6.129208 3.365007 2.072308 45 H 3.473255 3.845168 6.735425 2.717107 2.046699 46 H 4.221811 4.646449 5.538013 2.604617 5.144905 47 H 3.518561 4.379059 6.626806 3.933538 5.938515 48 H 4.646170 3.474809 4.927608 3.338427 5.215941 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431028 6.391792 0.000000 9 N 9.085110 11.164468 7.616794 0.000000 10 C 1.321610 1.358164 5.711676 9.852615 0.000000 11 C 2.203357 1.322123 5.622913 11.242200 2.086688 12 C 2.430737 3.595059 3.343917 9.959339 3.466979 13 C 3.268112 4.342748 2.936113 9.932267 4.233659 14 C 4.599727 5.839197 2.466887 10.018997 5.691438 15 C 5.704700 6.833705 3.156098 10.326851 6.707644 16 C 4.712085 6.398670 1.304333 8.879888 5.969624 17 C 5.998745 8.002774 2.305024 7.760159 7.319199 18 C 5.209779 7.322955 1.376178 6.856057 6.514256 19 C 8.155766 10.294357 6.471121 1.163372 9.010040 20 C 5.577800 7.807441 2.454857 5.389419 6.800931 21 C 6.465021 8.721722 3.724423 4.831548 7.651677 22 C 7.178002 9.432649 4.867734 3.509079 8.254497 23 C 7.109501 9.313980 5.075017 2.592270 8.085131 24 C 6.310851 8.461141 4.238821 3.509214 7.280869 25 C 5.494629 7.669186 2.858273 4.832110 6.598546 26 C 3.955483 4.229455 4.394130 11.252566 4.539618 27 C 4.283759 4.257612 5.156636 11.401321 4.590583 28 C 5.347368 4.780162 6.511545 12.710151 5.399633 29 C 6.047954 5.251616 7.185708 13.808744 6.091121 30 C 5.820446 5.224383 6.662943 13.694753 6.051989 31 C 4.844097 4.732886 5.331292 12.482492 5.326532 32 H 2.100660 2.150703 6.337795 9.554249 1.081679 33 H 3.230893 2.150493 6.104607 12.184533 3.146807 34 H 3.245661 4.995435 1.870687 8.083822 4.361159 35 H 5.084544 6.084257 3.317759 10.924785 6.118694 36 H 6.862814 8.894423 3.349042 7.722188 8.172620 37 H 6.827120 9.044463 4.066051 5.637503 8.043366 38 H 7.998379 10.238901 5.828093 3.490269 9.046045 39 H 6.583248 8.611286 4.881046 3.490888 7.425831 40 H 5.112867 7.166114 2.511528 5.648129 6.184321 41 H 4.070535 4.330612 4.901799 10.585484 4.386860 42 H 6.984949 5.956912 8.262008 14.806542 6.898267 43 H 6.625603 5.913590 7.425714 14.613678 6.835821 44 H 3.262945 3.967116 4.052269 10.891592 4.125073 45 H 2.528174 4.201302 2.746047 9.134565 3.763256 46 H 5.591818 6.854553 2.958833 9.579608 6.576966 47 H 6.618228 7.837105 3.472626 10.541186 7.685543 48 H 6.028592 6.809862 4.157306 11.270454 6.879833 11 12 13 14 15 11 C 0.000000 12 C 2.515668 0.000000 13 C 3.325124 1.554211 0.000000 14 C 4.741587 2.544818 1.562844 0.000000 15 C 5.811372 3.913724 2.553596 1.532998 0.000000 16 C 5.414188 2.953198 2.505704 1.501892 2.481009 17 C 7.163193 4.732715 4.781188 3.914677 4.691745 18 C 6.620812 4.331975 4.226440 3.661898 4.345059 19 C 10.283906 8.883717 8.850379 8.888766 9.227568 20 C 7.323140 5.299768 5.225426 4.916014 5.463380 21 C 8.297319 6.323721 6.461985 6.129590 6.763480 22 C 9.169048 7.399782 7.522660 7.323801 7.871664 23 C 9.172292 7.598245 7.554882 7.514458 7.902496 24 C 8.301129 6.773152 6.532747 6.569447 6.830702 25 C 7.334475 5.583011 5.284144 5.209676 5.523129 26 C 3.186985 2.502850 1.520204 2.534760 3.001299 27 C 3.558667 3.558902 2.529422 3.631760 3.688041 28 C 4.185989 4.691693 3.804272 4.784152 4.697488 29 C 4.493389 5.048927 4.347065 5.135734 5.137926 30 C 4.198661 4.366757 3.844404 4.425711 4.665959 31 C 3.550117 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454288 5.157428 6.596353 7.553064 33 H 1.080664 2.847371 3.527421 4.801003 5.821604 34 H 4.367820 2.664203 1.921352 2.471336 3.047988 35 H 4.861890 2.744815 2.170121 1.093028 2.158159 36 H 8.081418 5.685964 5.839997 4.953252 5.697580 37 H 8.536371 6.468954 6.753594 6.299214 7.052291 38 H 10.000337 8.254396 8.482549 8.257735 8.857435 39 H 8.558217 7.242821 6.880242 7.044922 7.164106 40 H 6.801213 5.117874 4.578738 4.582139 4.735627 41 H 3.866210 3.802882 2.723067 3.875146 3.838111 42 H 5.317331 6.094083 5.431388 6.189474 6.109221 43 H 4.861332 5.049466 4.694528 5.099567 5.379330 44 H 2.727166 1.090495 2.193536 2.810516 4.225319 45 H 3.309755 1.091108 2.181671 2.753605 4.188531 46 H 5.989633 4.211118 2.772594 2.166578 1.092407 47 H 6.772777 4.711351 3.507551 2.172200 1.092936 48 H 5.768922 4.233533 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716917 3.032124 2.500737 3.716766 1.403224 22 C 5.971893 4.410128 3.771753 2.451243 2.424125 23 C 6.314474 5.205593 4.263801 1.428898 2.797149 24 C 5.532228 4.942899 3.760037 2.451130 2.424765 25 C 4.148632 3.760453 2.481929 3.717060 1.403020 26 C 3.850539 6.217351 5.715421 10.201496 6.704824 27 C 4.868681 7.214054 6.515481 10.418056 7.307863 28 C 6.128995 8.515352 7.874788 11.750003 8.692424 29 C 6.577150 8.977100 8.523774 12.808452 9.494579 30 C 5.864868 8.202114 7.933820 12.641160 9.044731 31 C 4.514116 6.830394 6.574638 11.406108 7.713064 32 H 6.760670 7.930230 7.035191 8.807397 7.110735 33 H 5.676590 7.563497 7.156862 11.195652 8.010046 34 H 2.411572 4.130466 3.107318 7.020442 3.705661 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215570 6.611674 2.942315 37 H 4.824477 2.746857 2.727994 4.584369 2.163250 38 H 6.862319 5.077536 4.648187 2.673236 3.408985 39 H 6.175241 5.882387 4.631241 2.673441 3.409786 40 H 3.767088 4.026933 2.681444 4.593204 2.153046 41 H 4.889041 7.109842 6.235671 9.645634 6.838940 42 H 7.644928 10.048614 9.603722 13.823510 10.567168 43 H 6.510232 8.766098 8.639196 13.541787 9.826113 44 H 3.358547 5.079318 4.952750 9.799776 6.063230 45 H 2.559665 3.873064 3.486733 8.044825 4.416085 46 H 2.756278 4.797536 4.168465 8.517338 5.049762 47 H 2.702841 4.532552 4.420770 9.432615 5.596548 48 H 3.435154 5.726776 5.396695 10.188789 6.502496 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967771 8.999364 8.948747 7.848940 6.649151 27 C 8.626428 9.519915 9.267743 8.056515 6.988381 28 C 10.012724 10.904189 10.626539 9.394493 8.353485 29 C 10.779949 11.772557 11.621584 10.443285 9.318870 30 C 10.267480 11.363481 11.376516 10.290882 9.073302 31 C 8.911983 10.034659 10.110562 9.076324 7.823778 32 H 7.870855 8.303488 8.027236 7.276810 6.788433 33 H 9.013828 9.972201 10.032658 9.142523 8.093429 34 H 5.029126 5.919996 5.767526 4.660858 3.470297 35 H 6.798031 8.064154 8.383624 7.524473 6.151315 36 H 2.940059 4.261566 5.278896 5.290535 4.290623 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395853 2.144907 1.084694 41 H 8.173531 8.950680 8.566808 7.304534 6.340137 42 H 11.858498 12.838633 12.658135 11.460012 10.359166 43 H 11.003523 12.152406 12.248223 11.207611 9.956451 44 H 7.008789 8.164240 8.485005 7.726901 6.498075 45 H 5.334805 6.432257 6.740320 6.042828 4.862273 46 H 6.414290 7.393189 7.255127 6.088681 4.861384 47 H 6.810857 7.960165 8.092016 7.109750 5.797939 48 H 7.817833 8.910153 8.888504 7.764014 6.487898 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397743 1.386510 32 H 5.505342 5.409747 6.183937 6.968758 7.043691 33 H 3.030638 3.512036 3.879327 3.860324 3.416328 34 H 3.192535 3.612399 4.998987 5.878819 5.632028 35 H 2.762007 4.048218 5.009258 5.062524 4.102168 36 H 7.271779 8.289730 9.586772 10.019103 9.199826 37 H 8.272291 9.073014 10.446433 11.099607 10.462175 38 H 9.974989 10.538969 11.924247 12.763913 12.310547 39 H 8.074721 8.095876 9.377874 10.519119 10.509559 40 H 5.839935 6.066677 7.409595 8.421490 8.264729 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383432 2.165392 1.084902 44 H 2.740053 3.978430 4.908930 4.961401 4.031808 45 H 3.453184 4.464930 5.683823 6.108724 5.414066 46 H 3.329983 3.685389 4.785840 5.490947 5.257434 47 H 4.009110 4.748885 5.679445 6.002238 5.433256 48 H 2.665060 3.207680 3.966845 4.283281 3.885553 31 32 33 34 35 31 C 0.000000 32 H 6.361027 0.000000 33 H 2.965037 4.162949 0.000000 34 H 4.428195 4.989108 4.939202 0.000000 35 H 2.822376 7.099866 4.712164 3.477650 0.000000 36 H 7.829600 8.735605 8.487408 5.170402 5.219458 37 H 9.082749 8.330968 9.187352 5.557974 6.815592 38 H 10.966914 9.052508 10.808190 6.942241 8.936795 39 H 9.373902 7.329975 9.424360 4.961385 8.060583 40 H 7.073541 6.440690 7.518464 2.702714 5.604244 41 H 3.371261 5.056109 4.098308 3.176402 4.531532 42 H 3.392062 7.725418 4.622329 6.934254 6.071686 43 H 2.137792 7.847917 3.938399 6.552723 4.573022 44 H 2.798016 5.163447 2.683107 3.642086 2.564063 45 H 4.096692 4.614378 3.792534 2.553043 3.056110 46 H 4.259932 7.311400 6.160051 2.614723 3.063811 47 H 4.433113 8.530624 6.745523 3.861264 2.517166 48 H 3.079325 7.764594 5.621783 3.716574 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324830 0.000000 38 H 4.726915 2.462428 0.000000 39 H 6.304298 4.963999 4.308053 0.000000 40 H 4.757464 4.302352 4.962821 2.477658 0.000000 41 H 8.185043 8.731413 9.990743 7.242097 5.376593 42 H 11.087237 12.184128 13.834480 11.493593 9.442152 43 H 9.715367 11.115039 13.068785 11.478039 9.187928 44 H 5.965152 7.011328 8.965147 8.253629 6.074870 45 H 4.771759 5.428828 7.244264 6.627670 4.575737 46 H 5.813787 6.860500 8.424266 6.308089 3.967252 47 H 5.432601 7.011631 8.900181 7.514980 5.116684 48 H 6.732030 8.111479 9.907130 8.017547 5.634221 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466470 5.958048 4.510631 0.000000 45 H 4.539426 7.164358 6.068055 1.773115 0.000000 46 H 3.523756 6.454815 6.092442 4.758601 4.400915 47 H 4.916912 6.925435 6.014078 4.910580 4.845281 48 H 3.563202 5.188118 4.585720 4.419882 4.745972 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326837 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8430879239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7886793302 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000023 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1277 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3093 1478. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000176 -0.000003062 -0.000001860 2 9 -0.000000377 -0.000001685 -0.000000978 3 9 0.000002246 0.000002574 0.000001190 4 8 0.000000667 0.000000748 0.000000132 5 7 -0.000002258 0.000000995 0.000000618 6 7 -0.000001895 0.000001386 0.000001301 7 7 -0.000002905 0.000002086 0.000001755 8 7 0.000000265 -0.000000832 -0.000000643 9 7 0.000000044 0.000002107 0.000001166 10 6 -0.000002711 0.000002257 0.000002096 11 6 -0.000002455 0.000001111 0.000001266 12 6 -0.000001535 -0.000000675 -0.000000131 13 6 0.000000273 -0.000000006 -0.000000241 14 6 0.000000726 -0.000001391 -0.000000874 15 6 0.000002340 -0.000000993 -0.000000962 16 6 0.000000372 -0.000001713 -0.000001186 17 6 -0.000000482 -0.000002431 -0.000001679 18 6 0.000000116 -0.000001458 -0.000000737 19 6 0.000000422 0.000001313 0.000001163 20 6 0.000000053 -0.000000653 -0.000000278 21 6 -0.000000746 -0.000000931 -0.000000760 22 6 -0.000000498 -0.000000387 -0.000000138 23 6 -0.000000157 0.000000858 0.000000512 24 6 0.000000772 0.000001150 0.000000459 25 6 0.000000740 0.000000414 0.000000146 26 6 0.000000414 0.000000170 0.000000078 27 6 0.000001341 0.000001231 0.000000458 28 6 0.000001182 0.000001550 0.000001034 29 6 0.000001203 0.000000833 0.000000214 30 6 0.000000571 -0.000000297 -0.000000303 31 6 -0.000000106 -0.000000544 -0.000000205 32 1 -0.000003006 0.000003115 0.000002421 33 1 -0.000002305 0.000000692 0.000000851 34 1 0.000000631 0.000000275 0.000000439 35 1 0.000000304 -0.000001962 -0.000001361 36 1 -0.000000591 -0.000003147 -0.000001829 37 1 -0.000001280 -0.000001808 -0.000000954 38 1 -0.000001201 -0.000000604 -0.000000168 39 1 0.000001399 0.000001937 0.000001037 40 1 0.000001315 0.000000728 0.000000212 41 1 0.000001428 0.000001834 0.000000904 42 1 0.000001332 0.000001083 0.000000493 43 1 0.000000107 -0.000000871 -0.000000575 44 1 -0.000001888 -0.000000987 -0.000000496 45 1 -0.000001721 -0.000000528 -0.000000025 46 1 0.000002714 -0.000000462 -0.000000754 47 1 0.000002709 -0.000002019 -0.000001723 48 1 0.000002605 -0.000001003 -0.000001086 ------------------------------------------------------------------- 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 0.000000341 RMS 0.000000073 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= 3.64D-12 DEPred=-1.69D-11 R=-2.15D-01 Trust test=-2.15D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 Eigenvalues --- 0.00235 0.00294 0.00337 0.00476 0.00695 Eigenvalues --- 0.00896 0.00973 0.01494 0.01615 0.01656 Eigenvalues --- 0.01812 0.01901 0.02047 0.02065 0.02125 Eigenvalues --- 0.02138 0.02159 0.02170 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02233 Eigenvalues --- 0.02239 0.02242 0.02292 0.02315 0.02440 Eigenvalues --- 0.02492 0.02603 0.03205 0.03551 0.04692 Eigenvalues --- 0.04819 0.04901 0.05281 0.05519 0.05563 Eigenvalues --- 0.05638 0.06075 0.06484 0.06729 0.07236 Eigenvalues --- 0.07373 0.08524 0.08555 0.09365 0.12808 Eigenvalues --- 0.15052 0.15720 0.15797 0.15913 0.15988 Eigenvalues --- 0.15999 0.16002 0.16004 0.16009 0.16017 Eigenvalues --- 0.16034 0.16115 0.16168 0.16985 0.18634 Eigenvalues --- 0.19328 0.20600 0.21255 0.22016 0.22190 Eigenvalues --- 0.22768 0.22972 0.23449 0.23712 0.23988 Eigenvalues --- 0.24386 0.24724 0.24948 0.24972 0.25083 Eigenvalues --- 0.25188 0.25421 0.25820 0.25915 0.27747 Eigenvalues --- 0.28143 0.29592 0.29934 0.30253 0.30697 Eigenvalues --- 0.31984 0.33737 0.34396 0.34469 0.34591 Eigenvalues --- 0.34637 0.34857 0.34888 0.35004 0.35294 Eigenvalues --- 0.35365 0.35393 0.35417 0.35431 0.35456 Eigenvalues --- 0.35657 0.35918 0.36092 0.36703 0.37061 Eigenvalues --- 0.40939 0.41416 0.42305 0.42663 0.42891 Eigenvalues --- 0.43083 0.44094 0.45380 0.46330 0.46525 Eigenvalues --- 0.46853 0.46985 0.47203 0.47403 0.47838 Eigenvalues --- 0.48033 0.48614 0.49443 0.51969 0.52509 Eigenvalues --- 0.53387 0.54354 0.54901 0.56213 0.59480 Eigenvalues --- 0.63932 0.67466 1.25814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-8.01660689D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35364602D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 -0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11266 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 -0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89004 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 -0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 -0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 -0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 -0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00001 0.00001 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06149 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09593 D14 -1.55340 0.00000 0.00000 0.00002 0.00002 -1.55337 D15 2.59038 0.00000 0.00000 0.00003 0.00003 2.59041 D16 0.54155 0.00000 0.00000 0.00003 0.00003 0.54158 D17 1.48098 0.00000 0.00000 0.00002 0.00002 1.48100 D18 -0.65843 0.00000 0.00000 0.00003 0.00003 -0.65840 D19 -2.70726 0.00000 0.00000 0.00003 0.00003 -2.70723 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00001 -0.00001 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94593 0.00000 0.00000 0.00001 0.00001 0.94595 D31 3.06814 0.00000 0.00000 0.00001 0.00001 3.06815 D32 -1.10195 0.00000 0.00000 0.00001 0.00001 -1.10194 D33 3.06660 -0.00000 0.00000 0.00001 0.00001 3.06661 D34 -1.09438 0.00000 0.00000 0.00001 0.00001 -1.09437 D35 1.01871 -0.00000 0.00000 0.00001 0.00001 1.01872 D36 -1.11842 -0.00000 0.00000 0.00001 0.00001 -1.11841 D37 1.00379 0.00000 0.00000 0.00001 0.00001 1.00379 D38 3.11688 -0.00000 0.00000 0.00001 0.00001 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03433 -0.00000 0.00000 -0.00001 -0.00001 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00001 -0.00001 2.04067 D51 -1.06194 0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00001 -0.00001 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 0.00000 0.00000 1.00608 D55 3.10251 0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 -0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 -0.00000 0.00000 0.00000 0.00000 3.07742 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33834 -0.00000 0.00000 -0.00002 -0.00002 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81009 -0.00000 0.00000 -0.00002 -0.00002 -1.81011 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27575 -0.00000 0.00000 -0.00002 -0.00002 0.27573 D68 -2.86784 0.00000 0.00000 -0.00001 -0.00001 -2.86784 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85480 -0.00000 0.00000 -0.00003 -0.00003 2.85477 D74 -0.28465 -0.00000 0.00000 -0.00003 -0.00003 -0.28468 D75 -0.29982 -0.00000 0.00000 -0.00004 -0.00004 -0.29985 D76 2.84392 -0.00000 0.00000 -0.00004 -0.00004 2.84388 D77 3.13310 0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02811 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.682189D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995282 7.984995 6.707001 2 9 0 -2.013256 10.796951 2.824106 3 9 0 2.465011 9.474917 0.055344 4 8 0 1.049351 8.394184 4.508636 5 7 0 1.082625 11.161261 5.094712 6 7 0 2.109828 10.877152 5.921972 7 7 0 2.698281 12.493233 4.451689 8 7 0 -0.529509 7.361451 6.476905 9 7 0 3.814719 4.262528 11.911967 10 6 0 3.050876 11.702731 5.498300 11 6 0 1.451394 12.117214 4.223887 12 6 0 -0.144340 10.404383 5.144986 13 6 0 -0.083827 9.167760 4.205479 14 6 0 -1.387558 8.322381 4.373125 15 6 0 -1.376789 7.100102 3.447923 16 6 0 -1.519749 7.874605 5.800606 17 6 0 -2.201344 7.297039 8.062450 18 6 0 -0.888212 7.035640 7.764944 19 6 0 3.015735 4.734956 11.210631 20 6 0 0.111599 6.450095 8.664308 21 6 0 -0.089907 6.416703 10.052586 22 6 0 0.857146 5.851903 10.892022 23 6 0 2.034201 5.314798 10.349164 24 6 0 2.251411 5.349792 8.964340 25 6 0 1.294765 5.913909 8.134129 26 6 0 0.063576 9.644275 2.769434 27 6 0 1.204425 9.322830 2.034227 28 6 0 1.351663 9.799488 0.739535 29 6 0 0.395587 10.598723 0.128780 30 6 0 -0.747994 10.925731 0.851697 31 6 0 -0.893003 10.448033 2.145214 32 1 0 4.024823 11.739414 5.967461 33 1 0 0.788520 12.504032 3.463095 34 1 0 0.848974 7.941032 5.352921 35 1 0 -2.242248 8.957260 4.125854 36 1 0 -2.739488 7.104882 8.980151 37 1 0 -0.985576 6.851409 10.484967 38 1 0 0.697393 5.831427 11.965107 39 1 0 3.163157 4.933108 8.548624 40 1 0 1.454046 5.936090 7.061423 41 1 0 1.973109 8.705237 2.482059 42 1 0 0.544979 10.954419 -0.884946 43 1 0 -1.528242 11.547346 0.425291 44 1 0 -0.975348 11.056830 4.874952 45 1 0 -0.275455 10.079371 6.178279 46 1 0 -0.498773 6.482912 3.651684 47 1 0 -2.274100 6.495431 3.601925 48 1 0 -1.346552 7.413051 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893704 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621612 4.241520 4.796237 0.000000 5 N 5.414560 3.856534 5.490900 2.828658 0.000000 6 N 5.919712 5.157813 6.042330 3.047500 1.349156 7 N 7.604426 5.265452 5.337837 4.418644 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352929 9 N 9.344760 12.619556 13.021914 8.917800 10.076299 10 C 7.199900 5.798034 5.910344 3.991494 2.080886 11 C 6.558507 3.963115 5.038443 3.755486 1.344683 12 C 4.052308 3.005569 5.794573 2.422960 1.442510 13 C 4.016605 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900328 2.441730 3.831675 15 C 3.744882 3.802753 5.648785 2.947188 5.025300 16 C 1.735204 4.200381 7.172681 2.922229 4.251205 17 C 1.714895 6.302778 9.520073 4.939670 5.875724 18 C 2.541705 6.310710 8.753978 4.025337 5.294817 19 C 8.183995 11.505318 12.133053 7.885009 9.079580 20 C 3.979910 7.584071 9.423501 4.682784 5.989991 21 C 4.700392 8.668147 10.762209 5.995309 6.961765 22 C 6.075005 9.888578 11.538850 6.873700 7.864408 23 C 6.759512 10.151966 11.111027 6.675651 7.918073 24 C 6.290283 9.249941 9.820005 5.528704 7.079071 25 C 4.972987 7.936211 8.906011 4.399567 6.067764 26 C 5.254926 2.375896 3.627928 2.357817 2.957470 27 C 6.423562 3.626350 2.351210 2.647476 3.572287 28 C 7.602563 4.082040 1.346480 4.033906 4.571036 29 C 7.848729 3.620304 2.356024 4.946770 5.044695 30 C 6.926963 2.346885 3.614200 4.797123 4.627075 31 C 5.594286 1.355584 4.073177 3.684670 3.620958 32 H 7.995277 6.872214 6.520283 4.708733 3.122896 33 H 6.727687 3.342512 4.857873 4.248769 2.133473 34 H 4.075999 4.769018 5.747060 0.978935 3.239002 35 H 2.859139 2.265270 6.244623 3.361279 4.105007 36 H 2.450968 7.214962 10.599815 6.001004 6.794071 37 H 4.426846 8.678262 11.294530 6.499048 7.204660 38 H 6.776532 10.749974 12.579426 7.892436 8.703898 39 H 7.115614 9.692782 9.656669 5.724398 7.419434 40 H 4.911227 7.321544 7.913943 3.566893 5.595383 41 H 6.561539 4.514795 2.592937 2.248800 3.694722 42 H 8.887552 4.508484 2.599922 5.991654 6.007342 43 H 7.369018 2.559813 4.514188 5.767159 5.363691 44 H 4.107640 2.313171 6.129204 3.365007 2.072306 45 H 3.473243 3.845173 6.735418 2.717107 2.046701 46 H 4.221820 4.646447 5.538030 2.604614 5.144910 47 H 3.518579 4.379054 6.626820 3.933537 5.938517 48 H 4.646180 3.474807 4.927622 3.338422 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431050 6.391816 0.000000 9 N 9.085149 11.164528 7.616793 0.000000 10 C 1.321610 1.358165 5.711703 9.852675 0.000000 11 C 2.203357 1.322123 5.622931 11.242240 2.086688 12 C 2.430739 3.595059 3.343920 9.959345 3.466979 13 C 3.268102 4.342754 2.936113 9.932266 4.233655 14 C 4.599727 5.839200 2.466886 10.018993 5.691440 15 C 5.704693 6.833711 3.156093 10.326840 6.707642 16 C 4.712096 6.398677 1.304333 8.879887 5.969636 17 C 5.998755 8.002772 2.305024 7.760158 7.319209 18 C 5.209799 7.322971 1.376178 6.856056 6.514279 19 C 8.155805 10.294413 6.471120 1.163372 9.010098 20 C 5.577827 7.807470 2.454856 5.389418 6.800967 21 C 6.465014 8.721711 3.724418 4.831549 7.651675 22 C 7.178003 9.432652 4.867730 3.509080 8.254507 23 C 7.109537 9.314029 5.075015 2.592271 8.085184 24 C 6.310923 8.461232 4.238823 3.509214 7.280962 25 C 5.494701 7.669271 2.858276 4.832110 6.598635 26 C 3.955456 4.229446 4.394130 11.252563 4.539595 27 C 4.283717 4.257603 5.156639 11.401317 4.590546 28 C 5.347320 4.780139 6.511548 12.710146 5.399584 29 C 6.047910 5.251582 7.185710 13.808741 6.091071 30 C 5.820413 5.224349 6.662943 13.694751 6.051948 31 C 4.844072 4.732863 5.331291 12.482491 5.326503 32 H 2.100660 2.150703 6.337826 9.554325 1.081679 33 H 3.230893 2.150493 6.104621 12.184568 3.146808 34 H 3.245669 4.995466 1.870688 8.083819 4.361180 35 H 5.084544 6.084250 3.317759 10.924784 6.118691 36 H 6.862824 8.894415 3.349041 7.722185 8.172627 37 H 6.827082 9.044414 4.066042 5.637505 8.043328 38 H 7.998361 10.238879 5.828088 3.490270 9.046031 39 H 6.583347 8.611415 4.881050 3.490886 7.425960 40 H 5.112973 7.166237 2.511534 5.648129 6.184446 41 H 4.070493 4.330616 4.901802 10.585479 4.386829 42 H 6.984902 5.956873 8.262009 14.806538 6.898212 43 H 6.625573 5.913550 7.425714 14.613676 6.835780 44 H 3.262950 3.967109 4.052265 10.891595 4.125074 45 H 2.528186 4.201303 2.746054 9.134569 3.763263 46 H 5.591811 6.854569 2.958826 9.579593 6.576969 47 H 6.618226 7.837110 3.472622 10.541175 7.685544 48 H 6.028576 6.809861 4.157301 11.270440 6.879821 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953195 2.505703 1.501892 2.481009 17 C 7.163180 4.732700 4.781182 3.914677 4.691752 18 C 6.620818 4.331969 4.226436 3.661897 4.345059 19 C 10.283944 8.883723 8.850378 8.888763 9.227558 20 C 7.323157 5.299766 5.225423 4.916013 5.463377 21 C 8.297299 6.323693 6.461966 6.129583 6.763481 22 C 9.169039 7.399761 7.522645 7.323795 7.871663 23 C 9.172325 7.598248 7.554880 7.514455 7.902486 24 C 8.301200 6.773180 6.532761 6.569447 6.830686 25 C 7.334543 5.583041 5.284160 5.209678 5.523114 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558678 3.558896 2.529422 3.631765 3.688051 28 C 4.185990 4.691686 3.804271 4.784156 4.697499 29 C 4.493378 5.048922 4.347064 5.135738 5.137935 30 C 4.198644 4.366754 3.844404 4.425713 4.665963 31 C 3.550105 3.092092 2.557060 3.118745 3.624878 32 H 3.131345 4.454289 5.157421 6.596354 7.553059 33 H 1.080664 2.847369 3.527440 4.801008 5.821619 34 H 4.367851 2.664208 1.921353 2.471336 3.047983 35 H 4.861883 2.744816 2.170123 1.093028 2.158158 36 H 8.081399 5.685947 5.839991 4.953252 5.697589 37 H 8.536314 6.468902 6.753562 6.299204 7.052297 38 H 10.000305 8.254361 8.482525 8.257727 8.857437 39 H 8.558321 7.242868 6.880268 7.044925 7.164086 40 H 6.801317 5.117930 4.578772 4.582144 4.735603 41 H 3.866231 3.802877 2.723067 3.875151 3.838121 42 H 5.317317 6.094078 5.431388 6.189477 6.109231 43 H 4.861308 5.049463 4.694528 5.099567 5.379333 44 H 2.727155 1.090495 2.193533 2.810509 4.225312 45 H 3.309752 1.091109 2.181672 2.753610 4.188534 46 H 5.989652 4.211117 2.772594 2.166578 1.092407 47 H 6.772783 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233531 2.815952 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726344 6.610086 5.692690 0.000000 20 C 3.590448 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032128 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451130 2.424764 25 C 4.148633 3.760448 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201494 6.704822 27 C 4.868684 7.214053 6.515480 10.418053 7.307862 28 C 6.128998 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977098 8.523773 12.808449 9.494577 30 C 5.864868 8.202110 7.933818 12.641159 9.044729 31 C 4.514114 6.830388 6.574634 11.406107 7.713062 32 H 6.760686 7.930248 7.035222 8.807470 7.110781 33 H 5.676588 7.563474 7.156860 11.195684 8.010056 34 H 2.411573 4.130463 3.107316 7.020439 3.705658 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215568 6.611670 2.942312 37 H 4.824471 2.746865 2.727993 4.584371 2.163249 38 H 6.862315 5.077541 4.648186 2.673236 3.408984 39 H 6.175243 5.882381 4.631240 2.673440 3.409785 40 H 3.767089 4.026925 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645630 6.838939 42 H 7.644930 10.048613 9.603721 13.823507 10.567166 43 H 6.510231 8.766093 8.639192 13.541786 9.826111 44 H 3.358535 5.079295 4.952738 9.799779 6.063223 45 H 2.559667 3.873051 3.486728 8.044829 4.416083 46 H 2.756277 4.797542 4.168463 8.517324 5.049756 47 H 2.702844 4.532566 4.420774 9.432606 5.596547 48 H 3.435154 5.726782 5.396694 10.188777 6.502492 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967753 8.999348 8.948745 7.848953 6.649166 27 C 8.626410 9.519898 9.267740 8.056529 6.988398 28 C 10.012706 10.904172 10.626536 9.394507 8.353501 29 C 10.779931 11.772540 11.621582 10.443298 9.318885 30 C 10.267462 11.363465 11.376514 10.290894 9.073315 31 C 8.911965 10.034644 10.110559 9.076336 7.823791 32 H 7.870864 8.303509 8.027302 7.276918 6.788532 33 H 9.013800 9.972185 10.032684 9.142587 8.093489 34 H 5.029109 5.919981 5.767523 4.660870 3.470314 35 H 6.798026 8.064150 8.383623 7.524476 6.151318 36 H 2.940066 4.261570 5.278892 5.290526 4.290614 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173513 8.950663 8.566805 7.304549 6.340155 42 H 11.858480 12.838617 12.658133 11.460025 10.359181 43 H 11.003505 12.152391 12.248221 11.207623 9.956464 44 H 7.008757 8.164216 8.485005 7.726923 6.498098 45 H 5.334774 6.432234 6.740322 6.042855 4.862305 46 H 6.414289 7.393185 7.255115 6.088661 4.861364 47 H 6.810869 7.960172 8.092008 7.109728 5.797917 48 H 7.817832 8.910149 8.888493 7.763999 6.487884 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505313 5.409700 6.183875 6.968696 7.043643 33 H 3.030664 3.512078 3.879364 3.860344 3.416330 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102168 36 H 7.271774 8.289729 9.586771 10.019101 9.199821 37 H 8.272259 9.072984 10.446402 11.099576 10.462144 38 H 9.974965 10.538944 11.924220 12.763887 12.310522 39 H 8.074747 8.095903 9.377902 10.519145 10.509583 40 H 5.839967 6.066713 7.409628 8.421521 8.264757 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961398 4.031806 45 H 3.453183 4.464926 5.683817 6.108720 5.414065 46 H 3.329987 3.685401 4.785854 5.490959 5.257441 47 H 4.009113 4.748893 5.679456 6.002246 5.433260 48 H 2.665062 3.207688 3.966855 4.283291 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360994 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989126 4.939237 0.000000 35 H 2.822375 7.099864 4.712154 3.477652 0.000000 36 H 7.829593 8.735622 8.487377 5.170398 5.219459 37 H 9.082717 8.330940 9.187287 5.557946 6.815582 38 H 10.966891 9.052505 10.808152 6.942220 8.936789 39 H 9.373926 7.330121 9.424457 4.961408 8.060589 40 H 7.073569 6.440824 7.518560 2.702755 5.604251 41 H 3.371261 5.056065 4.098357 3.176403 4.531536 42 H 3.392062 7.725349 4.622345 6.934255 6.071688 43 H 2.137792 7.847870 3.938387 6.552724 4.573021 44 H 2.798014 5.163449 2.683088 3.642087 2.564055 45 H 4.096692 4.614388 3.792525 2.553047 3.056117 46 H 4.259935 7.311399 6.160079 2.614717 3.063811 47 H 4.433113 8.530624 6.745532 3.861261 2.517165 48 H 3.079326 7.764577 5.621801 3.716568 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726923 2.462430 0.000000 39 H 6.304287 4.964000 4.308053 0.000000 40 H 4.757449 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731383 9.990717 7.242126 5.376632 42 H 11.087236 12.184097 13.834454 11.493619 9.442182 43 H 9.715361 11.115008 13.068761 11.478062 9.187953 44 H 5.965127 7.011272 8.965109 8.253669 6.074915 45 H 4.771743 5.428773 7.244227 6.627715 4.575794 46 H 5.813795 6.860505 8.424265 6.308062 3.967220 47 H 5.432618 7.011654 8.900196 7.514948 5.116646 48 H 6.732038 8.111481 9.907129 8.017528 5.634200 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958046 4.510630 0.000000 45 H 4.539419 7.164354 6.068055 1.773115 0.000000 46 H 3.523770 6.454828 6.092447 4.758595 4.400916 47 H 4.916922 6.925444 6.014079 4.910572 4.845287 48 H 3.563210 5.188129 4.585725 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432641249 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888554906 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000027 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 63. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3593 3346. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 63. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2390 71. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000243 -0.000003014 -0.000001829 2 9 -0.000000550 -0.000001618 -0.000000946 3 9 0.000002130 0.000002572 0.000001281 4 8 0.000000689 0.000000733 0.000000409 5 7 -0.000002120 0.000000587 0.000000928 6 7 -0.000002324 0.000001475 0.000001323 7 7 -0.000002693 0.000002133 0.000001980 8 7 0.000000441 -0.000000849 -0.000000741 9 7 0.000000151 0.000002037 0.000001290 10 6 -0.000002753 0.000002424 0.000001735 11 6 -0.000002390 0.000001069 0.000001049 12 6 -0.000001369 -0.000000283 0.000000013 13 6 -0.000000043 -0.000000215 -0.000000105 14 6 0.000000861 -0.000001215 -0.000000997 15 6 0.000002238 -0.000001223 -0.000001162 16 6 0.000000413 -0.000001695 -0.000001046 17 6 -0.000000348 -0.000002540 -0.000001551 18 6 -0.000000002 -0.000001381 -0.000000808 19 6 0.000000047 0.000001540 0.000000828 20 6 0.000000039 -0.000000626 -0.000000507 21 6 -0.000000684 -0.000001065 -0.000000454 22 6 -0.000000692 -0.000000319 -0.000000118 23 6 0.000000215 0.000000684 0.000000466 24 6 0.000000812 0.000001140 0.000000679 25 6 0.000000800 0.000000483 0.000000139 26 6 0.000000540 0.000000115 -0.000000013 27 6 0.000001143 0.000001200 0.000000630 28 6 0.000001422 0.000001587 0.000000681 29 6 0.000001135 0.000000790 0.000000337 30 6 0.000000410 -0.000000278 -0.000000181 31 6 0.000000186 -0.000000546 -0.000000489 32 1 -0.000003045 0.000003057 0.000002459 33 1 -0.000002345 0.000000708 0.000000763 34 1 0.000000546 0.000000486 0.000000153 35 1 0.000000363 -0.000001997 -0.000001324 36 1 -0.000000731 -0.000003100 -0.000001883 37 1 -0.000001283 -0.000001868 -0.000000941 38 1 -0.000001228 -0.000000624 -0.000000187 39 1 0.000001392 0.000001991 0.000001006 40 1 0.000001360 0.000000719 0.000000250 41 1 0.000001462 0.000001818 0.000000919 42 1 0.000001355 0.000001081 0.000000458 43 1 0.000000146 -0.000000875 -0.000000572 44 1 -0.000001838 -0.000001038 -0.000000296 45 1 -0.000001701 -0.000000654 -0.000000141 46 1 0.000002737 -0.000000451 -0.000000731 47 1 0.000002749 -0.000001951 -0.000001693 48 1 0.000002601 -0.000001004 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003100 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 0.000000149 RMS 0.000000034 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 106 DE= -1.73D-11 DEPred=-2.68D-11 R= 6.44D-01 Trust test= 6.44D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 Eigenvalues --- 0.00218 0.00284 0.00329 0.00450 0.00761 Eigenvalues --- 0.00890 0.00969 0.01502 0.01614 0.01656 Eigenvalues --- 0.01812 0.01901 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02183 0.02194 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02242 0.02291 0.02313 0.02443 Eigenvalues --- 0.02492 0.02588 0.03201 0.03553 0.04689 Eigenvalues --- 0.04812 0.04888 0.05284 0.05531 0.05573 Eigenvalues --- 0.05638 0.06078 0.06455 0.06761 0.07275 Eigenvalues --- 0.07391 0.08471 0.08568 0.09381 0.12846 Eigenvalues --- 0.15383 0.15709 0.15816 0.15916 0.15989 Eigenvalues --- 0.15999 0.16002 0.16004 0.16008 0.16018 Eigenvalues --- 0.16038 0.16109 0.16174 0.17164 0.18653 Eigenvalues --- 0.19359 0.20606 0.21351 0.22020 0.22160 Eigenvalues --- 0.22718 0.22975 0.23473 0.23709 0.24002 Eigenvalues --- 0.24383 0.24726 0.24948 0.24972 0.25083 Eigenvalues --- 0.25196 0.25375 0.25824 0.25926 0.27833 Eigenvalues --- 0.28200 0.29633 0.29984 0.30242 0.30710 Eigenvalues --- 0.31958 0.33724 0.34395 0.34471 0.34595 Eigenvalues --- 0.34630 0.34861 0.34892 0.35022 0.35293 Eigenvalues --- 0.35365 0.35392 0.35416 0.35432 0.35459 Eigenvalues --- 0.35657 0.35918 0.36107 0.36697 0.37046 Eigenvalues --- 0.40874 0.41429 0.42300 0.42675 0.42933 Eigenvalues --- 0.43071 0.44171 0.45380 0.46320 0.46579 Eigenvalues --- 0.46847 0.46971 0.47233 0.47410 0.47836 Eigenvalues --- 0.48036 0.48621 0.49398 0.51932 0.52461 Eigenvalues --- 0.53447 0.54324 0.54787 0.56201 0.59449 Eigenvalues --- 0.64069 0.67598 1.25834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-2.44604987D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18471068D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 -0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 -0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89004 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 -0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 -0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09593 D14 -1.55337 -0.00000 0.00000 -0.00002 -0.00002 -1.55339 D15 2.59041 -0.00000 0.00000 -0.00002 -0.00002 2.59039 D16 0.54158 -0.00000 0.00000 -0.00002 -0.00002 0.54156 D17 1.48100 -0.00000 0.00000 -0.00002 -0.00002 1.48098 D18 -0.65840 -0.00000 0.00000 -0.00002 -0.00002 -0.65842 D19 -2.70723 -0.00000 0.00000 -0.00002 -0.00002 -2.70725 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00001 -0.00001 0.94594 D31 3.06815 -0.00000 0.00000 -0.00001 -0.00001 3.06814 D32 -1.10194 -0.00000 0.00000 -0.00001 -0.00001 -1.10195 D33 3.06661 -0.00000 0.00000 -0.00001 -0.00001 3.06660 D34 -1.09437 0.00000 0.00000 -0.00001 -0.00001 -1.09438 D35 1.01872 -0.00000 0.00000 -0.00001 -0.00001 1.01871 D36 -1.11841 -0.00000 0.00000 -0.00001 -0.00001 -1.11842 D37 1.00379 0.00000 0.00000 -0.00001 -0.00001 1.00379 D38 3.11689 0.00000 0.00000 -0.00001 -0.00001 3.11688 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00001 0.00001 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00001 0.00001 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00608 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07742 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86784 -0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00003 0.00003 2.85479 D74 -0.28468 0.00000 0.00000 0.00003 0.00003 -0.28466 D75 -0.29985 0.00000 0.00000 0.00003 0.00003 -0.29983 D76 2.84388 0.00000 0.00000 0.00003 0.00003 2.84391 D77 3.13309 -0.00000 0.00000 0.00000 0.00000 3.13309 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03254 D103 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.105570D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995286 7.984987 6.706998 2 9 0 -2.013257 10.796962 2.824108 3 9 0 2.464993 9.474899 0.055331 4 8 0 1.049348 8.394188 4.508633 5 7 0 1.082635 11.161254 5.094716 6 7 0 2.109823 10.877147 5.921995 7 7 0 2.698312 12.493203 4.451698 8 7 0 -0.529509 7.361459 6.476906 9 7 0 3.814726 4.262548 11.911970 10 6 0 3.050885 11.702712 5.498324 11 6 0 1.451425 12.117192 4.223883 12 6 0 -0.144337 10.404387 5.144985 13 6 0 -0.083830 9.167764 4.205477 14 6 0 -1.387562 8.322388 4.373126 15 6 0 -1.376799 7.100110 3.447923 16 6 0 -1.519751 7.874610 5.800606 17 6 0 -2.201348 7.297030 8.062447 18 6 0 -0.888213 7.035641 7.764943 19 6 0 3.015742 4.734972 11.210633 20 6 0 0.111600 6.450098 8.664307 21 6 0 -0.089923 6.416672 10.052583 22 6 0 0.857131 5.851876 10.892018 23 6 0 2.034207 5.314810 10.349165 24 6 0 2.251434 5.349838 8.964344 25 6 0 1.294785 5.913951 8.134133 26 6 0 0.063570 9.644277 2.769431 27 6 0 1.204415 9.322824 2.034220 28 6 0 1.351650 9.799478 0.739526 29 6 0 0.395575 10.598716 0.128773 30 6 0 -0.748001 10.925732 0.851694 31 6 0 -0.893007 10.448038 2.145212 32 1 0 4.024826 11.739391 5.967499 33 1 0 0.788565 12.504006 3.463076 34 1 0 0.848971 7.941038 5.352918 35 1 0 -2.242251 8.957270 4.125858 36 1 0 -2.739494 7.104868 8.980145 37 1 0 -0.985609 6.851346 10.484962 38 1 0 0.697365 5.831373 11.965101 39 1 0 3.163194 4.933184 8.548631 40 1 0 1.454081 5.936156 7.061429 41 1 0 1.973098 8.705228 2.482050 42 1 0 0.544965 10.954409 -0.884955 43 1 0 -1.528248 11.547350 0.425289 44 1 0 -0.975340 11.056841 4.874951 45 1 0 -0.275456 10.079374 6.178276 46 1 0 -0.498783 6.482918 3.651680 47 1 0 -2.274109 6.495440 3.601928 48 1 0 -1.346566 7.413059 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893713 0.000000 3 F 8.733795 5.428508 0.000000 4 O 4.621614 4.241520 4.796237 0.000000 5 N 5.414569 3.856542 5.490912 2.828650 0.000000 6 N 5.919709 5.157821 6.042367 3.047506 1.349156 7 N 7.604436 5.265468 5.337850 4.418625 2.190427 8 N 2.553779 5.229448 7.393937 2.726429 4.352919 9 N 9.344761 12.619556 13.021916 8.917801 10.076280 10 C 7.199900 5.798047 5.910381 3.991488 2.080886 11 C 6.558522 3.963129 5.038438 3.755464 1.344684 12 C 4.052319 3.005569 5.794578 2.422959 1.442510 13 C 4.016609 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985711 5.900324 2.441730 3.831674 15 C 3.744875 3.802755 5.648776 2.947190 5.025300 16 C 1.735204 4.200385 7.172677 2.922229 4.251202 17 C 1.714895 6.302785 9.520072 4.939673 5.875729 18 C 2.541705 6.310715 8.753977 4.025339 5.294813 19 C 8.183996 11.505319 12.133055 7.885010 9.079562 20 C 3.979910 7.584074 9.423500 4.682786 5.989981 21 C 4.700392 8.668160 10.762221 5.995322 6.961781 22 C 6.075004 9.888589 11.538861 6.873712 7.864417 23 C 6.759513 10.151967 11.111028 6.675652 7.918057 24 C 6.290286 9.249932 9.819993 5.528693 7.079030 25 C 4.972989 7.936203 8.905998 4.399553 6.067722 26 C 5.254930 2.375896 3.627928 2.357817 2.957476 27 C 6.423562 3.626350 2.351210 2.647476 3.572295 28 C 7.602562 4.082040 1.346480 4.033906 4.571049 29 C 7.848730 3.620304 2.356024 4.946770 5.044709 30 C 6.926967 2.346885 3.614200 4.797123 4.627088 31 C 5.594291 1.355584 4.073177 3.684670 3.620968 32 H 7.995272 6.872228 6.520332 4.708731 3.122896 33 H 6.727711 3.342527 4.857842 4.248741 2.133473 34 H 4.076001 4.769018 5.747059 0.978935 3.238990 35 H 2.859139 2.265273 6.244620 3.361279 4.105009 36 H 2.450966 7.214969 10.599814 6.001007 6.794078 37 H 4.426845 8.678285 11.294551 6.499070 7.204699 38 H 6.776530 10.749990 12.579444 7.892454 8.703921 39 H 7.115616 9.692766 9.656646 5.724376 7.419374 40 H 4.911232 7.321527 7.913916 3.566861 5.595318 41 H 6.561538 4.514795 2.592937 2.248799 3.694728 42 H 8.887552 4.508484 2.599922 5.991654 6.007357 43 H 7.369023 2.559814 4.514188 5.767159 5.363704 44 H 4.107660 2.313172 6.129206 3.365007 2.072307 45 H 3.473251 3.845170 6.735423 2.717107 2.046700 46 H 4.221814 4.646448 5.538018 2.604616 5.144906 47 H 3.518566 4.379057 6.626811 3.933538 5.938516 48 H 4.646173 3.474808 4.927614 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431034 6.391799 0.000000 9 N 9.085121 11.164485 7.616794 0.000000 10 C 1.321610 1.358164 5.711683 9.852632 0.000000 11 C 2.203357 1.322123 5.622918 11.242211 2.086688 12 C 2.430738 3.595059 3.343918 9.959341 3.466979 13 C 3.268109 4.342750 2.936113 9.932267 4.233657 14 C 4.599727 5.839198 2.466887 10.018996 5.691439 15 C 5.704698 6.833706 3.156097 10.326848 6.707644 16 C 4.712088 6.398672 1.304333 8.879888 5.969628 17 C 5.998747 8.002773 2.305024 7.760159 7.319202 18 C 5.209785 7.322960 1.376178 6.856057 6.514263 19 C 8.155777 10.294373 6.471121 1.163372 9.010056 20 C 5.577807 7.807449 2.454857 5.389419 6.800941 21 C 6.465020 8.721719 3.724422 4.831549 7.651678 22 C 7.178003 9.432651 4.867733 3.509079 8.254501 23 C 7.109511 9.313993 5.075017 2.592271 8.085146 24 C 6.310871 8.461166 4.238821 3.509214 7.280895 25 C 5.494649 7.669209 2.858274 4.832110 6.598571 26 C 3.955475 4.229452 4.394130 11.252565 4.539611 27 C 4.283746 4.257609 5.156637 11.401319 4.590571 28 C 5.347353 4.780154 6.511546 12.710148 5.399617 29 C 6.047941 5.251605 7.185709 13.808742 6.091105 30 C 5.820436 5.224373 6.662943 13.694752 6.051976 31 C 4.844090 4.732879 5.331292 12.482492 5.326523 32 H 2.100660 2.150703 6.337804 9.554270 1.081679 33 H 3.230893 2.150493 6.104611 12.184543 3.146807 34 H 3.245663 4.995444 1.870687 8.083821 4.361165 35 H 5.084544 6.084254 3.317759 10.924785 6.118693 36 H 6.862817 8.894420 3.349041 7.722188 8.172621 37 H 6.827111 9.044450 4.066049 5.637504 8.043357 38 H 7.998375 10.238896 5.828092 3.490269 9.046042 39 H 6.583275 8.611322 4.881047 3.490888 7.425867 40 H 5.112896 7.166147 2.511530 5.648129 6.184355 41 H 4.070522 4.330612 4.901799 10.585481 4.386849 42 H 6.984935 5.956900 8.262008 14.806540 6.898250 43 H 6.625594 5.913578 7.425714 14.613677 6.835809 44 H 3.262947 3.967114 4.052268 10.891593 4.125074 45 H 2.528178 4.201302 2.746049 9.134567 3.763258 46 H 5.591816 6.854558 2.958831 9.579604 6.576966 47 H 6.618227 7.837106 3.472624 10.541183 7.685543 48 H 6.028588 6.809862 4.157304 11.270450 6.879830 11 12 13 14 15 11 C 0.000000 12 C 2.515668 0.000000 13 C 3.325127 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811375 3.913724 2.553596 1.532998 0.000000 16 C 5.414189 2.953198 2.505704 1.501892 2.481009 17 C 7.163189 4.732710 4.781186 3.914677 4.691747 18 C 6.620814 4.331973 4.226438 3.661898 4.345059 19 C 10.283916 8.883719 8.850379 8.888765 9.227565 20 C 7.323145 5.299768 5.225425 4.916014 5.463379 21 C 8.297314 6.323713 6.461980 6.129588 6.763481 22 C 9.169046 7.399777 7.522656 7.323799 7.871664 23 C 9.172301 7.598246 7.554881 7.514457 7.902493 24 C 8.301148 6.773160 6.532751 6.569447 6.830698 25 C 7.334493 5.583019 5.284148 5.209677 5.523124 26 C 3.186986 2.502849 1.520204 2.534761 3.001300 27 C 3.558670 3.558900 2.529422 3.631762 3.688045 28 C 4.185988 4.691691 3.804272 4.784153 4.697492 29 C 4.493385 5.048926 4.347065 5.135735 5.137928 30 C 4.198656 4.366756 3.844404 4.425712 4.665960 31 C 3.550113 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454288 5.157425 6.596353 7.553062 33 H 1.080664 2.847371 3.527427 4.801005 5.821608 34 H 4.367829 2.664205 1.921352 2.471336 3.047986 35 H 4.861888 2.744815 2.170122 1.093028 2.158158 36 H 8.081412 5.685958 5.839995 4.953252 5.697583 37 H 8.536356 6.468941 6.753586 6.299212 7.052293 38 H 10.000329 8.254387 8.482542 8.257733 8.857436 39 H 8.558246 7.242834 6.880249 7.044922 7.164100 40 H 6.801241 5.117889 4.578747 4.582140 4.735620 41 H 3.866215 3.802880 2.723067 3.875147 3.838114 42 H 5.317326 6.094082 5.431388 6.189475 6.109224 43 H 4.861325 5.049465 4.694528 5.099567 5.379331 44 H 2.727163 1.090495 2.193535 2.810514 4.225317 45 H 3.309755 1.091108 2.181671 2.753606 4.188532 46 H 5.989638 4.211118 2.772594 2.166578 1.092407 47 H 6.772778 4.711351 3.507551 2.172200 1.092936 48 H 5.768924 4.233533 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716916 3.032126 2.500736 3.716766 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314474 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760037 2.451130 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217350 5.715420 10.201495 6.704823 27 C 4.868682 7.214054 6.515480 10.418054 7.307862 28 C 6.128996 8.515351 7.874787 11.750001 8.692424 29 C 6.577151 8.977100 8.523774 12.808450 9.494578 30 C 5.864868 8.202113 7.933820 12.641159 9.044730 31 C 4.514116 6.830393 6.574637 11.406108 7.713064 32 H 6.760674 7.930235 7.035200 8.807418 7.110748 33 H 5.676590 7.563490 7.156861 11.195662 8.010049 34 H 2.411573 4.130465 3.107317 7.020440 3.705660 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611673 2.942314 37 H 4.824476 2.746859 2.727994 4.584370 2.163250 38 H 6.862318 5.077538 4.648187 2.673236 3.408985 39 H 6.175241 5.882385 4.631241 2.673441 3.409786 40 H 3.767088 4.026931 2.681443 4.593204 2.153046 41 H 4.889042 7.109842 6.235671 9.645632 6.838939 42 H 7.644929 10.048614 9.603722 13.823508 10.567167 43 H 6.510232 8.766097 8.639195 13.541786 9.826113 44 H 3.358544 5.079312 4.952747 9.799777 6.063229 45 H 2.559665 3.873060 3.486731 8.044827 4.416085 46 H 2.756278 4.797538 4.168464 8.517334 5.049760 47 H 2.702842 4.532556 4.420772 9.432612 5.596548 48 H 3.435154 5.726778 5.396695 10.188786 6.502495 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967766 8.999360 8.948746 7.848943 6.649155 27 C 8.626422 9.519909 9.267742 8.056518 6.988385 28 C 10.012719 10.904183 10.626537 9.394496 8.353489 29 C 10.779944 11.772552 11.621583 10.443287 9.318873 30 C 10.267476 11.363476 11.376515 10.290885 9.073305 31 C 8.911978 10.034655 10.110561 9.076327 7.823781 32 H 7.870859 8.303495 8.027254 7.276840 6.788460 33 H 9.013821 9.972197 10.032665 9.142541 8.093445 34 H 5.029121 5.919991 5.767524 4.660860 3.470301 35 H 6.798030 8.064153 8.383624 7.524474 6.151315 36 H 2.940061 4.261568 5.278896 5.290533 4.290621 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173525 8.950674 8.566806 7.304537 6.340141 42 H 11.858493 12.838628 12.658134 11.460015 10.359169 43 H 11.003518 12.152402 12.248222 11.207614 9.956454 44 H 7.008781 8.164234 8.485005 7.726907 6.498081 45 H 5.334797 6.432251 6.740321 6.042835 4.862282 46 H 6.414290 7.393187 7.255124 6.088676 4.861378 47 H 6.810860 7.960167 8.092013 7.109744 5.797933 48 H 7.817833 8.910152 8.888501 7.764010 6.487894 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505333 5.409732 6.183917 6.968738 7.043677 33 H 3.030645 3.512048 3.879338 3.860330 3.416329 34 H 3.192536 3.612399 4.998987 5.878819 5.632028 35 H 2.762008 4.048220 5.009260 5.062525 4.102168 36 H 7.271777 8.289730 9.586771 10.019103 9.199825 37 H 8.272283 9.073006 10.446424 11.099599 10.462167 38 H 9.974983 10.538962 11.924239 12.763906 12.310540 39 H 8.074727 8.095882 9.377880 10.519125 10.509564 40 H 5.839943 6.066686 7.409603 8.421498 8.264736 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084902 44 H 2.740053 3.978429 4.908929 4.961400 4.031807 45 H 3.453184 4.464929 5.683821 6.108722 5.414066 46 H 3.329984 3.685393 4.785845 5.490951 5.257436 47 H 4.009111 4.748888 5.679449 6.002241 5.433257 48 H 2.665061 3.207684 3.966849 4.283284 3.885554 31 32 33 34 35 31 C 0.000000 32 H 6.361017 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989113 4.939213 0.000000 35 H 2.822376 7.099865 4.712161 3.477651 0.000000 36 H 7.829598 8.735609 8.487399 5.170400 5.219458 37 H 9.082741 8.330961 9.187335 5.557966 6.815589 38 H 10.966908 9.052509 10.808180 6.942235 8.936794 39 H 9.373908 7.330015 9.424387 4.961391 8.060584 40 H 7.073548 6.440726 7.518491 2.702725 5.604246 41 H 3.371261 5.056094 4.098322 3.176402 4.531534 42 H 3.392062 7.725396 4.622333 6.934254 6.071687 43 H 2.137792 7.847903 3.938396 6.552723 4.573022 44 H 2.798016 5.163448 2.683102 3.642086 2.564060 45 H 4.096692 4.614381 3.792531 2.553044 3.056111 46 H 4.259933 7.311399 6.160059 2.614721 3.063811 47 H 4.433113 8.530623 6.745526 3.861263 2.517166 48 H 3.079325 7.764589 5.621789 3.716572 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324835 0.000000 38 H 4.726917 2.462429 0.000000 39 H 6.304296 4.963999 4.308053 0.000000 40 H 4.757460 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731404 9.990735 7.242103 5.376602 42 H 11.087237 12.184120 13.834473 11.493599 9.442159 43 H 9.715365 11.115031 13.068779 11.478044 9.187934 44 H 5.965145 7.011313 8.965137 8.253640 6.074882 45 H 4.771754 5.428814 7.244255 6.627682 4.575753 46 H 5.813790 6.860502 8.424265 6.308081 3.967243 47 H 5.432606 7.011637 8.900185 7.514971 5.116674 48 H 6.732032 8.111479 9.907130 8.017541 5.634215 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958047 4.510631 0.000000 45 H 4.539423 7.164357 6.068056 1.773115 0.000000 46 H 3.523761 6.454819 6.092443 4.758599 4.400916 47 H 4.916916 6.925438 6.014078 4.910577 4.845283 48 H 3.563206 5.188121 4.585721 4.419880 4.745972 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326837 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431626658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887540587 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000019 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2254. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3140 783. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1468. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2788 2669. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000235 -0.000003023 -0.000001895 2 9 -0.000000399 -0.000001677 -0.000000971 3 9 0.000002210 0.000002573 0.000001216 4 8 0.000000640 0.000000755 0.000000237 5 7 -0.000002004 0.000001009 0.000000642 6 7 -0.000002084 0.000001374 0.000001283 7 7 -0.000002981 0.000002199 0.000001639 8 7 0.000000275 -0.000000861 -0.000000582 9 7 0.000000106 0.000002069 0.000001227 10 6 -0.000002746 0.000002152 0.000002174 11 6 -0.000002550 0.000001062 0.000001198 12 6 -0.000001479 -0.000000527 -0.000000077 13 6 0.000000216 -0.000000077 -0.000000219 14 6 0.000000736 -0.000001353 -0.000000915 15 6 0.000002324 -0.000001068 -0.000001036 16 6 0.000000412 -0.000001695 -0.000001113 17 6 -0.000000374 -0.000002484 -0.000001628 18 6 0.000000139 -0.000001427 -0.000000840 19 6 0.000000277 0.000001396 0.000001037 20 6 0.000000034 -0.000000640 -0.000000360 21 6 -0.000000693 -0.000000974 -0.000000679 22 6 -0.000000551 -0.000000360 -0.000000113 23 6 -0.000000080 0.000000829 0.000000485 24 6 0.000000773 0.000001145 0.000000497 25 6 0.000000746 0.000000420 0.000000172 26 6 0.000000444 0.000000172 0.000000034 27 6 0.000001250 0.000001234 0.000000531 28 6 0.000001290 0.000001541 0.000000929 29 6 0.000001171 0.000000830 0.000000239 30 6 0.000000502 -0.000000282 -0.000000261 31 6 -0.000000007 -0.000000576 -0.000000242 32 1 -0.000002955 0.000003111 0.000002454 33 1 -0.000002254 0.000000672 0.000000885 34 1 0.000000603 0.000000348 0.000000338 35 1 0.000000325 -0.000001982 -0.000001351 36 1 -0.000000649 -0.000003141 -0.000001822 37 1 -0.000001293 -0.000001818 -0.000000946 38 1 -0.000001206 -0.000000609 -0.000000186 39 1 0.000001395 0.000001951 0.000001033 40 1 0.000001329 0.000000723 0.000000233 41 1 0.000001434 0.000001834 0.000000899 42 1 0.000001342 0.000001085 0.000000474 43 1 0.000000118 -0.000000869 -0.000000579 44 1 -0.000001867 -0.000001020 -0.000000431 45 1 -0.000001721 -0.000000564 -0.000000069 46 1 0.000002713 -0.000000457 -0.000000750 47 1 0.000002720 -0.000001996 -0.000001714 48 1 0.000002603 -0.000001004 -0.000001075 ------------------------------------------------------------------- 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 0.000000208 RMS 0.000000051 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= -1.64D-11 DEPred=-1.11D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 Eigenvalues --- 0.00236 0.00294 0.00341 0.00482 0.00689 Eigenvalues --- 0.00896 0.00969 0.01494 0.01618 0.01656 Eigenvalues --- 0.01812 0.01901 0.02048 0.02065 0.02125 Eigenvalues --- 0.02138 0.02159 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02233 Eigenvalues --- 0.02239 0.02242 0.02290 0.02314 0.02440 Eigenvalues --- 0.02492 0.02604 0.03202 0.03557 0.04691 Eigenvalues --- 0.04813 0.04888 0.05282 0.05518 0.05566 Eigenvalues --- 0.05638 0.06077 0.06487 0.06752 0.07235 Eigenvalues --- 0.07380 0.08463 0.08565 0.09369 0.12828 Eigenvalues --- 0.15225 0.15713 0.15804 0.15914 0.15988 Eigenvalues --- 0.15999 0.16002 0.16004 0.16008 0.16017 Eigenvalues --- 0.16035 0.16112 0.16168 0.17072 0.18641 Eigenvalues --- 0.19321 0.20649 0.21294 0.22015 0.22188 Eigenvalues --- 0.22771 0.22972 0.23457 0.23724 0.23985 Eigenvalues --- 0.24394 0.24725 0.24947 0.24969 0.25084 Eigenvalues --- 0.25181 0.25365 0.25823 0.25909 0.27841 Eigenvalues --- 0.28138 0.29597 0.29958 0.30228 0.30704 Eigenvalues --- 0.31949 0.33726 0.34389 0.34470 0.34592 Eigenvalues --- 0.34637 0.34873 0.34892 0.35009 0.35294 Eigenvalues --- 0.35365 0.35393 0.35417 0.35430 0.35457 Eigenvalues --- 0.35657 0.35918 0.36095 0.36686 0.37066 Eigenvalues --- 0.40922 0.41428 0.42302 0.42673 0.42875 Eigenvalues --- 0.43072 0.44132 0.45380 0.46321 0.46539 Eigenvalues --- 0.46854 0.46999 0.47204 0.47414 0.47834 Eigenvalues --- 0.48028 0.48620 0.49391 0.51957 0.52554 Eigenvalues --- 0.53447 0.54333 0.54873 0.56182 0.59510 Eigenvalues --- 0.63915 0.67495 1.25800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-3.69616863D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36308566D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 -0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 -0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 -0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 -0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55339 0.00000 0.00000 0.00002 0.00002 -1.55337 D15 2.59039 0.00000 0.00000 0.00002 0.00002 2.59041 D16 0.54156 0.00000 0.00000 0.00002 0.00002 0.54158 D17 1.48098 0.00000 0.00000 0.00002 0.00002 1.48100 D18 -0.65842 0.00000 0.00000 0.00002 0.00002 -0.65840 D19 -2.70725 0.00000 0.00000 0.00002 0.00002 -2.70723 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00001 0.00001 0.94595 D31 3.06814 0.00000 0.00000 0.00001 0.00001 3.06815 D32 -1.10195 0.00000 0.00000 0.00001 0.00001 -1.10194 D33 3.06660 -0.00000 0.00000 0.00001 0.00001 3.06661 D34 -1.09438 0.00000 0.00000 0.00001 0.00001 -1.09437 D35 1.01871 -0.00000 0.00000 0.00001 0.00001 1.01872 D36 -1.11842 -0.00000 0.00000 0.00001 0.00001 -1.11841 D37 1.00379 0.00000 0.00000 0.00001 0.00001 1.00379 D38 3.11688 -0.00000 0.00000 0.00001 0.00001 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00001 -0.00001 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 -0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 -0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 0.00000 0.00000 -0.00001 -0.00001 -2.86784 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28468 D75 -0.29983 -0.00000 0.00000 -0.00002 -0.00002 -0.29985 D76 2.84391 -0.00000 0.00000 -0.00002 -0.00002 2.84389 D77 3.13309 0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.207222D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995282 7.984995 6.707001 2 9 0 -2.013256 10.796951 2.824106 3 9 0 2.465010 9.474916 0.055343 4 8 0 1.049351 8.394185 4.508636 5 7 0 1.082626 11.161261 5.094712 6 7 0 2.109828 10.877153 5.921972 7 7 0 2.698281 12.493233 4.451688 8 7 0 -0.529509 7.361451 6.476906 9 7 0 3.814718 4.262527 11.911967 10 6 0 3.050877 11.702732 5.498300 11 6 0 1.451395 12.117214 4.223886 12 6 0 -0.144339 10.404384 5.144986 13 6 0 -0.083827 9.167760 4.205480 14 6 0 -1.387558 8.322382 4.373125 15 6 0 -1.376789 7.100103 3.447923 16 6 0 -1.519749 7.874606 5.800606 17 6 0 -2.201344 7.297039 8.062450 18 6 0 -0.888212 7.035641 7.764945 19 6 0 3.015735 4.734955 11.210631 20 6 0 0.111599 6.450095 8.664308 21 6 0 -0.089908 6.416700 10.052586 22 6 0 0.857144 5.851899 10.892022 23 6 0 2.034201 5.314798 10.349164 24 6 0 2.251413 5.349795 8.964340 25 6 0 1.294767 5.913912 8.134130 26 6 0 0.063576 9.644275 2.769434 27 6 0 1.204425 9.322829 2.034227 28 6 0 1.351662 9.799487 0.739535 29 6 0 0.395586 10.598722 0.128780 30 6 0 -0.747995 10.925731 0.851696 31 6 0 -0.893003 10.448033 2.145214 32 1 0 4.024824 11.739415 5.967461 33 1 0 0.788521 12.504031 3.463094 34 1 0 0.848974 7.941033 5.352921 35 1 0 -2.242248 8.957261 4.125855 36 1 0 -2.739488 7.104882 8.980151 37 1 0 -0.985579 6.851403 10.484967 38 1 0 0.697390 5.831421 11.965106 39 1 0 3.163160 4.933113 8.548625 40 1 0 1.454049 5.936095 7.061423 41 1 0 1.973109 8.705236 2.482058 42 1 0 0.544978 10.954417 -0.884947 43 1 0 -1.528242 11.547346 0.425291 44 1 0 -0.975347 11.056831 4.874952 45 1 0 -0.275454 10.079371 6.178279 46 1 0 -0.498774 6.482913 3.651684 47 1 0 -2.274100 6.495432 3.601926 48 1 0 -1.346553 7.413052 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893704 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621612 4.241520 4.796237 0.000000 5 N 5.414561 3.856534 5.490900 2.828658 0.000000 6 N 5.919712 5.157813 6.042331 3.047501 1.349156 7 N 7.604427 5.265452 5.337837 4.418643 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352929 9 N 9.344760 12.619556 13.021914 8.917800 10.076300 10 C 7.199900 5.798034 5.910346 3.991494 2.080886 11 C 6.558508 3.963115 5.038443 3.755485 1.344683 12 C 4.052308 3.005569 5.794574 2.422960 1.442510 13 C 4.016605 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900327 2.441730 3.831675 15 C 3.744882 3.802752 5.648784 2.947188 5.025300 16 C 1.735204 4.200381 7.172681 2.922229 4.251205 17 C 1.714895 6.302778 9.520073 4.939671 5.875725 18 C 2.541705 6.310711 8.753978 4.025337 5.294817 19 C 8.183995 11.505319 12.133054 7.885009 9.079581 20 C 3.979910 7.584071 9.423501 4.682785 5.989991 21 C 4.700392 8.668148 10.762210 5.995310 6.961768 22 C 6.075005 9.888579 11.538851 6.873701 7.864411 23 C 6.759512 10.151966 11.111028 6.675651 7.918074 24 C 6.290284 9.249940 9.820004 5.528703 7.079070 25 C 4.972987 7.936210 8.906010 4.399566 6.067762 26 C 5.254927 2.375896 3.627928 2.357817 2.957470 27 C 6.423562 3.626350 2.351210 2.647476 3.572287 28 C 7.602562 4.082040 1.346480 4.033906 4.571037 29 C 7.848729 3.620304 2.356024 4.946770 5.044696 30 C 6.926963 2.346885 3.614200 4.797123 4.627075 31 C 5.594286 1.355584 4.073177 3.684670 3.620958 32 H 7.995278 6.872214 6.520285 4.708733 3.122896 33 H 6.727688 3.342512 4.857872 4.248768 2.133473 34 H 4.075999 4.769018 5.747060 0.978935 3.239002 35 H 2.859139 2.265269 6.244623 3.361279 4.105007 36 H 2.450968 7.214962 10.599815 6.001004 6.794071 37 H 4.426846 8.678264 11.294532 6.499050 7.204665 38 H 6.776532 10.749976 12.579427 7.892438 8.703902 39 H 7.115614 9.692780 9.656667 5.724396 7.419431 40 H 4.911228 7.321543 7.913941 3.566891 5.595379 41 H 6.561539 4.514795 2.592937 2.248800 3.694723 42 H 8.887552 4.508484 2.599922 5.991654 6.007343 43 H 7.369018 2.559813 4.514188 5.767159 5.363692 44 H 4.107640 2.313172 6.129205 3.365007 2.072306 45 H 3.473244 3.845173 6.735418 2.717107 2.046701 46 H 4.221820 4.646447 5.538029 2.604615 5.144910 47 H 3.518579 4.379054 6.626820 3.933537 5.938517 48 H 4.646179 3.474806 4.927622 3.338423 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431051 6.391817 0.000000 9 N 9.085150 11.164529 7.616793 0.000000 10 C 1.321610 1.358165 5.711703 9.852676 0.000000 11 C 2.203357 1.322123 5.622931 11.242241 2.086688 12 C 2.430738 3.595058 3.343920 9.959346 3.466979 13 C 3.268102 4.342754 2.936113 9.932267 4.233655 14 C 4.599727 5.839200 2.466886 10.018994 5.691440 15 C 5.704694 6.833710 3.156093 10.326840 6.707642 16 C 4.712096 6.398678 1.304333 8.879887 5.969636 17 C 5.998756 8.002772 2.305024 7.760158 7.319210 18 C 5.209799 7.322972 1.376178 6.856056 6.514280 19 C 8.155806 10.294414 6.471120 1.163372 9.010099 20 C 5.577828 7.807471 2.454856 5.389419 6.800967 21 C 6.465018 8.721715 3.724419 4.831549 7.651679 22 C 7.178007 9.432656 4.867730 3.509080 8.254510 23 C 7.109539 9.314030 5.075016 2.592271 8.085185 24 C 6.310922 8.461231 4.238822 3.509214 7.280961 25 C 5.494699 7.669269 2.858276 4.832110 6.598633 26 C 3.955457 4.229446 4.394130 11.252564 4.539595 27 C 4.283718 4.257603 5.156639 11.401317 4.590547 28 C 5.347321 4.780140 6.511547 12.710147 5.399585 29 C 6.047912 5.251582 7.185710 13.808741 6.091072 30 C 5.820413 5.224349 6.662943 13.694752 6.051948 31 C 4.844073 4.732863 5.331291 12.482491 5.326504 32 H 2.100660 2.150703 6.337826 9.554326 1.081679 33 H 3.230893 2.150493 6.104621 12.184569 3.146808 34 H 3.245670 4.995466 1.870688 8.083819 4.361180 35 H 5.084544 6.084249 3.317759 10.924784 6.118691 36 H 6.862824 8.894416 3.349041 7.722185 8.172628 37 H 6.827088 9.044420 4.066043 5.637505 8.043334 38 H 7.998366 10.238884 5.828089 3.490270 9.046036 39 H 6.583344 8.611412 4.881049 3.490887 7.425956 40 H 5.112968 7.166232 2.511534 5.648129 6.184441 41 H 4.070494 4.330616 4.901802 10.585479 4.386830 42 H 6.984903 5.956874 8.262009 14.806539 6.898213 43 H 6.625574 5.913551 7.425714 14.613677 6.835781 44 H 3.262950 3.967109 4.052266 10.891596 4.125074 45 H 2.528185 4.201303 2.746054 9.134570 3.763263 46 H 5.591812 6.854569 2.958826 9.579593 6.576969 47 H 6.618227 7.837110 3.472621 10.541175 7.685544 48 H 6.028577 6.809861 4.157301 11.270441 6.879822 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325134 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953196 2.505703 1.501892 2.481009 17 C 7.163181 4.732701 4.781182 3.914677 4.691752 18 C 6.620819 4.331969 4.226436 3.661897 4.345059 19 C 10.283944 8.883723 8.850378 8.888763 9.227558 20 C 7.323158 5.299767 5.225423 4.916013 5.463376 21 C 8.297302 6.323695 6.461968 6.129584 6.763481 22 C 9.169042 7.399763 7.522646 7.323795 7.871662 23 C 9.172326 7.598249 7.554881 7.514455 7.902487 24 C 8.301198 6.773179 6.532760 6.569447 6.830687 25 C 7.334541 5.583040 5.284159 5.209678 5.523114 26 C 3.186989 2.502847 1.520204 2.534762 3.001302 27 C 3.558678 3.558897 2.529422 3.631764 3.688050 28 C 4.185990 4.691687 3.804271 4.784156 4.697499 29 C 4.493378 5.048922 4.347064 5.135737 5.137934 30 C 4.198644 4.366754 3.844404 4.425712 4.665963 31 C 3.550105 3.092093 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157421 6.596355 7.553059 33 H 1.080664 2.847369 3.527440 4.801007 5.821619 34 H 4.367850 2.664208 1.921353 2.471336 3.047983 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081400 5.685948 5.839991 4.953252 5.697589 37 H 8.536319 6.468906 6.753564 6.299204 7.052296 38 H 10.000310 8.254364 8.482527 8.257728 8.857436 39 H 8.558318 7.242866 6.880266 7.044925 7.164086 40 H 6.801313 5.117927 4.578770 4.582144 4.735604 41 H 3.866231 3.802877 2.723067 3.875151 3.838121 42 H 5.317317 6.094078 5.431388 6.189477 6.109230 43 H 4.861308 5.049463 4.694528 5.099567 5.379332 44 H 2.727156 1.090495 2.193534 2.810508 4.225312 45 H 3.309752 1.091109 2.181672 2.753610 4.188534 46 H 5.989651 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590448 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032128 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451130 2.424764 25 C 4.148633 3.760448 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201494 6.704822 27 C 4.868684 7.214053 6.515480 10.418053 7.307862 28 C 6.128998 8.515351 7.874787 11.750000 8.692423 29 C 6.577152 8.977098 8.523773 12.808450 9.494577 30 C 5.864868 8.202110 7.933818 12.641159 9.044729 31 C 4.514114 6.830388 6.574634 11.406107 7.713062 32 H 6.760686 7.930249 7.035223 8.807471 7.110782 33 H 5.676588 7.563475 7.156861 11.195685 8.010056 34 H 2.411573 4.130463 3.107316 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942312 37 H 4.824471 2.746864 2.727993 4.584371 2.163250 38 H 6.862316 5.077541 4.648186 2.673236 3.408985 39 H 6.175243 5.882382 4.631241 2.673440 3.409785 40 H 3.767089 4.026925 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645631 6.838940 42 H 7.644930 10.048613 9.603721 13.823508 10.567166 43 H 6.510230 8.766093 8.639192 13.541786 9.826111 44 H 3.358536 5.079296 4.952738 9.799779 6.063224 45 H 2.559667 3.873052 3.486729 8.044829 4.416084 46 H 2.756277 4.797542 4.168463 8.517324 5.049756 47 H 2.702843 4.532565 4.420773 9.432605 5.596547 48 H 3.435154 5.726782 5.396694 10.188777 6.502492 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967754 8.999350 8.948746 7.848952 6.649165 27 C 8.626411 9.519899 9.267741 8.056529 6.988397 28 C 10.012707 10.904173 10.626537 9.394506 8.353500 29 C 10.779933 11.772542 11.621582 10.443297 9.318884 30 C 10.267464 11.363466 11.376514 10.290894 9.073314 31 C 8.911966 10.034645 10.110560 9.076335 7.823790 32 H 7.870868 8.303513 8.027304 7.276916 6.788530 33 H 9.013804 9.972188 10.032685 9.142585 8.093487 34 H 5.029110 5.919982 5.767523 4.660869 3.470313 35 H 6.798026 8.064150 8.383623 7.524476 6.151318 36 H 2.940065 4.261570 5.278893 5.290527 4.290615 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173514 8.950664 8.566806 7.304548 6.340154 42 H 11.858482 12.838618 12.658133 11.460025 10.359180 43 H 11.003506 12.152392 12.248221 11.207622 9.956463 44 H 7.008759 8.164218 8.485005 7.726922 6.498097 45 H 5.334777 6.432236 6.740323 6.042854 4.862303 46 H 6.414289 7.393185 7.255115 6.088661 4.861365 47 H 6.810867 7.960171 8.092007 7.109729 5.797917 48 H 7.817832 8.910149 8.888494 7.764000 6.487885 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505313 5.409701 6.183876 6.968697 7.043644 33 H 3.030663 3.512077 3.879364 3.860344 3.416330 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102167 36 H 7.271774 8.289729 9.586771 10.019101 9.199821 37 H 8.272262 9.072986 10.446404 11.099578 10.462146 38 H 9.974967 10.538945 11.924222 12.763889 12.310524 39 H 8.074745 8.095902 9.377900 10.519143 10.509581 40 H 5.839965 6.066711 7.409626 8.421519 8.264755 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740052 3.978428 4.908927 4.961399 4.031807 45 H 3.453183 4.464926 5.683817 6.108720 5.414065 46 H 3.329987 3.685400 4.785853 5.490958 5.257440 47 H 4.009112 4.748893 5.679455 6.002246 5.433259 48 H 2.665062 3.207689 3.966855 4.283290 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360995 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989126 4.939236 0.000000 35 H 2.822375 7.099864 4.712153 3.477652 0.000000 36 H 7.829594 8.735623 8.487378 5.170398 5.219459 37 H 9.082720 8.330946 9.187292 5.557948 6.815583 38 H 10.966893 9.052511 10.808156 6.942221 8.936790 39 H 9.373924 7.330117 9.424454 4.961407 8.060589 40 H 7.073567 6.440819 7.518557 2.702753 5.604250 41 H 3.371261 5.056066 4.098356 3.176403 4.531536 42 H 3.392062 7.725350 4.622345 6.934255 6.071687 43 H 2.137792 7.847871 3.938387 6.552724 4.573020 44 H 2.798015 5.163449 2.683089 3.642087 2.564054 45 H 4.096693 4.614388 3.792526 2.553046 3.056117 46 H 4.259935 7.311400 6.160078 2.614717 3.063811 47 H 4.433113 8.530624 6.745531 3.861261 2.517165 48 H 3.079326 7.764578 5.621800 3.716568 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324848 0.000000 38 H 4.726922 2.462430 0.000000 39 H 6.304288 4.964000 4.308053 0.000000 40 H 4.757451 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731385 9.990719 7.242124 5.376630 42 H 11.087236 12.184099 13.834456 11.493618 9.442180 43 H 9.715361 11.115010 13.068763 11.478061 9.187952 44 H 5.965128 7.011276 8.965112 8.253667 6.074912 45 H 4.771744 5.428777 7.244230 6.627713 4.575791 46 H 5.813795 6.860505 8.424265 6.308063 3.967222 47 H 5.432617 7.011652 8.900194 7.514949 5.116647 48 H 6.732038 8.111480 9.907128 8.017529 5.634201 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958046 4.510630 0.000000 45 H 4.539419 7.164354 6.068056 1.773115 0.000000 46 H 3.523769 6.454826 6.092446 4.758595 4.400916 47 H 4.916922 6.925444 6.014079 4.910572 4.845287 48 H 3.563210 5.188128 4.585724 4.419877 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432201319 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888114995 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000017 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2036 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2771. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2354 79. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000276 -0.000003001 -0.000001851 2 9 -0.000000531 -0.000001609 -0.000000958 3 9 0.000002124 0.000002573 0.000001280 4 8 0.000000654 0.000000737 0.000000405 5 7 -0.000002080 0.000000614 0.000000890 6 7 -0.000002345 0.000001542 0.000001250 7 7 -0.000002715 0.000002218 0.000001864 8 7 0.000000381 -0.000000845 -0.000000670 9 7 0.000000099 0.000002079 0.000001234 10 6 -0.000002750 0.000002285 0.000001893 11 6 -0.000002422 0.000001014 0.000001111 12 6 -0.000001366 -0.000000299 0.000000013 13 6 0.000000002 -0.000000172 -0.000000134 14 6 0.000000804 -0.000001256 -0.000000990 15 6 0.000002277 -0.000001205 -0.000001150 16 6 0.000000501 -0.000001711 -0.000001040 17 6 -0.000000325 -0.000002562 -0.000001518 18 6 0.000000051 -0.000001363 -0.000000902 19 6 0.000000326 0.000001353 0.000001089 20 6 0.000000030 -0.000000637 -0.000000474 21 6 -0.000000690 -0.000001043 -0.000000536 22 6 -0.000000830 -0.000000258 -0.000000055 23 6 0.000000088 0.000000767 0.000000376 24 6 0.000000826 0.000001159 0.000000475 25 6 0.000000736 0.000000499 0.000000153 26 6 0.000000529 0.000000121 0.000000008 27 6 0.000001133 0.000001213 0.000000636 28 6 0.000001448 0.000001563 0.000000693 29 6 0.000001116 0.000000802 0.000000330 30 6 0.000000408 -0.000000269 -0.000000197 31 6 0.000000184 -0.000000566 -0.000000445 32 1 -0.000003020 0.000003081 0.000002452 33 1 -0.000002330 0.000000698 0.000000770 34 1 0.000000552 0.000000477 0.000000158 35 1 0.000000360 -0.000002011 -0.000001320 36 1 -0.000000728 -0.000003110 -0.000001877 37 1 -0.000001282 -0.000001879 -0.000000940 38 1 -0.000001215 -0.000000644 -0.000000161 39 1 0.000001427 0.000001984 0.000001024 40 1 0.000001366 0.000000731 0.000000261 41 1 0.000001465 0.000001816 0.000000912 42 1 0.000001356 0.000001081 0.000000456 43 1 0.000000149 -0.000000874 -0.000000576 44 1 -0.000001841 -0.000001037 -0.000000307 45 1 -0.000001705 -0.000000647 -0.000000140 46 1 0.000002722 -0.000000450 -0.000000735 47 1 0.000002737 -0.000001957 -0.000001693 48 1 0.000002599 -0.000001001 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003110 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 0.000000223 RMS 0.000000041 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 108 DE= 5.23D-11 DEPred=-1.21D-11 R=-4.33D+00 Trust test=-4.33D+00 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00207 0.00281 0.00325 0.00442 0.00793 Eigenvalues --- 0.00891 0.00971 0.01499 0.01618 0.01655 Eigenvalues --- 0.01812 0.01901 0.02049 0.02065 0.02125 Eigenvalues --- 0.02138 0.02161 0.02171 0.02183 0.02194 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02243 0.02290 0.02316 0.02445 Eigenvalues --- 0.02492 0.02582 0.03205 0.03556 0.04688 Eigenvalues --- 0.04813 0.04892 0.05285 0.05534 0.05575 Eigenvalues --- 0.05638 0.06087 0.06452 0.06765 0.07292 Eigenvalues --- 0.07409 0.08467 0.08576 0.09383 0.12851 Eigenvalues --- 0.15374 0.15732 0.15816 0.15933 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16009 0.16017 Eigenvalues --- 0.16038 0.16111 0.16173 0.17152 0.18649 Eigenvalues --- 0.19418 0.20584 0.21379 0.22022 0.22162 Eigenvalues --- 0.22713 0.22973 0.23477 0.23714 0.24017 Eigenvalues --- 0.24389 0.24726 0.24945 0.24972 0.25081 Eigenvalues --- 0.25188 0.25368 0.25831 0.25924 0.27863 Eigenvalues --- 0.28252 0.29630 0.30005 0.30228 0.30719 Eigenvalues --- 0.31975 0.33729 0.34397 0.34469 0.34596 Eigenvalues --- 0.34635 0.34878 0.34903 0.35025 0.35294 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35459 Eigenvalues --- 0.35657 0.35918 0.36108 0.36699 0.37074 Eigenvalues --- 0.41233 0.41450 0.42292 0.42665 0.42824 Eigenvalues --- 0.43216 0.44238 0.45382 0.46250 0.46550 Eigenvalues --- 0.46851 0.46975 0.47207 0.47438 0.47844 Eigenvalues --- 0.48034 0.48671 0.49361 0.51927 0.52509 Eigenvalues --- 0.53624 0.54337 0.54802 0.56195 0.59529 Eigenvalues --- 0.64148 0.67530 1.25903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-3.87373428D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07153209D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 -0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 -0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 -0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11266 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 -0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 -0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 -0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00001 -0.00001 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 -0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09593 0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55337 -0.00000 0.00000 -0.00003 -0.00003 -1.55340 D15 2.59041 -0.00000 0.00000 -0.00003 -0.00003 2.59038 D16 0.54158 -0.00000 0.00000 -0.00003 -0.00003 0.54155 D17 1.48100 -0.00000 0.00000 -0.00003 -0.00003 1.48097 D18 -0.65840 -0.00000 0.00000 -0.00003 -0.00003 -0.65843 D19 -2.70723 -0.00000 0.00000 -0.00003 -0.00003 -2.70726 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00001 0.00001 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00002 -0.00002 0.94593 D31 3.06815 -0.00000 0.00000 -0.00002 -0.00002 3.06814 D32 -1.10194 -0.00000 0.00000 -0.00002 -0.00002 -1.10196 D33 3.06661 -0.00000 0.00000 -0.00001 -0.00001 3.06660 D34 -1.09437 -0.00000 0.00000 -0.00001 -0.00001 -1.09438 D35 1.01872 -0.00000 0.00000 -0.00001 -0.00001 1.01871 D36 -1.11841 -0.00000 0.00000 -0.00001 -0.00001 -1.11842 D37 1.00379 -0.00000 0.00000 -0.00001 -0.00001 1.00378 D38 3.11689 0.00000 0.00000 -0.00001 -0.00001 3.11688 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00001 0.00001 -0.03433 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00001 0.00001 2.04067 D51 -1.06194 -0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00001 0.00001 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00002 0.00002 2.33834 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00002 0.00002 -1.81009 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00002 0.00002 0.27575 D68 -2.86784 -0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 -0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00003 0.00003 2.85480 D74 -0.28468 0.00000 0.00000 0.00003 0.00003 -0.28465 D75 -0.29985 0.00000 0.00000 0.00004 0.00004 -0.29982 D76 2.84389 0.00000 0.00000 0.00004 0.00004 2.84392 D77 3.13309 -0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02811 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03254 D103 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.966401D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995288 7.984983 6.706996 2 9 0 -2.013257 10.796968 2.824110 3 9 0 2.464982 9.474890 0.055322 4 8 0 1.049347 8.394190 4.508630 5 7 0 1.082640 11.161250 5.094719 6 7 0 2.109820 10.877145 5.922008 7 7 0 2.698328 12.493187 4.451705 8 7 0 -0.529508 7.361463 6.476906 9 7 0 3.814730 4.262558 11.911973 10 6 0 3.050890 11.702702 5.498340 11 6 0 1.451442 12.117180 4.223882 12 6 0 -0.144335 10.404390 5.144984 13 6 0 -0.083831 9.167767 4.205476 14 6 0 -1.387563 8.322391 4.373126 15 6 0 -1.376802 7.100113 3.447922 16 6 0 -1.519751 7.874612 5.800606 17 6 0 -2.201349 7.297025 8.062444 18 6 0 -0.888213 7.035641 7.764942 19 6 0 3.015745 4.734980 11.210635 20 6 0 0.111601 6.450100 8.664306 21 6 0 -0.089931 6.416659 10.052580 22 6 0 0.857124 5.851865 10.892017 23 6 0 2.034209 5.314816 10.349166 24 6 0 2.251444 5.349860 8.964347 25 6 0 1.294795 5.913970 8.134135 26 6 0 0.063568 9.644278 2.769428 27 6 0 1.204409 9.322821 2.034215 28 6 0 1.351641 9.799473 0.739520 29 6 0 0.395567 10.598713 0.128769 30 6 0 -0.748006 10.925733 0.851692 31 6 0 -0.893009 10.448041 2.145212 32 1 0 4.024826 11.739381 5.967523 33 1 0 0.788591 12.503991 3.463067 34 1 0 0.848971 7.941042 5.352916 35 1 0 -2.242252 8.957274 4.125860 36 1 0 -2.739497 7.104860 8.980141 37 1 0 -0.985624 6.851319 10.484958 38 1 0 0.697351 5.831350 11.965098 39 1 0 3.163212 4.933219 8.548635 40 1 0 1.454097 5.936186 7.061432 41 1 0 1.973092 8.705224 2.482043 42 1 0 0.544955 10.954404 -0.884960 43 1 0 -1.528252 11.547353 0.425289 44 1 0 -0.975335 11.056847 4.874950 45 1 0 -0.275457 10.079375 6.178275 46 1 0 -0.498786 6.482921 3.651677 47 1 0 -2.274113 6.495444 3.601929 48 1 0 -1.346571 7.413063 2.401009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893716 0.000000 3 F 8.733793 5.428508 0.000000 4 O 4.621616 4.241520 4.796238 0.000000 5 N 5.414574 3.856546 5.490920 2.828645 0.000000 6 N 5.919707 5.157826 6.042390 3.047508 1.349156 7 N 7.604440 5.265478 5.337861 4.418616 2.190427 8 N 2.553779 5.229448 7.393936 2.726429 4.352913 9 N 9.344762 12.619556 13.021921 8.917803 10.076270 10 C 7.199899 5.798055 5.910405 3.991486 2.080886 11 C 6.558530 3.963138 5.038438 3.755452 1.344684 12 C 4.052325 3.005568 5.794581 2.422958 1.442509 13 C 4.016611 2.878394 4.880016 1.405139 2.474951 14 C 2.854046 2.985712 5.900321 2.441730 3.831673 15 C 3.744871 3.802756 5.648770 2.947191 5.025299 16 C 1.735204 4.200386 7.172676 2.922229 4.251200 17 C 1.714895 6.302787 9.520071 4.939675 5.875731 18 C 2.541705 6.310716 8.753976 4.025340 5.294810 19 C 8.183996 11.505319 12.133059 7.885012 9.079552 20 C 3.979910 7.584074 9.423501 4.682787 5.989975 21 C 4.700391 8.668165 10.762228 5.995329 6.961786 22 C 6.075003 9.888592 11.538869 6.873717 7.864420 23 C 6.759514 10.151967 11.111031 6.675654 7.918048 24 C 6.290286 9.249928 9.819990 5.528688 7.079010 25 C 4.972990 7.936198 8.905993 4.399548 6.067702 26 C 5.254931 2.375896 3.627928 2.357818 2.957480 27 C 6.423562 3.626350 2.351210 2.647476 3.572301 28 C 7.602562 4.082040 1.346480 4.033906 4.571057 29 C 7.848730 3.620304 2.356024 4.946770 5.044718 30 C 6.926967 2.346885 3.614200 4.797123 4.627096 31 C 5.594292 1.355584 4.073177 3.684670 3.620974 32 H 7.995269 6.872236 6.520365 4.708731 3.122896 33 H 6.727723 3.342536 4.857825 4.248725 2.133473 34 H 4.076001 4.769017 5.747060 0.978934 3.238983 35 H 2.859140 2.265274 6.244618 3.361279 4.105010 36 H 2.450966 7.214971 10.599813 6.001009 6.794081 37 H 4.426843 8.678293 11.294562 6.499081 7.204714 38 H 6.776529 10.749996 12.579455 7.892462 8.703930 39 H 7.115618 9.692759 9.656639 5.724368 7.419345 40 H 4.911234 7.321519 7.913906 3.566848 5.595287 41 H 6.561537 4.514795 2.592937 2.248800 3.694732 42 H 8.887552 4.508484 2.599922 5.991654 6.007366 43 H 7.369024 2.559814 4.514188 5.767159 5.363712 44 H 4.107670 2.313172 6.129207 3.365007 2.072308 45 H 3.473255 3.845167 6.735426 2.717107 2.046699 46 H 4.221810 4.646449 5.538012 2.604617 5.144904 47 H 3.518560 4.379059 6.626805 3.933539 5.938515 48 H 4.646169 3.474809 4.927608 3.338428 5.215942 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431025 6.391789 0.000000 9 N 9.085106 11.164462 7.616795 0.000000 10 C 1.321610 1.358164 5.711672 9.852608 0.000000 11 C 2.203357 1.322123 5.622911 11.242196 2.086688 12 C 2.430737 3.595059 3.343917 9.959339 3.466978 13 C 3.268113 4.342748 2.936113 9.932268 4.233659 14 C 4.599727 5.839197 2.466888 10.018998 5.691438 15 C 5.704700 6.833705 3.156098 10.326853 6.707645 16 C 4.712083 6.398669 1.304333 8.879889 5.969623 17 C 5.998742 8.002773 2.305024 7.760159 7.319196 18 C 5.209776 7.322953 1.376178 6.856058 6.514252 19 C 8.155762 10.294351 6.471122 1.163372 9.010033 20 C 5.577795 7.807437 2.454857 5.389420 6.800926 21 C 6.465019 8.721720 3.724423 4.831549 7.651674 22 C 7.177999 9.432646 4.867734 3.509079 8.254493 23 C 7.109496 9.313974 5.075017 2.592271 8.085125 24 C 6.310845 8.461133 4.238821 3.509215 7.280860 25 C 5.494622 7.669178 2.858273 4.832111 6.598538 26 C 3.955486 4.229457 4.394130 11.252567 4.539621 27 C 4.283763 4.257614 5.156636 11.401322 4.590587 28 C 5.347373 4.780166 6.511545 12.710152 5.399639 29 C 6.047959 5.251621 7.185708 13.808745 6.091127 30 C 5.820450 5.224388 6.662942 13.694754 6.051994 31 C 4.844100 4.732889 5.331292 12.482493 5.326536 32 H 2.100660 2.150703 6.337791 9.554241 1.081679 33 H 3.230893 2.150493 6.104606 12.184530 3.146807 34 H 3.245660 4.995432 1.870687 8.083823 4.361157 35 H 5.084544 6.084258 3.317759 10.924786 6.118695 36 H 6.862811 8.894422 3.349042 7.722189 8.172617 37 H 6.827119 9.044464 4.066051 5.637504 8.043365 38 H 7.998378 10.238899 5.828094 3.490269 9.046042 39 H 6.583240 8.611276 4.881046 3.490889 7.425821 40 H 5.112859 7.166104 2.511528 5.648130 6.184312 41 H 4.070540 4.330612 4.901798 10.585485 4.386864 42 H 6.984955 5.956918 8.262007 14.806543 6.898274 43 H 6.625607 5.913596 7.425714 14.613679 6.835826 44 H 3.262945 3.967116 4.052270 10.891592 4.125073 45 H 2.528173 4.201301 2.746046 9.134566 3.763255 46 H 5.591818 6.854552 2.958834 9.579610 6.576966 47 H 6.618228 7.837105 3.472626 10.541187 7.685543 48 H 6.028594 6.809863 4.157306 11.270455 6.879835 11 12 13 14 15 11 C 0.000000 12 C 2.515668 0.000000 13 C 3.325123 1.554211 0.000000 14 C 4.741587 2.544818 1.562844 0.000000 15 C 5.811372 3.913724 2.553596 1.532998 0.000000 16 C 5.414187 2.953198 2.505704 1.501892 2.481009 17 C 7.163193 4.732715 4.781188 3.914677 4.691745 18 C 6.620811 4.331975 4.226440 3.661898 4.345059 19 C 10.283902 8.883718 8.850380 8.888767 9.227570 20 C 7.323137 5.299768 5.225426 4.916014 5.463381 21 C 8.297319 6.323722 6.461986 6.129590 6.763480 22 C 9.169047 7.399783 7.522661 7.323801 7.871664 23 C 9.172288 7.598245 7.554882 7.514458 7.902496 24 C 8.301122 6.773150 6.532747 6.569447 6.830703 25 C 7.334469 5.583009 5.284143 5.209676 5.523129 26 C 3.186985 2.502850 1.520205 2.534760 3.001299 27 C 3.558667 3.558902 2.529422 3.631760 3.688041 28 C 4.185989 4.691693 3.804272 4.784151 4.697488 29 C 4.493391 5.048928 4.347065 5.135733 5.137925 30 C 4.198665 4.366758 3.844404 4.425711 4.665958 31 C 3.550119 3.092095 2.557061 3.118745 3.624876 32 H 3.131345 4.454288 5.157429 6.596353 7.553064 33 H 1.080664 2.847371 3.527419 4.801003 5.821603 34 H 4.367817 2.664203 1.921352 2.471335 3.047988 35 H 4.861892 2.744815 2.170121 1.093028 2.158159 36 H 8.081418 5.685964 5.839998 4.953251 5.697579 37 H 8.536373 6.468957 6.753596 6.299215 7.052291 38 H 10.000337 8.254398 8.482550 8.257735 8.857435 39 H 8.558209 7.242818 6.880241 7.044922 7.164107 40 H 6.801205 5.117871 4.578736 4.582139 4.735628 41 H 3.866208 3.802882 2.723067 3.875145 3.838110 42 H 5.317333 6.094084 5.431388 6.189473 6.109220 43 H 4.861336 5.049466 4.694528 5.099567 5.379330 44 H 2.727167 1.090495 2.193536 2.810517 4.225320 45 H 3.309756 1.091108 2.181670 2.753604 4.188531 46 H 5.989631 4.211118 2.772594 2.166578 1.092407 47 H 6.772777 4.711351 3.507551 2.172200 1.092936 48 H 5.768922 4.233534 2.815954 2.172051 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726347 6.610087 5.692691 0.000000 20 C 3.590449 2.535598 1.466745 4.226048 0.000000 21 C 4.716917 3.032124 2.500736 3.716767 1.403224 22 C 5.971893 4.410128 3.771753 2.451243 2.424125 23 C 6.314474 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942899 3.760037 2.451131 2.424765 25 C 4.148632 3.760453 2.481929 3.717061 1.403020 26 C 3.850539 6.217352 5.715421 10.201496 6.704824 27 C 4.868681 7.214054 6.515481 10.418057 7.307863 28 C 6.128995 8.515351 7.874788 11.750004 8.692425 29 C 6.577150 8.977100 8.523774 12.808453 9.494579 30 C 5.864868 8.202114 7.933820 12.641161 9.044731 31 C 4.514116 6.830395 6.574638 11.406109 7.713064 32 H 6.760668 7.930226 7.035186 8.807389 7.110729 33 H 5.676591 7.563499 7.156861 11.195649 8.010044 34 H 2.411572 4.130466 3.107318 7.020442 3.705661 35 H 2.121070 4.272563 4.332322 9.781019 5.694211 36 H 3.491381 1.081063 2.215570 6.611674 2.942315 37 H 4.824477 2.746856 2.727994 4.584370 2.163250 38 H 6.862319 5.077536 4.648187 2.673236 3.408985 39 H 6.175241 5.882387 4.631241 2.673441 3.409786 40 H 3.767088 4.026934 2.681444 4.593204 2.153046 41 H 4.889041 7.109842 6.235671 9.645635 6.838940 42 H 7.644927 10.048614 9.603722 13.823511 10.567168 43 H 6.510232 8.766098 8.639195 13.541788 9.826113 44 H 3.358548 5.079320 4.952751 9.799777 6.063231 45 H 2.559664 3.873064 3.486732 8.044826 4.416085 46 H 2.756278 4.797536 4.168465 8.517340 5.049762 47 H 2.702841 4.532551 4.420770 9.432616 5.596548 48 H 3.435154 5.726776 5.396695 10.188790 6.502496 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403082 0.000000 24 C 2.793626 2.431471 1.402192 0.000000 25 C 2.418800 2.793085 2.410826 1.386597 0.000000 26 C 7.967772 8.999365 8.948748 7.848939 6.649150 27 C 8.626429 9.519916 9.267744 8.056515 6.988380 28 C 10.012725 10.904190 10.626540 9.394493 8.353485 29 C 10.779950 11.772558 11.621585 10.443284 9.318869 30 C 10.267481 11.363481 11.376516 10.290881 9.073301 31 C 8.911984 10.034660 10.110562 9.076323 7.823777 32 H 7.870851 8.303483 8.027227 7.276800 6.788423 33 H 9.013829 9.972201 10.032655 9.142517 8.093423 34 H 5.029127 5.919997 5.767526 4.660857 3.470296 35 H 6.798031 8.064154 8.383624 7.524473 6.151314 36 H 2.940059 4.261566 5.278897 5.290535 4.290624 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159207 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173532 8.950681 8.566809 7.304533 6.340136 42 H 11.858499 12.838635 12.658136 11.460012 10.359165 43 H 11.003523 12.152407 12.248223 11.207610 9.956450 44 H 7.008791 8.164242 8.485005 7.726900 6.498074 45 H 5.334806 6.432258 6.740320 6.042826 4.862271 46 H 6.414290 7.393189 7.255128 6.088683 4.861385 47 H 6.810856 7.960165 8.092016 7.109751 5.797940 48 H 7.817833 8.910153 8.888504 7.764015 6.487899 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397743 1.386510 32 H 5.505346 5.409753 6.183945 6.968766 7.043698 33 H 3.030636 3.512032 3.879324 3.860323 3.416330 34 H 3.192535 3.612399 4.998987 5.878819 5.632028 35 H 2.762007 4.048218 5.009258 5.062523 4.102167 36 H 7.271779 8.289730 9.586772 10.019103 9.199826 37 H 8.272293 9.073016 10.446435 11.099609 10.462176 38 H 9.974991 10.538971 11.924249 12.763914 12.310548 39 H 8.074720 8.095875 9.377873 10.519118 10.509557 40 H 5.839933 6.066675 7.409593 8.421488 8.264727 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383432 2.165392 1.084902 44 H 2.740053 3.978430 4.908930 4.961400 4.031808 45 H 3.453184 4.464931 5.683824 6.108724 5.414066 46 H 3.329982 3.685388 4.785840 5.490947 5.257434 47 H 4.009110 4.748884 5.679444 6.002237 5.433256 48 H 2.665060 3.207680 3.966844 4.283280 3.885552 31 32 33 34 35 31 C 0.000000 32 H 6.361032 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428194 4.989106 4.939199 0.000000 35 H 2.822376 7.099867 4.712166 3.477650 0.000000 36 H 7.829600 8.735600 8.487410 5.170402 5.219458 37 H 9.082750 8.330965 9.187356 5.557975 6.815592 38 H 10.966916 9.052504 10.808191 6.942243 8.936796 39 H 9.373901 7.329963 9.424353 4.961384 8.060583 40 H 7.073540 6.440680 7.518457 2.702712 5.604244 41 H 3.371261 5.056114 4.098302 3.176403 4.531532 42 H 3.392062 7.725426 4.622328 6.934254 6.071685 43 H 2.137792 7.847924 3.938402 6.552723 4.573021 44 H 2.798016 5.163446 2.683109 3.642086 2.564064 45 H 4.096691 4.614377 3.792534 2.553042 3.056109 46 H 4.259932 7.311400 6.160049 2.614723 3.063811 47 H 4.433113 8.530624 6.745523 3.861264 2.517166 48 H 3.079325 7.764596 5.621782 3.716574 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324828 0.000000 38 H 4.726914 2.462428 0.000000 39 H 6.304299 4.963999 4.308053 0.000000 40 H 4.757465 4.302352 4.962821 2.477658 0.000000 41 H 8.185043 8.731415 9.990745 7.242095 5.376591 42 H 11.087237 12.184130 13.834482 11.493592 9.442150 43 H 9.715366 11.115040 13.068787 11.478038 9.187926 44 H 5.965154 7.011331 8.965149 8.253627 6.074867 45 H 4.771759 5.428831 7.244266 6.627667 4.575734 46 H 5.813787 6.860500 8.424266 6.308091 3.967254 47 H 5.432599 7.011629 8.900181 7.514982 5.116687 48 H 6.732029 8.111478 9.907130 8.017548 5.634222 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466470 5.958048 4.510631 0.000000 45 H 4.539426 7.164359 6.068055 1.773115 0.000000 46 H 3.523756 6.454814 6.092442 4.758602 4.400915 47 H 4.916911 6.925434 6.014077 4.910581 4.845281 48 H 3.563202 5.188117 4.585720 4.419883 4.745971 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326836 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8430504391 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7886418510 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000026 -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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2790. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3037 2934. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2790. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3103 1635. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000180 -0.000003069 -0.000001855 2 9 -0.000000349 -0.000001686 -0.000000992 3 9 0.000002274 0.000002568 0.000001172 4 8 0.000000675 0.000000748 0.000000091 5 7 -0.000002277 0.000001075 0.000000577 6 7 -0.000001847 0.000001381 0.000001303 7 7 -0.000002923 0.000002092 0.000001726 8 7 0.000000230 -0.000000827 -0.000000651 9 7 0.000000065 0.000002095 0.000001186 10 6 -0.000002696 0.000002219 0.000002150 11 6 -0.000002493 0.000001082 0.000001273 12 6 -0.000001544 -0.000000713 -0.000000147 13 6 0.000000291 0.000000017 -0.000000262 14 6 0.000000699 -0.000001413 -0.000000865 15 6 0.000002351 -0.000000961 -0.000000939 16 6 0.000000399 -0.000001719 -0.000001212 17 6 -0.000000508 -0.000002417 -0.000001692 18 6 0.000000124 -0.000001461 -0.000000722 19 6 0.000000241 0.000001422 0.000000992 20 6 0.000000060 -0.000000660 -0.000000253 21 6 -0.000000718 -0.000000937 -0.000000769 22 6 -0.000000329 -0.000000470 -0.000000176 23 6 -0.000000171 0.000000863 0.000000542 24 6 0.000000773 0.000001134 0.000000609 25 6 0.000000760 0.000000391 0.000000182 26 6 0.000000412 0.000000173 0.000000093 27 6 0.000001361 0.000001234 0.000000445 28 6 0.000001137 0.000001553 0.000001083 29 6 0.000001215 0.000000835 0.000000198 30 6 0.000000587 -0.000000299 -0.000000311 31 6 -0.000000141 -0.000000539 -0.000000171 32 1 -0.000002997 0.000003122 0.000002419 33 1 -0.000002299 0.000000693 0.000000865 34 1 0.000000641 0.000000256 0.000000465 35 1 0.000000300 -0.000001969 -0.000001358 36 1 -0.000000582 -0.000003153 -0.000001819 37 1 -0.000001293 -0.000001798 -0.000000947 38 1 -0.000001201 -0.000000598 -0.000000196 39 1 0.000001374 0.000001945 0.000001046 40 1 0.000001314 0.000000730 0.000000193 41 1 0.000001425 0.000001833 0.000000901 42 1 0.000001328 0.000001084 0.000000496 43 1 0.000000104 -0.000000871 -0.000000575 44 1 -0.000001893 -0.000000984 -0.000000512 45 1 -0.000001723 -0.000000511 -0.000000015 46 1 0.000002713 -0.000000465 -0.000000757 47 1 0.000002706 -0.000002024 -0.000001726 48 1 0.000002605 -0.000001002 -0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003153 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 0.000000394 RMS 0.000000081 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= -1.86D-11 DEPred=-1.97D-11 R= 9.48D-01 Trust test= 9.48D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00236 0.00296 0.00337 0.00490 0.00692 Eigenvalues --- 0.00896 0.00969 0.01491 0.01622 0.01655 Eigenvalues --- 0.01812 0.01901 0.02047 0.02065 0.02125 Eigenvalues --- 0.02138 0.02158 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02233 Eigenvalues --- 0.02239 0.02242 0.02290 0.02316 0.02439 Eigenvalues --- 0.02492 0.02607 0.03202 0.03558 0.04691 Eigenvalues --- 0.04817 0.04913 0.05281 0.05523 0.05563 Eigenvalues --- 0.05637 0.06084 0.06493 0.06742 0.07232 Eigenvalues --- 0.07387 0.08449 0.08562 0.09368 0.12827 Eigenvalues --- 0.15182 0.15715 0.15799 0.15916 0.15988 Eigenvalues --- 0.15999 0.16002 0.16004 0.16009 0.16017 Eigenvalues --- 0.16034 0.16120 0.16157 0.17054 0.18633 Eigenvalues --- 0.19341 0.20663 0.21282 0.22015 0.22187 Eigenvalues --- 0.22775 0.22970 0.23463 0.23716 0.23996 Eigenvalues --- 0.24399 0.24726 0.24936 0.24969 0.25083 Eigenvalues --- 0.25188 0.25373 0.25818 0.25917 0.27918 Eigenvalues --- 0.28129 0.29612 0.29962 0.30242 0.30721 Eigenvalues --- 0.31954 0.33738 0.34386 0.34469 0.34590 Eigenvalues --- 0.34636 0.34886 0.34898 0.35018 0.35293 Eigenvalues --- 0.35365 0.35393 0.35415 0.35431 0.35457 Eigenvalues --- 0.35657 0.35919 0.36102 0.36685 0.37067 Eigenvalues --- 0.41049 0.41426 0.42304 0.42662 0.42857 Eigenvalues --- 0.43144 0.44189 0.45381 0.46295 0.46531 Eigenvalues --- 0.46850 0.46978 0.47229 0.47414 0.47842 Eigenvalues --- 0.48033 0.48650 0.49378 0.51965 0.52624 Eigenvalues --- 0.53611 0.54360 0.54878 0.56182 0.59483 Eigenvalues --- 0.63891 0.67437 1.25855 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-9.79078594D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36023574D-03 Quartic linear search produced a step of -0.26603. Iteration 1 RMS(Cart)= 0.00000971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 -0.00000 -0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 0.00000 -0.00000 0.00000 0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 -0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 -0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 -0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 -0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 -0.00000 0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 -0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 -0.00000 -0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 -0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 -0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 -0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 -0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 -0.00000 0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 -0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 -0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 -0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05115 R37 2.65144 -0.00000 -0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 -0.00000 0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 0.00000 2.64976 R40 2.62029 -0.00000 -0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 -0.00000 0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 -0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 -0.00000 -0.00000 -0.00000 1.91559 A4 2.11266 0.00000 0.00000 -0.00000 0.00000 2.11266 A5 2.25087 -0.00000 -0.00000 0.00000 -0.00000 2.25087 A6 1.78648 0.00000 -0.00000 0.00000 0.00000 1.78648 A7 1.78450 0.00000 -0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 -0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 -0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 -0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 -0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 -0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 -0.00000 0.00000 1.86660 A18 1.93481 -0.00000 -0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 -0.00000 0.00000 -0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 -0.00000 -0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 -0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 -0.00000 0.00000 -0.00000 1.93980 A28 1.91415 0.00000 -0.00000 0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91402 A31 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 -0.00000 0.00000 0.00000 1.92831 A36 1.89760 -0.00000 -0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 -0.00000 -0.00000 -0.00000 1.89459 A38 1.89237 -0.00000 -0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 -0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14515 0.00000 -0.00000 0.00000 0.00000 2.14515 A42 1.92651 0.00000 -0.00000 0.00000 0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 -0.00000 -0.00000 -0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 -0.00000 0.00000 -0.00000 2.08373 A47 2.20893 0.00000 -0.00000 0.00000 0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 -0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 -0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 0.00000 -0.00000 0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 -0.00000 0.00000 2.07812 A54 2.08857 0.00000 -0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 -0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 -0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 0.00000 -0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 -0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 -0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 -0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 -0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 -0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 -0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 0.00000 0.00000 -0.00000 0.00000 2.10186 A72 2.07041 -0.00000 -0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 -0.00000 -0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 -0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08159 -0.00000 -0.00000 -0.00000 -0.00000 2.08159 A81 2.08322 -0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 0.00000 -0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 -0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 -0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D3 0.00744 -0.00000 -0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 0.00000 0.00000 -0.00000 -0.00000 -0.82475 D7 -2.93202 -0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 -0.00000 -0.00000 -0.00000 3.06149 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 0.00000 -0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09593 D14 -1.55340 0.00000 0.00001 -0.00000 0.00000 -1.55340 D15 2.59038 0.00000 0.00001 -0.00000 0.00001 2.59038 D16 0.54155 0.00000 0.00001 -0.00000 0.00001 0.54155 D17 1.48097 0.00000 0.00001 -0.00001 0.00000 1.48097 D18 -0.65843 0.00000 0.00001 -0.00001 0.00000 -0.65843 D19 -2.70726 0.00000 0.00001 -0.00001 0.00000 -2.70726 D20 -0.00448 -0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 -0.00000 -0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 -0.00000 -0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 -0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 -0.00000 -0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 -0.00000 -0.00000 -0.00000 -0.00000 3.13458 D28 0.01492 0.00000 0.00000 -0.00000 0.00000 0.01492 D29 -3.13813 0.00000 -0.00000 0.00000 0.00000 -3.13813 D30 0.94593 0.00000 0.00000 -0.00001 -0.00000 0.94593 D31 3.06814 0.00000 0.00000 -0.00001 -0.00000 3.06813 D32 -1.10196 0.00000 0.00000 -0.00001 -0.00000 -1.10196 D33 3.06660 -0.00000 0.00000 -0.00001 -0.00001 3.06659 D34 -1.09438 0.00000 0.00000 -0.00001 -0.00001 -1.09439 D35 1.01871 0.00000 0.00000 -0.00001 -0.00001 1.01870 D36 -1.11842 -0.00000 0.00000 -0.00001 -0.00001 -1.11843 D37 1.00378 0.00000 0.00000 -0.00001 -0.00001 1.00378 D38 3.11688 0.00000 0.00000 -0.00001 -0.00001 3.11687 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 0.00000 0.00000 -0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 -0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 -0.00000 0.00000 -1.06535 D48 -0.03433 -0.00000 -0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 -0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 -0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 -0.00000 0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 -0.00000 -0.00000 -0.00000 -2.14163 D53 1.03894 -0.00000 -0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 0.00000 -1.11334 D58 0.98309 -0.00000 0.00000 -0.00000 0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33834 -0.00000 -0.00000 0.00000 -0.00000 2.33834 D64 -0.80525 -0.00000 -0.00000 0.00000 0.00000 -0.80525 D65 -1.81009 -0.00000 -0.00000 0.00000 -0.00000 -1.81009 D66 1.32951 -0.00000 -0.00000 0.00000 0.00000 1.32951 D67 0.27575 -0.00000 -0.00000 0.00000 -0.00000 0.27575 D68 -2.86784 0.00000 -0.00000 0.00000 0.00000 -2.86783 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 -0.00000 0.00000 3.13998 D71 3.10082 0.00000 -0.00000 0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 -0.00000 -0.00000 -0.00000 -0.02834 D73 2.85480 -0.00000 -0.00001 -0.00000 -0.00001 2.85479 D74 -0.28465 -0.00000 -0.00001 -0.00000 -0.00001 -0.28465 D75 -0.29982 -0.00000 -0.00001 0.00000 -0.00001 -0.29982 D76 2.84392 -0.00000 -0.00001 0.00000 -0.00001 2.84391 D77 3.13310 0.00000 -0.00000 0.00000 0.00000 3.13310 D78 -0.02811 -0.00000 -0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 -0.00000 0.00000 0.00000 -0.01063 D80 3.11135 -0.00000 -0.00000 -0.00000 -0.00000 3.11135 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 -0.00000 -0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 -0.00000 -0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 -0.00000 0.00000 -0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 -0.00000 0.00000 0.00660 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 -0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 -0.00000 -0.00000 0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 -0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 -0.00000 0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 0.00000 0.00000 0.00000 0.00000 0.03254 D103 0.00103 0.00000 -0.00000 0.00000 0.00000 0.00103 D104 3.13714 -0.00000 -0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 -0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 -0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 -0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 -0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 -0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 -0.00000 0.00000 0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D121 3.13075 -0.00000 -0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 -0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.166158D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995288 7.984981 6.706994 2 9 0 -2.013261 10.796962 2.824108 3 9 0 2.464988 9.474904 0.055326 4 8 0 1.049345 8.394186 4.508627 5 7 0 1.082637 11.161245 5.094724 6 7 0 2.109815 10.877135 5.922015 7 7 0 2.698330 12.493179 4.451716 8 7 0 -0.529510 7.361458 6.476903 9 7 0 3.814734 4.262567 11.911971 10 6 0 3.050887 11.702692 5.498351 11 6 0 1.451443 12.117175 4.223890 12 6 0 -0.144340 10.404385 5.144982 13 6 0 -0.083833 9.167763 4.205474 14 6 0 -1.387564 8.322387 4.373123 15 6 0 -1.376803 7.100110 3.447918 16 6 0 -1.519752 7.874607 5.800603 17 6 0 -2.201348 7.297028 8.062443 18 6 0 -0.888213 7.035641 7.764940 19 6 0 3.015748 4.734987 11.210634 20 6 0 0.111602 6.450102 8.664305 21 6 0 -0.089923 6.416675 10.052580 22 6 0 0.857133 5.851883 10.892017 23 6 0 2.034211 5.314821 10.349164 24 6 0 2.251439 5.349850 8.964344 25 6 0 1.294789 5.913959 8.134132 26 6 0 0.063567 9.644277 2.769427 27 6 0 1.204410 9.322825 2.034216 28 6 0 1.351644 9.799482 0.739522 29 6 0 0.395569 10.598721 0.128771 30 6 0 -0.748007 10.925736 0.851693 31 6 0 -0.893011 10.448039 2.145211 32 1 0 4.024823 11.739368 5.967536 33 1 0 0.788594 12.503989 3.463074 34 1 0 0.848971 7.941037 5.352914 35 1 0 -2.242253 8.957270 4.125857 36 1 0 -2.739493 7.104865 8.980143 37 1 0 -0.985610 6.851346 10.484958 38 1 0 0.697366 5.831380 11.965099 39 1 0 3.163202 4.933199 8.548632 40 1 0 1.454085 5.936165 7.061428 41 1 0 1.973094 8.705229 2.482044 42 1 0 0.544958 10.954415 -0.884956 43 1 0 -1.528253 11.547354 0.425290 44 1 0 -0.975336 11.056844 4.874943 45 1 0 -0.275468 10.079371 6.178273 46 1 0 -0.498788 6.482918 3.651672 47 1 0 -2.274114 6.495440 3.601924 48 1 0 -1.346572 7.413061 2.401005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893712 0.000000 3 F 8.733795 5.428508 0.000000 4 O 4.621615 4.241520 4.796237 0.000000 5 N 5.414567 3.856551 5.490917 2.828645 0.000000 6 N 5.919698 5.157830 6.042387 3.047507 1.349157 7 N 7.604434 5.265486 5.337854 4.418613 2.190427 8 N 2.553779 5.229447 7.393938 2.726429 4.352908 9 N 9.344761 12.619553 13.021917 8.917800 10.076258 10 C 7.199891 5.798061 5.910401 3.991483 2.080886 11 C 6.558525 3.963146 5.038431 3.755450 1.344683 12 C 4.052321 3.005568 5.794577 2.422959 1.442510 13 C 4.016610 2.878394 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900324 2.441730 3.831673 15 C 3.744873 3.802753 5.648778 2.947191 5.025299 16 C 1.735205 4.200384 7.172678 2.922229 4.251198 17 C 1.714895 6.302783 9.520072 4.939674 5.875721 18 C 2.541705 6.310713 8.753977 4.025339 5.294801 19 C 8.183996 11.505316 12.133056 7.885009 9.079541 20 C 3.979910 7.584071 9.423501 4.682786 5.989965 21 C 4.700391 8.668157 10.762222 5.995323 6.961765 22 C 6.075004 9.888585 11.538863 6.873712 7.864399 23 C 6.759513 10.151964 11.111029 6.675651 7.918037 24 C 6.290286 9.249929 9.819994 5.528691 7.079009 25 C 4.972989 7.936200 8.905998 4.399551 6.067703 26 C 5.254930 2.375896 3.627928 2.357818 2.957482 27 C 6.423562 3.626350 2.351210 2.647476 3.572299 28 C 7.602563 4.082040 1.346480 4.033905 4.571055 29 C 7.848730 3.620304 2.356024 4.946770 5.044718 30 C 6.926967 2.346885 3.614200 4.797123 4.627098 31 C 5.594291 1.355584 4.073177 3.684670 3.620977 32 H 7.995259 6.872242 6.520361 4.708729 3.122896 33 H 6.727721 3.342546 4.857818 4.248725 2.133473 34 H 4.076002 4.769018 5.747060 0.978935 3.238981 35 H 2.859139 2.265272 6.244621 3.361279 4.105010 36 H 2.450967 7.214967 10.599814 6.001008 6.794069 37 H 4.426844 8.678282 11.294553 6.499072 7.204686 38 H 6.776530 10.749987 12.579446 7.892454 8.703904 39 H 7.115617 9.692763 9.656647 5.724374 7.419351 40 H 4.911232 7.321524 7.913916 3.566858 5.595298 41 H 6.561538 4.514795 2.592937 2.248800 3.694729 42 H 8.887553 4.508484 2.599922 5.991654 6.007366 43 H 7.369023 2.559814 4.514188 5.767159 5.363715 44 H 4.107671 2.313169 6.129198 3.365007 2.072307 45 H 3.473246 3.845163 6.735425 2.717112 2.046699 46 H 4.221813 4.646447 5.538019 2.604617 5.144904 47 H 3.518564 4.379056 6.626813 3.933539 5.938515 48 H 4.646171 3.474806 4.927616 3.338427 5.215943 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431018 6.391783 0.000000 9 N 9.085089 11.164441 7.616794 0.000000 10 C 1.321610 1.358164 5.711665 9.852586 0.000000 11 C 2.203357 1.322123 5.622907 11.242180 2.086689 12 C 2.430738 3.595059 3.343915 9.959334 3.466979 13 C 3.268112 4.342748 2.936112 9.932265 4.233659 14 C 4.599725 5.839197 2.466887 10.018997 5.691437 15 C 5.704699 6.833705 3.156099 10.326854 6.707644 16 C 4.712078 6.398665 1.304333 8.879888 5.969618 17 C 5.998728 8.002761 2.305024 7.760159 7.319182 18 C 5.209763 7.322941 1.376178 6.856057 6.514239 19 C 8.155745 10.294331 6.471121 1.163372 9.010012 20 C 5.577780 7.807422 2.454857 5.389419 6.800909 21 C 6.464992 8.721693 3.724422 4.831549 7.651645 22 C 7.177972 9.432618 4.867733 3.509080 8.254463 23 C 7.109480 9.313955 5.075017 2.592271 8.085104 24 C 6.310840 8.461127 4.238821 3.509214 7.280853 25 C 5.494620 7.669175 2.858274 4.832110 6.598534 26 C 3.955487 4.229458 4.394130 11.252563 4.539623 27 C 4.283763 4.257611 5.156637 11.401318 4.590585 28 C 5.347373 4.780162 6.511546 12.710148 5.399638 29 C 6.047961 5.251622 7.185709 13.808742 6.091129 30 C 5.820453 5.224393 6.662942 13.694750 6.051998 31 C 4.844103 4.732895 5.331291 12.482489 5.326540 32 H 2.100660 2.150703 6.337783 9.554214 1.081679 33 H 3.230893 2.150493 6.104604 12.184517 3.146808 34 H 3.245655 4.995426 1.870687 8.083819 4.361150 35 H 5.084542 6.084259 3.317758 10.924784 6.118694 36 H 6.862795 8.894408 3.349041 7.722188 8.172600 37 H 6.827085 9.044430 4.066049 5.637504 8.043328 38 H 7.998345 10.238864 5.828092 3.490270 9.046004 39 H 6.583245 8.611278 4.881047 3.490888 7.425824 40 H 5.112869 7.166113 2.511530 5.648129 6.184321 41 H 4.070537 4.330605 4.901800 10.585482 4.386859 42 H 6.984956 5.956918 8.262008 14.806540 6.898275 43 H 6.625611 5.913603 7.425714 14.613675 6.835832 44 H 3.262946 3.967115 4.052272 10.891591 4.125074 45 H 2.528175 4.201302 2.746046 9.134565 3.763257 46 H 5.591816 6.854551 2.958835 9.579612 6.576964 47 H 6.618226 7.837105 3.472627 10.541190 7.685541 48 H 6.028593 6.809864 4.157307 11.270456 6.879835 11 12 13 14 15 11 C 0.000000 12 C 2.515668 0.000000 13 C 3.325123 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811373 3.913723 2.553596 1.532997 0.000000 16 C 5.414186 2.953197 2.505704 1.501892 2.481009 17 C 7.163184 4.732709 4.781186 3.914677 4.691748 18 C 6.620802 4.331970 4.226438 3.661898 4.345062 19 C 10.283888 8.883713 8.850377 8.888766 9.227572 20 C 7.323126 5.299763 5.225423 4.916014 5.463383 21 C 8.297297 6.323710 6.461979 6.129588 6.763483 22 C 9.169025 7.399772 7.522655 7.323799 7.871668 23 C 9.172275 7.598240 7.554879 7.514457 7.902498 24 C 8.301120 6.773153 6.532748 6.569447 6.830704 25 C 7.334468 5.583013 5.284145 5.209677 5.523130 26 C 3.186987 2.502848 1.520204 2.534761 3.001300 27 C 3.558664 3.558899 2.529422 3.631762 3.688046 28 C 4.185986 4.691690 3.804272 4.784154 4.697493 29 C 4.493391 5.048925 4.347064 5.135736 5.137929 30 C 4.198668 4.366756 3.844404 4.425712 4.665960 31 C 3.550124 3.092093 2.557060 3.118745 3.624876 32 H 3.131345 4.454288 5.157428 6.596351 7.553063 33 H 1.080664 2.847371 3.527420 4.801006 5.821606 34 H 4.367813 2.664204 1.921353 2.471337 3.047990 35 H 4.861893 2.744814 2.170121 1.093028 2.158158 36 H 8.081407 5.685957 5.839995 4.953252 5.697584 37 H 8.536344 6.468939 6.753586 6.299211 7.052295 38 H 10.000309 8.254383 8.482541 8.257733 8.857439 39 H 8.558214 7.242826 6.880246 7.044923 7.164107 40 H 6.801215 5.117882 4.578744 4.582141 4.735626 41 H 3.866202 3.802880 2.723067 3.875148 3.838116 42 H 5.317333 6.094081 5.431388 6.189476 6.109225 43 H 4.861342 5.049464 4.694528 5.099567 5.379330 44 H 2.727165 1.090495 2.193535 2.810518 4.225319 45 H 3.309755 1.091108 2.181671 2.753601 4.188529 46 H 5.989632 4.211118 2.772594 2.166578 1.092407 47 H 6.772778 4.711350 3.507551 2.172200 1.092936 48 H 5.768924 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226048 0.000000 21 C 4.716915 3.032125 2.500736 3.716767 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760036 2.451131 2.424764 25 C 4.148632 3.760452 2.481929 3.717061 1.403020 26 C 3.850539 6.217350 5.715419 10.201493 6.704822 27 C 4.868682 7.214054 6.515481 10.418054 7.307862 28 C 6.128996 8.515351 7.874787 11.750001 8.692424 29 C 6.577151 8.977099 8.523773 12.808450 9.494578 30 C 5.864869 8.202112 7.933819 12.641158 9.044729 31 C 4.514116 6.830392 6.574636 11.406106 7.713062 32 H 6.760662 7.930210 7.035171 8.807364 7.110710 33 H 5.676591 7.563492 7.156855 11.195637 8.010036 34 H 2.411574 4.130466 3.107318 7.020439 3.705659 35 H 2.121070 4.272562 4.332321 9.781018 5.694210 36 H 3.491382 1.081063 2.215569 6.611673 2.942314 37 H 4.824475 2.746858 2.727994 4.584370 2.163250 38 H 6.862318 5.077537 4.648186 2.673236 3.408985 39 H 6.175241 5.882386 4.631241 2.673441 3.409786 40 H 3.767088 4.026931 2.681443 4.593204 2.153046 41 H 4.889043 7.109842 6.235671 9.645633 6.838940 42 H 7.644929 10.048614 9.603722 13.823508 10.567167 43 H 6.510232 8.766096 8.639194 13.541784 9.826111 44 H 3.358551 5.079319 4.952752 9.799776 6.063231 45 H 2.559661 3.873054 3.486727 8.044825 4.416081 46 H 2.756278 4.797540 4.168468 8.517343 5.049766 47 H 2.702842 4.532557 4.420774 9.432620 5.596553 48 H 3.435154 5.726779 5.396697 10.188792 6.502499 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967765 8.999359 8.948745 7.848941 6.649153 27 C 8.626423 9.519910 9.267741 8.056518 6.988384 28 C 10.012719 10.904184 10.626537 9.394495 8.353489 29 C 10.779944 11.772551 11.621582 10.443287 9.318873 30 C 10.267474 11.363475 11.376513 10.290883 9.073303 31 C 8.911977 10.034653 10.110559 9.076324 7.823779 32 H 7.870818 8.303448 8.027204 7.276791 6.788417 33 H 9.013811 9.972182 10.032644 9.142516 8.093424 34 H 5.029122 5.919991 5.767523 4.660858 3.470299 35 H 6.798028 8.064151 8.383623 7.524473 6.151315 36 H 2.940060 4.261566 5.278895 5.290533 4.290621 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173526 8.950676 8.566807 7.304537 6.340141 42 H 11.858493 12.838628 12.658134 11.460014 10.359169 43 H 11.003516 12.152400 12.248220 11.207612 9.956452 44 H 7.008784 8.164235 8.485004 7.726905 6.498080 45 H 5.334794 6.432249 6.740318 6.042832 4.862278 46 H 6.414295 7.393194 7.255131 6.088684 4.861386 47 H 6.810864 7.960172 8.092020 7.109751 5.797940 48 H 7.817836 8.910156 8.888506 7.764016 6.487900 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505347 5.409751 6.183944 6.968768 7.043702 33 H 3.030638 3.512028 3.879320 3.860323 3.416334 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048220 5.009260 5.062526 4.102168 36 H 7.271777 8.289730 9.586771 10.019103 9.199824 37 H 8.272282 9.073007 10.446425 11.099599 10.462166 38 H 9.974982 10.538962 11.924239 12.763905 12.310538 39 H 8.074726 8.095881 9.377880 10.519124 10.509563 40 H 5.839941 6.066685 7.409602 8.421497 8.264735 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740047 3.978423 4.908921 4.961391 4.031800 45 H 3.453184 4.464931 5.683822 6.108722 5.414063 46 H 3.329984 3.685393 4.785845 5.490951 5.257435 47 H 4.009112 4.748889 5.679450 6.002242 5.433258 48 H 2.665062 3.207686 3.966850 4.283285 3.885554 31 32 33 34 35 31 C 0.000000 32 H 6.361036 0.000000 33 H 2.965045 4.162949 0.000000 34 H 4.428195 4.989099 4.939197 0.000000 35 H 2.822376 7.099866 4.712170 3.477652 0.000000 36 H 7.829597 8.735581 8.487402 5.170401 5.219457 37 H 9.082740 8.330925 9.187331 5.557967 6.815588 38 H 10.966906 9.052461 10.808167 6.942235 8.936792 39 H 9.373906 7.329964 9.424358 4.961388 8.060584 40 H 7.073546 6.440688 7.518467 2.702721 5.604246 41 H 3.371261 5.056109 4.098297 3.176403 4.531534 42 H 3.392062 7.725429 4.622327 6.934255 6.071687 43 H 2.137792 7.847930 3.938409 6.552724 4.573022 44 H 2.798009 5.163447 2.683106 3.642088 2.564063 45 H 4.096689 4.614379 3.792533 2.553047 3.056103 46 H 4.259932 7.311398 6.160051 2.614725 3.063811 47 H 4.433113 8.530622 6.745527 3.861267 2.517166 48 H 3.079325 7.764596 5.621786 3.716576 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324833 0.000000 38 H 4.726916 2.462429 0.000000 39 H 6.304296 4.963999 4.308053 0.000000 40 H 4.757460 4.302352 4.962821 2.477659 0.000000 41 H 8.185043 8.731406 9.990737 7.242103 5.376602 42 H 11.087237 12.184119 13.834472 11.493599 9.442159 43 H 9.715364 11.115029 13.068777 11.478043 9.187933 44 H 5.965153 7.011319 8.965139 8.253636 6.074880 45 H 4.771748 5.428811 7.244252 6.627679 4.575749 46 H 5.813792 6.860505 8.424271 6.308091 3.967252 47 H 5.432607 7.011639 8.900189 7.514980 5.116682 48 H 6.732033 8.111481 9.907133 8.017549 5.634221 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466464 5.958039 4.510624 0.000000 45 H 4.539428 7.164356 6.068052 1.773115 0.000000 46 H 3.523762 6.454819 6.092442 4.758602 4.400915 47 H 4.916917 6.925440 6.014079 4.910581 4.845278 48 H 3.563208 5.188123 4.585721 4.419880 4.745970 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326837 0.0737407 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8435118891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7891032890 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3531 3319. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 2835 2428. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000198 -0.000002986 -0.000001844 2 9 -0.000000476 -0.000001631 -0.000000975 3 9 0.000002162 0.000002569 0.000001254 4 8 0.000000578 0.000000779 0.000000332 5 7 -0.000002030 0.000000674 0.000000826 6 7 -0.000002250 0.000001377 0.000001230 7 7 -0.000002756 0.000002212 0.000001827 8 7 0.000000449 -0.000000870 -0.000000618 9 7 0.000000187 0.000002022 0.000001317 10 6 -0.000002780 0.000002305 0.000001883 11 6 -0.000002486 0.000001123 0.000001197 12 6 -0.000001392 -0.000000326 0.000000037 13 6 0.000000201 -0.000000201 -0.000000063 14 6 0.000000732 -0.000001288 -0.000000985 15 6 0.000002291 -0.000001129 -0.000001112 16 6 0.000000321 -0.000001638 -0.000001102 17 6 -0.000000426 -0.000002558 -0.000001596 18 6 0.000000046 -0.000001354 -0.000000865 19 6 -0.000000045 0.000001584 0.000000720 20 6 0.000000020 -0.000000648 -0.000000409 21 6 -0.000000674 -0.000000957 -0.000000503 22 6 -0.000000518 -0.000000416 -0.000000120 23 6 0.000000128 0.000000722 0.000000560 24 6 0.000000811 0.000001143 0.000000684 25 6 0.000000818 0.000000343 0.000000116 26 6 0.000000502 0.000000126 -0.000000020 27 6 0.000001203 0.000001241 0.000000575 28 6 0.000001387 0.000001564 0.000000786 29 6 0.000001121 0.000000812 0.000000303 30 6 0.000000464 -0.000000269 -0.000000217 31 6 0.000000090 -0.000000580 -0.000000401 32 1 -0.000003021 0.000003080 0.000002451 33 1 -0.000002309 0.000000689 0.000000797 34 1 0.000000547 0.000000432 0.000000205 35 1 0.000000340 -0.000002042 -0.000001354 36 1 -0.000000682 -0.000003150 -0.000001853 37 1 -0.000001291 -0.000001841 -0.000000955 38 1 -0.000001234 -0.000000615 -0.000000210 39 1 0.000001378 0.000001989 0.000001019 40 1 0.000001340 0.000000750 0.000000239 41 1 0.000001446 0.000001818 0.000000920 42 1 0.000001352 0.000001080 0.000000461 43 1 0.000000129 -0.000000873 -0.000000567 44 1 -0.000001865 -0.000001109 -0.000000358 45 1 -0.000001708 -0.000000521 -0.000000101 46 1 0.000002741 -0.000000464 -0.000000736 47 1 0.000002746 -0.000001961 -0.000001710 48 1 0.000002609 -0.000001005 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003150 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 0.000000029 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 110 DE= 2.73D-11 DEPred=-1.17D-11 R=-2.34D+00 Trust test=-2.34D+00 RLast= 2.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00226 0.00285 0.00315 0.00447 0.00739 Eigenvalues --- 0.00895 0.00970 0.01500 0.01621 0.01655 Eigenvalues --- 0.01812 0.01901 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02184 0.02194 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02233 Eigenvalues --- 0.02239 0.02243 0.02291 0.02317 0.02443 Eigenvalues --- 0.02492 0.02597 0.03204 0.03557 0.04690 Eigenvalues --- 0.04817 0.04904 0.05283 0.05528 0.05572 Eigenvalues --- 0.05638 0.06085 0.06478 0.06790 0.07274 Eigenvalues --- 0.07409 0.08464 0.08575 0.09390 0.12854 Eigenvalues --- 0.15320 0.15759 0.15830 0.15919 0.15989 Eigenvalues --- 0.15999 0.16002 0.16004 0.16009 0.16018 Eigenvalues --- 0.16038 0.16120 0.16169 0.17124 0.18643 Eigenvalues --- 0.19378 0.20619 0.21359 0.22022 0.22211 Eigenvalues --- 0.22747 0.22973 0.23475 0.23714 0.24023 Eigenvalues --- 0.24392 0.24727 0.24944 0.24971 0.25082 Eigenvalues --- 0.25191 0.25375 0.25825 0.25933 0.27906 Eigenvalues --- 0.28225 0.29649 0.29989 0.30242 0.30718 Eigenvalues --- 0.32018 0.33735 0.34398 0.34469 0.34594 Eigenvalues --- 0.34639 0.34880 0.34895 0.35025 0.35295 Eigenvalues --- 0.35365 0.35394 0.35419 0.35432 0.35458 Eigenvalues --- 0.35657 0.35918 0.36110 0.36688 0.37072 Eigenvalues --- 0.41040 0.41447 0.42309 0.42690 0.42953 Eigenvalues --- 0.43102 0.44257 0.45381 0.46431 0.46548 Eigenvalues --- 0.46858 0.47023 0.47222 0.47423 0.47843 Eigenvalues --- 0.48035 0.48681 0.49394 0.51984 0.52703 Eigenvalues --- 0.53723 0.54359 0.54890 0.56196 0.59521 Eigenvalues --- 0.63998 0.67499 1.25837 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.26319028D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26125168D-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 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 -0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 -0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05115 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11266 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 -0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 -0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82475 -0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55340 0.00000 0.00000 0.00002 0.00002 -1.55338 D15 2.59038 0.00000 0.00000 0.00002 0.00002 2.59040 D16 0.54155 0.00000 0.00000 0.00002 0.00002 0.54157 D17 1.48097 0.00000 0.00000 0.00002 0.00002 1.48099 D18 -0.65843 0.00000 0.00000 0.00002 0.00002 -0.65841 D19 -2.70726 0.00000 0.00000 0.00002 0.00002 -2.70724 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94593 0.00000 0.00000 0.00002 0.00002 0.94594 D31 3.06813 0.00000 0.00000 0.00002 0.00002 3.06815 D32 -1.10196 0.00000 0.00000 0.00002 0.00002 -1.10194 D33 3.06659 0.00000 0.00000 0.00001 0.00001 3.06661 D34 -1.09439 0.00000 0.00000 0.00001 0.00001 -1.09437 D35 1.01870 0.00000 0.00000 0.00001 0.00001 1.01872 D36 -1.11843 0.00000 0.00000 0.00001 0.00001 -1.11841 D37 1.00378 0.00000 0.00000 0.00001 0.00001 1.00379 D38 3.11687 0.00000 0.00000 0.00001 0.00001 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 0.00000 0.00000 -0.00000 -0.00000 -2.14163 D53 1.03894 0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 -0.00000 0.00000 0.00000 0.00000 0.98309 D59 3.07741 -0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99983 0.00000 0.00000 0.00000 0.00000 0.99983 D63 2.33834 0.00000 0.00000 -0.00001 -0.00001 2.33833 D64 -0.80525 0.00000 0.00000 -0.00001 -0.00001 -0.80525 D65 -1.81009 -0.00000 0.00000 -0.00001 -0.00001 -1.81010 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32951 D67 0.27575 -0.00000 0.00000 -0.00001 -0.00001 0.27574 D68 -2.86783 -0.00000 0.00000 -0.00001 -0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00001 -0.00001 2.85478 D74 -0.28465 -0.00000 0.00000 -0.00001 -0.00001 -0.28466 D75 -0.29982 -0.00000 0.00000 -0.00001 -0.00001 -0.29984 D76 2.84391 -0.00000 0.00000 -0.00001 -0.00001 2.84390 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 0.00000 0.00000 -0.00000 -0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 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=-6.628537D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995285 7.984990 6.707000 2 9 0 -2.013256 10.796957 2.824107 3 9 0 2.465003 9.474907 0.055338 4 8 0 1.049349 8.394186 4.508635 5 7 0 1.082631 11.161259 5.094713 6 7 0 2.109830 10.877149 5.921978 7 7 0 2.698296 12.493219 4.451688 8 7 0 -0.529509 7.361456 6.476907 9 7 0 3.814722 4.262538 11.911970 10 6 0 3.050884 11.702722 5.498304 11 6 0 1.451408 12.117205 4.223883 12 6 0 -0.144337 10.404386 5.144986 13 6 0 -0.083828 9.167763 4.205479 14 6 0 -1.387560 8.322386 4.373127 15 6 0 -1.376795 7.100108 3.447924 16 6 0 -1.519750 7.874609 5.800607 17 6 0 -2.201347 7.297033 8.062449 18 6 0 -0.888213 7.035640 7.764945 19 6 0 3.015738 4.734963 11.210633 20 6 0 0.111599 6.450096 8.664309 21 6 0 -0.089919 6.416680 10.052585 22 6 0 0.857134 5.851882 10.892020 23 6 0 2.034203 5.314803 10.349165 24 6 0 2.251425 5.349821 8.964344 25 6 0 1.294778 5.913936 8.134133 26 6 0 0.063573 9.644276 2.769433 27 6 0 1.204420 9.322826 2.034225 28 6 0 1.351656 9.799482 0.739531 29 6 0 0.395581 10.598718 0.128777 30 6 0 -0.747997 10.925731 0.851695 31 6 0 -0.893004 10.448035 2.145214 32 1 0 4.024829 11.739402 5.967468 33 1 0 0.788539 12.504022 3.463087 34 1 0 0.848973 7.941035 5.352920 35 1 0 -2.242249 8.957267 4.125858 36 1 0 -2.739492 7.104872 8.980148 37 1 0 -0.985599 6.851365 10.484965 38 1 0 0.697373 5.831388 11.965103 39 1 0 3.163181 4.933157 8.548630 40 1 0 1.454069 5.936133 7.061428 41 1 0 1.973104 8.705232 2.482055 42 1 0 0.544972 10.954412 -0.884950 43 1 0 -1.528244 11.547348 0.425290 44 1 0 -0.975343 11.056836 4.874953 45 1 0 -0.275453 10.079374 6.178279 46 1 0 -0.498779 6.482917 3.651682 47 1 0 -2.274105 6.495437 3.601928 48 1 0 -1.346561 7.413057 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893710 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621614 4.241520 4.796237 0.000000 5 N 5.414568 3.856537 5.490905 2.828655 0.000000 6 N 5.919716 5.157816 6.042342 3.047502 1.349157 7 N 7.604434 5.265457 5.337839 4.418636 2.190427 8 N 2.553779 5.229448 7.393939 2.726430 4.352926 9 N 9.344761 12.619557 13.021914 8.917801 10.076292 10 C 7.199905 5.798038 5.910355 3.991491 2.080886 11 C 6.558517 3.963120 5.038441 3.755477 1.344683 12 C 4.052316 3.005570 5.794575 2.422960 1.442510 13 C 4.016608 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985709 5.900326 2.441730 3.831674 15 C 3.744877 3.802752 5.648780 2.947189 5.025300 16 C 1.735205 4.200383 7.172679 2.922230 4.251205 17 C 1.714895 6.302783 9.520073 4.939673 5.875731 18 C 2.541705 6.310714 8.753977 4.025339 5.294818 19 C 8.183996 11.505319 12.133053 7.885009 9.079574 20 C 3.979910 7.584073 9.423501 4.682786 5.989989 21 C 4.700392 8.668157 10.762217 5.995318 6.961781 22 C 6.075004 9.888586 11.538858 6.873708 7.864420 23 C 6.759513 10.151967 11.111027 6.675652 7.918068 24 C 6.290285 9.249935 9.819997 5.528696 7.079049 25 C 4.972988 7.936205 8.906002 4.399558 6.067741 26 C 5.254929 2.375896 3.627928 2.357817 2.957472 27 C 6.423563 3.626350 2.351210 2.647475 3.572290 28 C 7.602563 4.082039 1.346480 4.033905 4.571041 29 C 7.848730 3.620304 2.356024 4.946770 5.044701 30 C 6.926966 2.346885 3.614200 4.797122 4.627080 31 C 5.594289 1.355583 4.073177 3.684670 3.620962 32 H 7.995281 6.872219 6.520298 4.708731 3.122896 33 H 6.727700 3.342517 4.857862 4.248759 2.133473 34 H 4.076001 4.769019 5.747059 0.978935 3.238998 35 H 2.859140 2.265271 6.244622 3.361279 4.105007 36 H 2.450967 7.214967 10.599815 6.001007 6.794079 37 H 4.426845 8.678278 11.294545 6.499064 7.204691 38 H 6.776531 10.749986 12.579438 7.892448 8.703920 39 H 7.115616 9.692771 9.656653 5.724383 7.419399 40 H 4.911230 7.321532 7.913925 3.566871 5.595344 41 H 6.561539 4.514795 2.592937 2.248799 3.694725 42 H 8.887553 4.508484 2.599922 5.991654 6.007348 43 H 7.369021 2.559813 4.514188 5.767159 5.363696 44 H 4.107651 2.313172 6.129206 3.365007 2.072307 45 H 3.473252 3.845172 6.735420 2.717107 2.046700 46 H 4.221817 4.646446 5.538022 2.604614 5.144908 47 H 3.518571 4.379055 6.626816 3.933537 5.938516 48 H 4.646175 3.474805 4.927619 3.338425 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431045 6.391810 0.000000 9 N 9.085139 11.164512 7.616793 0.000000 10 C 1.321610 1.358165 5.711696 9.852659 0.000000 11 C 2.203357 1.322123 5.622926 11.242229 2.086688 12 C 2.430738 3.595059 3.343919 9.959343 3.466979 13 C 3.268104 4.342751 2.936113 9.932266 4.233655 14 C 4.599727 5.839198 2.466887 10.018995 5.691439 15 C 5.704695 6.833707 3.156095 10.326845 6.707641 16 C 4.712094 6.398676 1.304333 8.879888 5.969634 17 C 5.998758 8.002777 2.305024 7.760159 7.319212 18 C 5.209797 7.322970 1.376178 6.856057 6.514277 19 C 8.155795 10.294399 6.471121 1.163372 9.010083 20 C 5.577823 7.807465 2.454856 5.389419 6.800960 21 C 6.465028 8.721726 3.724421 4.831549 7.651689 22 C 7.178013 9.432662 4.867732 3.509079 8.254516 23 C 7.109529 9.314017 5.075016 2.592271 8.085171 24 C 6.310895 8.461199 4.238822 3.509214 7.280928 25 C 5.494673 7.669240 2.858274 4.832110 6.598602 26 C 3.955463 4.229447 4.394130 11.252564 4.539599 27 C 4.283727 4.257603 5.156638 11.401318 4.590553 28 C 5.347331 4.780142 6.511547 12.710147 5.399594 29 C 6.047921 5.251588 7.185710 13.808741 6.091082 30 C 5.820421 5.224356 6.662943 13.694752 6.051957 31 C 4.844079 4.732867 5.331292 12.482491 5.326510 32 H 2.100660 2.150703 6.337818 9.554305 1.081679 33 H 3.230893 2.150493 6.104618 12.184559 3.146807 34 H 3.245667 4.995457 1.870688 8.083820 4.361173 35 H 5.084544 6.084250 3.317759 10.924785 6.118691 36 H 6.862828 8.894424 3.349041 7.722187 8.172632 37 H 6.827112 9.044447 4.066047 5.637504 8.043360 38 H 7.998382 10.238902 5.828091 3.490270 9.046053 39 H 6.583304 8.611364 4.881048 3.490887 7.425908 40 H 5.112926 7.166186 2.511531 5.648129 6.184393 41 H 4.070503 4.330612 4.901801 10.585479 4.386834 42 H 6.984914 5.956881 8.262009 14.806539 6.898224 43 H 6.625581 5.913559 7.425714 14.613677 6.835790 44 H 3.262949 3.967111 4.052266 10.891594 4.125074 45 H 2.528183 4.201303 2.746052 9.134568 3.763262 46 H 5.591812 6.854562 2.958830 9.579600 6.576966 47 H 6.618226 7.837107 3.472622 10.541179 7.685542 48 H 6.028581 6.809860 4.157303 11.270446 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325131 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811377 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953197 2.505704 1.501892 2.481009 17 C 7.163188 4.732708 4.781185 3.914677 4.691749 18 C 6.620819 4.331973 4.226438 3.661897 4.345059 19 C 10.283934 8.883721 8.850378 8.888764 9.227562 20 C 7.323154 5.299768 5.225424 4.916013 5.463378 21 C 8.297315 6.323708 6.461976 6.129586 6.763480 22 C 9.169050 7.399773 7.522653 7.323798 7.871663 23 C 9.172317 7.598248 7.554881 7.514456 7.902490 24 C 8.301173 6.773167 6.532754 6.569446 6.830693 25 C 7.334517 5.583027 5.284152 5.209677 5.523120 26 C 3.186987 2.502848 1.520204 2.534761 3.001300 27 C 3.558674 3.558898 2.529422 3.631763 3.688047 28 C 4.185988 4.691688 3.804271 4.784155 4.697495 29 C 4.493380 5.048924 4.347065 5.135736 5.137931 30 C 4.198648 4.366755 3.844404 4.425712 4.665960 31 C 3.550107 3.092094 2.557061 3.118744 3.624876 32 H 3.131345 4.454289 5.157421 6.596353 7.553059 33 H 1.080664 2.847370 3.527435 4.801006 5.821614 34 H 4.367842 2.664207 1.921353 2.471336 3.047985 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081409 5.685956 5.839994 4.953252 5.697585 37 H 8.536347 6.468930 6.753579 6.299209 7.052294 38 H 10.000328 8.254380 8.482537 8.257731 8.857436 39 H 8.558279 7.242845 6.880255 7.044923 7.164095 40 H 6.801273 5.117903 4.578755 4.582141 4.735614 41 H 3.866224 3.802878 2.723067 3.875149 3.838118 42 H 5.317320 6.094080 5.431388 6.189476 6.109227 43 H 4.861314 5.049464 4.694528 5.099567 5.379330 44 H 2.727159 1.090495 2.193534 2.810510 4.225313 45 H 3.309753 1.091108 2.181672 2.753609 4.188534 46 H 5.989644 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768925 4.233532 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032127 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263800 1.428899 2.797148 24 C 5.532228 4.942897 3.760036 2.451130 2.424764 25 C 4.148632 3.760450 2.481929 3.717060 1.403020 26 C 3.850539 6.217349 5.715419 10.201494 6.704823 27 C 4.868683 7.214054 6.515481 10.418053 7.307862 28 C 6.128997 8.515351 7.874787 11.750000 8.692423 29 C 6.577152 8.977100 8.523774 12.808450 9.494578 30 C 5.864868 8.202112 7.933819 12.641159 9.044730 31 C 4.514115 6.830392 6.574636 11.406107 7.713063 32 H 6.760683 7.930250 7.035218 8.807452 7.110772 33 H 5.676590 7.563484 7.156863 11.195676 8.010055 34 H 2.411574 4.130465 3.107317 7.020439 3.705660 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611672 2.942313 37 H 4.824474 2.746861 2.727994 4.584370 2.163250 38 H 6.862317 5.077539 4.648186 2.673236 3.408985 39 H 6.175242 5.882384 4.631241 2.673440 3.409786 40 H 3.767088 4.026929 2.681443 4.593204 2.153046 41 H 4.889044 7.109842 6.235671 9.645631 6.838939 42 H 7.644929 10.048614 9.603722 13.823508 10.567167 43 H 6.510232 8.766096 8.639194 13.541786 9.826112 44 H 3.358539 5.079305 4.952743 9.799778 6.063226 45 H 2.559668 3.873059 3.486732 8.044828 4.416086 46 H 2.756278 4.797540 4.168464 8.517331 5.049759 47 H 2.702842 4.532559 4.420772 9.432608 5.596547 48 H 3.435153 5.726779 5.396695 10.188783 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386596 0.000000 26 C 7.967762 8.999356 8.948746 7.848946 6.649158 27 C 8.626418 9.519906 9.267741 8.056521 6.988389 28 C 10.012715 10.904180 10.626537 9.394499 8.353493 29 C 10.779940 11.772548 11.621582 10.443291 9.318877 30 C 10.267472 11.363473 11.376515 10.290888 9.073308 31 C 8.911974 10.034652 10.110561 9.076329 7.823784 32 H 7.870876 8.303517 8.027286 7.276879 6.788496 33 H 9.013817 9.972198 10.032678 9.142563 8.093466 34 H 5.029118 5.919988 5.767524 4.660863 3.470305 35 H 6.798029 8.064152 8.383623 7.524475 6.151316 36 H 2.940062 4.261568 5.278894 5.290530 4.290618 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413705 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173521 8.950671 8.566806 7.304540 6.340145 42 H 11.858489 12.838625 12.658134 11.460018 10.359173 43 H 11.003514 12.152399 12.248222 11.207616 9.956457 44 H 7.008773 8.164228 8.485005 7.726912 6.498086 45 H 5.334791 6.432247 6.740322 6.042842 4.862290 46 H 6.414290 7.393187 7.255121 6.088670 4.861373 47 H 6.810862 7.960167 8.092010 7.109737 5.797926 48 H 7.817832 8.910151 8.888498 7.764006 6.487891 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409709 6.183888 6.968710 7.043654 33 H 3.030657 3.512067 3.879355 3.860339 3.416330 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102168 36 H 7.271776 8.289730 9.586772 10.019103 9.199824 37 H 8.272276 9.072999 10.446417 11.099592 10.462160 38 H 9.974977 10.538956 11.924233 12.763900 12.310535 39 H 8.074733 8.095889 9.377887 10.519131 10.509570 40 H 5.839950 6.066695 7.409611 8.421505 8.264742 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740052 3.978428 4.908928 4.961400 4.031808 45 H 3.453184 4.464927 5.683819 6.108721 5.414066 46 H 3.329983 3.685395 4.785847 5.490952 5.257436 47 H 4.009112 4.748891 5.679452 6.002244 5.433258 48 H 2.665061 3.207687 3.966852 4.283287 3.885555 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989120 4.939228 0.000000 35 H 2.822375 7.099864 4.712156 3.477652 0.000000 36 H 7.829597 8.735625 8.487390 5.170400 5.219459 37 H 9.082734 8.330970 9.187321 5.557960 6.815587 38 H 10.966903 9.052526 10.808175 6.942230 8.936793 39 H 9.373913 7.330062 9.424419 4.961396 8.060586 40 H 7.073554 6.440767 7.518521 2.702734 5.604247 41 H 3.371261 5.056073 4.098344 3.176402 4.531535 42 H 3.392062 7.725364 4.622341 6.934254 6.071688 43 H 2.137792 7.847881 3.938390 6.552723 4.573021 44 H 2.798016 5.163449 2.683094 3.642087 2.564056 45 H 4.096693 4.614386 3.792527 2.553045 3.056115 46 H 4.259932 7.311397 6.160070 2.614719 3.063811 47 H 4.433113 8.530623 6.745529 3.861262 2.517166 48 H 3.079324 7.764581 5.621795 3.716571 2.482325 36 37 38 39 40 36 H 0.000000 37 H 2.324840 0.000000 38 H 4.726919 2.462429 0.000000 39 H 6.304293 4.963999 4.308053 0.000000 40 H 4.757456 4.302352 4.962821 2.477659 0.000000 41 H 8.185043 8.731398 9.990729 7.242110 5.376612 42 H 11.087237 12.184113 13.834467 11.493605 9.442166 43 H 9.715364 11.115024 13.068774 11.478050 9.187940 44 H 5.965138 7.011300 8.965128 8.253649 6.074892 45 H 4.771753 5.428802 7.244247 6.627693 4.575766 46 H 5.813792 6.860503 8.424265 6.308075 3.967235 47 H 5.432609 7.011642 8.900187 7.514962 5.116663 48 H 6.732034 8.111480 9.907129 8.017537 5.634210 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958047 4.510631 0.000000 45 H 4.539421 7.164355 6.068056 1.773115 0.000000 46 H 3.523764 6.454821 6.092442 4.758596 4.400916 47 H 4.916919 6.925441 6.014078 4.910574 4.845286 48 H 3.563209 5.188124 4.585721 4.419877 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431495037 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887408808 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000001 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2408. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1358 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2408. Iteration 1 A^-1*A deviation from orthogonality is 3.68D-15 for 2835 2428. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000212 -0.000003016 -0.000001889 2 9 -0.000000554 -0.000001624 -0.000000911 3 9 0.000002059 0.000002601 0.000001315 4 8 0.000000629 0.000000703 0.000000438 5 7 -0.000002067 0.000000546 0.000000840 6 7 -0.000002358 0.000001536 0.000001205 7 7 -0.000002727 0.000002104 0.000001942 8 7 0.000000460 -0.000000859 -0.000000670 9 7 0.000000150 0.000002059 0.000001264 10 6 -0.000002692 0.000002380 0.000001882 11 6 -0.000002425 0.000001155 0.000001099 12 6 -0.000001396 -0.000000340 0.000000032 13 6 0.000000103 -0.000000163 -0.000000136 14 6 0.000000753 -0.000001287 -0.000000948 15 6 0.000002322 -0.000001234 -0.000001153 16 6 0.000000409 -0.000001641 -0.000001063 17 6 -0.000000359 -0.000002553 -0.000001501 18 6 0.000000007 -0.000001353 -0.000000931 19 6 0.000000119 0.000001454 0.000000939 20 6 0.000000047 -0.000000661 -0.000000420 21 6 -0.000000687 -0.000001028 -0.000000482 22 6 -0.000000728 -0.000000286 -0.000000097 23 6 0.000000167 0.000000731 0.000000432 24 6 0.000000816 0.000001136 0.000000573 25 6 0.000000791 0.000000447 0.000000141 26 6 0.000000489 0.000000160 0.000000017 27 6 0.000001124 0.000001240 0.000000621 28 6 0.000001563 0.000001514 0.000000663 29 6 0.000001075 0.000000820 0.000000354 30 6 0.000000406 -0.000000266 -0.000000249 31 6 0.000000239 -0.000000583 -0.000000395 32 1 -0.000003028 0.000003069 0.000002452 33 1 -0.000002358 0.000000679 0.000000767 34 1 0.000000559 0.000000483 0.000000163 35 1 0.000000348 -0.000002010 -0.000001322 36 1 -0.000000705 -0.000003111 -0.000001869 37 1 -0.000001288 -0.000001841 -0.000000953 38 1 -0.000001223 -0.000000614 -0.000000177 39 1 0.000001394 0.000001973 0.000001006 40 1 0.000001342 0.000000722 0.000000237 41 1 0.000001464 0.000001820 0.000000905 42 1 0.000001362 0.000001085 0.000000450 43 1 0.000000153 -0.000000873 -0.000000582 44 1 -0.000001834 -0.000001011 -0.000000365 45 1 -0.000001730 -0.000000663 -0.000000126 46 1 0.000002695 -0.000000447 -0.000000743 47 1 0.000002728 -0.000001955 -0.000001694 48 1 0.000002598 -0.000000998 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003111 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 0.000000111 RMS 0.000000022 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= -7.00D-11 DEPred=-6.63D-12 R= 1.06D+01 Trust test= 1.06D+01 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00219 0.00287 0.00326 0.00460 0.00737 Eigenvalues --- 0.00893 0.00971 0.01498 0.01621 0.01655 Eigenvalues --- 0.01812 0.01901 0.02049 0.02065 0.02125 Eigenvalues --- 0.02138 0.02160 0.02171 0.02183 0.02194 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02243 0.02291 0.02316 0.02442 Eigenvalues --- 0.02492 0.02598 0.03204 0.03557 0.04688 Eigenvalues --- 0.04820 0.04911 0.05284 0.05533 0.05570 Eigenvalues --- 0.05638 0.06091 0.06488 0.06872 0.07253 Eigenvalues --- 0.07423 0.08450 0.08573 0.09376 0.12850 Eigenvalues --- 0.15301 0.15769 0.15813 0.15923 0.15989 Eigenvalues --- 0.15999 0.16002 0.16004 0.16009 0.16018 Eigenvalues --- 0.16037 0.16119 0.16166 0.17122 0.18627 Eigenvalues --- 0.19408 0.20657 0.21353 0.22022 0.22220 Eigenvalues --- 0.22798 0.22977 0.23471 0.23709 0.24009 Eigenvalues --- 0.24404 0.24729 0.24942 0.24977 0.25083 Eigenvalues --- 0.25193 0.25400 0.25827 0.25934 0.27912 Eigenvalues --- 0.28213 0.29622 0.29981 0.30244 0.30717 Eigenvalues --- 0.32006 0.33735 0.34398 0.34469 0.34596 Eigenvalues --- 0.34647 0.34883 0.34911 0.35023 0.35294 Eigenvalues --- 0.35366 0.35393 0.35416 0.35431 0.35458 Eigenvalues --- 0.35657 0.35919 0.36115 0.36705 0.37078 Eigenvalues --- 0.41054 0.41440 0.42303 0.42680 0.42896 Eigenvalues --- 0.43134 0.44318 0.45381 0.46371 0.46576 Eigenvalues --- 0.46855 0.47003 0.47239 0.47420 0.47842 Eigenvalues --- 0.48028 0.48665 0.49365 0.52006 0.52598 Eigenvalues --- 0.53809 0.54329 0.54786 0.56187 0.59504 Eigenvalues --- 0.64211 0.67604 1.25910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-4.04502337D-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= 2.18897557D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 -0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05115 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 -0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 -0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 -0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 -0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91402 0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 -0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14053 0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 -0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 -0.00001 -0.00001 -1.55339 D15 2.59040 -0.00000 0.00000 -0.00001 -0.00001 2.59040 D16 0.54157 -0.00000 0.00000 -0.00001 -0.00001 0.54157 D17 1.48099 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65841 -0.00000 0.00000 -0.00001 -0.00001 -0.65842 D19 -2.70724 -0.00000 0.00000 -0.00001 -0.00001 -2.70725 D20 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94594 0.00000 0.00000 -0.00001 -0.00001 0.94594 D31 3.06815 -0.00000 0.00000 -0.00001 -0.00001 3.06814 D32 -1.10194 -0.00000 0.00000 -0.00001 -0.00001 -1.10195 D33 3.06661 -0.00000 0.00000 -0.00001 -0.00001 3.06660 D34 -1.09437 -0.00000 0.00000 -0.00001 -0.00001 -1.09438 D35 1.01872 -0.00000 0.00000 -0.00001 -0.00001 1.01871 D36 -1.11841 -0.00000 0.00000 -0.00001 -0.00001 -1.11842 D37 1.00379 -0.00000 0.00000 -0.00001 -0.00001 1.00379 D38 3.11689 -0.00000 0.00000 -0.00001 -0.00001 3.11688 D39 -1.04089 -0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 0.00000 0.00000 0.00000 0.00000 0.99983 D63 2.33833 -0.00000 0.00000 0.00000 0.00000 2.33833 D64 -0.80525 -0.00000 0.00000 0.00000 0.00000 -0.80525 D65 -1.81010 0.00000 0.00000 0.00000 0.00000 -1.81010 D66 1.32951 0.00000 0.00000 0.00000 0.00000 1.32951 D67 0.27574 0.00000 0.00000 0.00000 0.00000 0.27574 D68 -2.86784 0.00000 0.00000 0.00000 0.00000 -2.86784 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85478 -0.00000 0.00000 0.00000 0.00000 2.85478 D74 -0.28466 -0.00000 0.00000 0.00000 0.00000 -0.28466 D75 -0.29984 0.00000 0.00000 0.00000 0.00000 -0.29983 D76 2.84390 0.00000 0.00000 0.00000 0.00000 2.84390 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-9.929302D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995286 7.984987 6.706998 2 9 0 -2.013258 10.796958 2.824107 3 9 0 2.464998 9.474906 0.055334 4 8 0 1.049348 8.394186 4.508633 5 7 0 1.082632 11.161254 5.094717 6 7 0 2.109823 10.877145 5.921993 7 7 0 2.698308 12.493205 4.451700 8 7 0 -0.529509 7.361457 6.476905 9 7 0 3.814727 4.262548 11.911969 10 6 0 3.050884 11.702711 5.498324 11 6 0 1.451421 12.117194 4.223886 12 6 0 -0.144339 10.404386 5.144984 13 6 0 -0.083830 9.167763 4.205477 14 6 0 -1.387562 8.322386 4.373125 15 6 0 -1.376798 7.100108 3.447922 16 6 0 -1.519751 7.874608 5.800605 17 6 0 -2.201348 7.297031 8.062447 18 6 0 -0.888213 7.035640 7.764943 19 6 0 3.015743 4.734972 11.210632 20 6 0 0.111600 6.450098 8.664307 21 6 0 -0.089919 6.416681 10.052583 22 6 0 0.857136 5.851885 10.892019 23 6 0 2.034207 5.314810 10.349164 24 6 0 2.251429 5.349829 8.964343 25 6 0 1.294781 5.913941 8.134131 26 6 0 0.063571 9.644276 2.769431 27 6 0 1.204417 9.322826 2.034222 28 6 0 1.351653 9.799482 0.739528 29 6 0 0.395578 10.598719 0.128775 30 6 0 -0.748000 10.925732 0.851694 31 6 0 -0.893007 10.448036 2.145213 32 1 0 4.024825 11.739390 5.967496 33 1 0 0.788560 12.504011 3.463082 34 1 0 0.848972 7.941037 5.352919 35 1 0 -2.242251 8.957268 4.125857 36 1 0 -2.739493 7.104869 8.980146 37 1 0 -0.985600 6.851363 10.484963 38 1 0 0.697373 5.831390 11.965102 39 1 0 3.163186 4.933167 8.548629 40 1 0 1.454072 5.936140 7.061427 41 1 0 1.973101 8.705231 2.482052 42 1 0 0.544968 10.954412 -0.884952 43 1 0 -1.528247 11.547349 0.425290 44 1 0 -0.975341 11.056840 4.874947 45 1 0 -0.275460 10.079374 6.178276 46 1 0 -0.498782 6.482917 3.651679 47 1 0 -2.274109 6.495438 3.601926 48 1 0 -1.346564 7.413058 2.401009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893711 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621614 4.241520 4.796237 0.000000 5 N 5.414567 3.856542 5.490909 2.828651 0.000000 6 N 5.919708 5.157821 6.042359 3.047503 1.349156 7 N 7.604434 5.265469 5.337845 4.418627 2.190427 8 N 2.553779 5.229447 7.393938 2.726429 4.352919 9 N 9.344761 12.619555 13.021914 8.917799 10.076280 10 C 7.199898 5.798047 5.910373 3.991487 2.080886 11 C 6.558520 3.963131 5.038438 3.755467 1.344683 12 C 4.052318 3.005569 5.794576 2.422960 1.442510 13 C 4.016608 2.878394 4.880015 1.405139 2.474952 14 C 2.854046 2.985709 5.900325 2.441730 3.831674 15 C 3.744876 3.802752 5.648780 2.947190 5.025300 16 C 1.735205 4.200383 7.172679 2.922229 4.251202 17 C 1.714895 6.302783 9.520072 4.939672 5.875727 18 C 2.541705 6.310713 8.753977 4.025338 5.294811 19 C 8.183996 11.505317 12.133053 7.885008 9.079561 20 C 3.979910 7.584072 9.423500 4.682785 5.989980 21 C 4.700392 8.668156 10.762217 5.995318 6.961773 22 C 6.075004 9.888585 11.538858 6.873707 7.864411 23 C 6.759513 10.151966 11.111027 6.675651 7.918056 24 C 6.290285 9.249933 9.819995 5.528694 7.079036 25 C 4.972988 7.936204 8.906001 4.399556 6.067729 26 C 5.254929 2.375896 3.627928 2.357817 2.957476 27 C 6.423563 3.626350 2.351210 2.647476 3.572293 28 C 7.602563 4.082040 1.346480 4.033906 4.571046 29 C 7.848730 3.620304 2.356024 4.946770 5.044707 30 C 6.926966 2.346885 3.614200 4.797123 4.627087 31 C 5.594290 1.355584 4.073177 3.684670 3.620968 32 H 7.995271 6.872228 6.520322 4.708730 3.122896 33 H 6.727708 3.342529 4.857846 4.248746 2.133473 34 H 4.076001 4.769018 5.747060 0.978935 3.238991 35 H 2.859139 2.265271 6.244622 3.361279 4.105008 36 H 2.450967 7.214967 10.599814 6.001006 6.794075 37 H 4.426845 8.678278 11.294545 6.499064 7.204685 38 H 6.776531 10.749985 12.579438 7.892448 8.703911 39 H 7.115616 9.692769 9.656651 5.724380 7.419385 40 H 4.911230 7.321531 7.913923 3.566868 5.595331 41 H 6.561539 4.514795 2.592937 2.248800 3.694726 42 H 8.887553 4.508484 2.599922 5.991654 6.007355 43 H 7.369022 2.559814 4.514188 5.767159 5.363703 44 H 4.107659 2.313170 6.129202 3.365007 2.072307 45 H 3.473248 3.845168 6.735422 2.717109 2.046700 46 H 4.221815 4.646446 5.538022 2.604616 5.144907 47 H 3.518568 4.379055 6.626815 3.933538 5.938516 48 H 4.646174 3.474805 4.927618 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431034 6.391800 0.000000 9 N 9.085120 11.164485 7.616793 0.000000 10 C 1.321610 1.358164 5.711684 9.852631 0.000000 11 C 2.203357 1.322124 5.622919 11.242211 2.086688 12 C 2.430738 3.595059 3.343918 9.959341 3.466979 13 C 3.268107 4.342750 2.936113 9.932265 4.233656 14 C 4.599726 5.839198 2.466887 10.018995 5.691438 15 C 5.704696 6.833707 3.156096 10.326847 6.707642 16 C 4.712087 6.398672 1.304333 8.879888 5.969627 17 C 5.998746 8.002771 2.305024 7.760159 7.319200 18 C 5.209783 7.322959 1.376178 6.856057 6.514261 19 C 8.155776 10.294373 6.471121 1.163372 9.010055 20 C 5.577806 7.807449 2.454857 5.389419 6.800940 21 C 6.465011 8.721711 3.724421 4.831549 7.651669 22 C 7.177995 9.432643 4.867732 3.509079 8.254493 23 C 7.109510 9.313993 5.075016 2.592271 8.085145 24 C 6.310877 8.461174 4.238822 3.509214 7.280902 25 C 5.494656 7.669218 2.858274 4.832110 6.598579 26 C 3.955472 4.229452 4.394130 11.252563 4.539609 27 C 4.283740 4.257607 5.156637 11.401316 4.590566 28 C 5.347347 4.780151 6.511546 12.710146 5.399611 29 C 6.047936 5.251602 7.185709 13.808740 6.091100 30 C 5.820433 5.224371 6.662942 13.694750 6.051973 31 C 4.844088 4.732879 5.331291 12.482490 5.326522 32 H 2.100660 2.150703 6.337804 9.554269 1.081679 33 H 3.230893 2.150493 6.104613 12.184543 3.146808 34 H 3.245662 4.995445 1.870687 8.083819 4.361164 35 H 5.084543 6.084254 3.317759 10.924784 6.118693 36 H 6.862814 8.894417 3.349041 7.722187 8.172619 37 H 6.827097 9.044435 4.066047 5.637504 8.043342 38 H 7.998364 10.238883 5.828091 3.490270 9.046029 39 H 6.583287 8.611336 4.881048 3.490887 7.425881 40 H 5.112910 7.166164 2.511531 5.648129 6.184371 41 H 4.070515 4.330610 4.901800 10.585479 4.386844 42 H 6.984930 5.956896 8.262008 14.806538 6.898244 43 H 6.625592 5.913577 7.425714 14.613675 6.835807 44 H 3.262948 3.967112 4.052270 10.891594 4.125074 45 H 2.528180 4.201303 2.746051 9.134568 3.763260 46 H 5.591814 6.854559 2.958831 9.579603 6.576965 47 H 6.618226 7.837107 3.472624 10.541182 7.685542 48 H 6.028585 6.809862 4.157304 11.270448 6.879828 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325129 1.554211 0.000000 14 C 4.741589 2.544817 1.562845 0.000000 15 C 5.811376 3.913723 2.553596 1.532997 0.000000 16 C 5.414189 2.953197 2.505704 1.501892 2.481009 17 C 7.163187 4.732709 4.781185 3.914677 4.691748 18 C 6.620813 4.331972 4.226438 3.661897 4.345059 19 C 10.283916 8.883719 8.850377 8.888764 9.227565 20 C 7.323144 5.299767 5.225424 4.916013 5.463379 21 C 8.297306 6.323708 6.461976 6.129586 6.763481 22 C 9.169039 7.399772 7.522652 7.323798 7.871664 23 C 9.172301 7.598246 7.554880 7.514456 7.902492 24 C 8.301155 6.773164 6.532752 6.569447 6.830696 25 C 7.334501 5.583025 5.284150 5.209677 5.523123 26 C 3.186988 2.502848 1.520204 2.534761 3.001300 27 C 3.558671 3.558898 2.529422 3.631763 3.688047 28 C 4.185988 4.691688 3.804272 4.784154 4.697495 29 C 4.493385 5.048924 4.347064 5.135736 5.137930 30 C 4.198656 4.366755 3.844404 4.425712 4.665960 31 C 3.550115 3.092093 2.557060 3.118744 3.624876 32 H 3.131345 4.454289 5.157424 6.596352 7.553060 33 H 1.080664 2.847370 3.527430 4.801007 5.821612 34 H 4.367831 2.664206 1.921353 2.471337 3.047987 35 H 4.861888 2.744814 2.170122 1.093028 2.158158 36 H 8.081409 5.685957 5.839994 4.953252 5.697584 37 H 8.536341 6.468931 6.753579 6.299209 7.052294 38 H 10.000317 8.254379 8.482537 8.257731 8.857437 39 H 8.558258 7.242842 6.880253 7.044923 7.164098 40 H 6.801256 5.117900 4.578753 4.582141 4.735617 41 H 3.866216 3.802879 2.723067 3.875149 3.838118 42 H 5.317325 6.094080 5.431388 6.189476 6.109226 43 H 4.861325 5.049464 4.694528 5.099567 5.379330 44 H 2.727161 1.090495 2.193534 2.810513 4.225316 45 H 3.309754 1.091108 2.181672 2.753606 4.188532 46 H 5.989640 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263800 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760450 2.481929 3.717060 1.403020 26 C 3.850539 6.217349 5.715419 10.201493 6.704822 27 C 4.868683 7.214054 6.515480 10.418052 7.307861 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977099 8.523773 12.808449 9.494577 30 C 5.864868 8.202112 7.933819 12.641158 9.044729 31 C 4.514115 6.830392 6.574636 11.406106 7.713062 32 H 6.760674 7.930233 7.035199 8.807417 7.110747 33 H 5.676591 7.563488 7.156861 11.195662 8.010048 34 H 2.411573 4.130464 3.107316 7.020438 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611673 2.942314 37 H 4.824474 2.746861 2.727994 4.584370 2.163250 38 H 6.862317 5.077539 4.648186 2.673236 3.408985 39 H 6.175242 5.882384 4.631241 2.673440 3.409786 40 H 3.767088 4.026929 2.681443 4.593204 2.153046 41 H 4.889044 7.109842 6.235671 9.645630 6.838939 42 H 7.644929 10.048614 9.603722 13.823506 10.567166 43 H 6.510232 8.766096 8.639194 13.541785 9.826112 44 H 3.358544 5.079312 4.952748 9.799779 6.063230 45 H 2.559665 3.873058 3.486731 8.044828 4.416085 46 H 2.756277 4.797539 4.168465 8.517333 5.049760 47 H 2.702842 4.532559 4.420773 9.432612 5.596549 48 H 3.435153 5.726779 5.396695 10.188785 6.502495 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386596 0.000000 26 C 7.967762 8.999356 8.948745 7.848945 6.649157 27 C 8.626418 9.519905 9.267740 8.056520 6.988387 28 C 10.012715 10.904179 10.626536 9.394497 8.353491 29 C 10.779940 11.772548 11.621581 10.443289 9.318875 30 C 10.267471 11.363472 11.376514 10.290886 9.073307 31 C 8.911974 10.034651 10.110559 9.076328 7.823783 32 H 7.870850 8.303487 8.027254 7.276848 6.788469 33 H 9.013813 9.972190 10.032665 9.142548 8.093453 34 H 5.029117 5.919987 5.767523 4.660861 3.470303 35 H 6.798028 8.064151 8.383623 7.524474 6.151316 36 H 2.940062 4.261568 5.278895 5.290531 4.290619 37 H 1.085424 2.135492 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173521 8.950671 8.566805 7.304539 6.340144 42 H 11.858489 12.838624 12.658133 11.460016 10.359172 43 H 11.003514 12.152398 12.248220 11.207615 9.956456 44 H 7.008777 8.164231 8.485006 7.726912 6.498087 45 H 5.334791 6.432248 6.740322 6.042842 4.862289 46 H 6.414291 7.393188 7.255123 6.088673 4.861376 47 H 6.810863 7.960169 8.092013 7.109741 5.797930 48 H 7.817833 8.910152 8.888500 7.764008 6.487893 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505330 5.409725 6.183910 6.968732 7.043673 33 H 3.030651 3.512053 3.879342 3.860334 3.416332 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102168 36 H 7.271777 8.289730 9.586771 10.019103 9.199824 37 H 8.272276 9.072999 10.446418 11.099592 10.462160 38 H 9.974977 10.538956 11.924233 12.763900 12.310534 39 H 8.074731 8.095886 9.377885 10.519129 10.509568 40 H 5.839948 6.066693 7.409609 8.421503 8.264740 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740050 3.978425 4.908924 4.961395 4.031803 45 H 3.453183 4.464928 5.683820 6.108721 5.414064 46 H 3.329984 3.685395 4.785847 5.490952 5.257436 47 H 4.009112 4.748890 5.679452 6.002243 5.433258 48 H 2.665061 3.207686 3.966852 4.283286 3.885555 31 32 33 34 35 31 C 0.000000 32 H 6.361015 0.000000 33 H 2.965043 4.162949 0.000000 34 H 4.428195 4.989112 4.939217 0.000000 35 H 2.822376 7.099865 4.712162 3.477652 0.000000 36 H 7.829597 8.735607 8.487395 5.170399 5.219458 37 H 9.082734 8.330946 9.187321 5.557960 6.815587 38 H 10.966903 9.052495 10.808169 6.942230 8.936792 39 H 9.373911 7.330030 9.424400 4.961394 8.060586 40 H 7.073553 6.440743 7.518505 2.702732 5.604247 41 H 3.371261 5.056087 4.098327 3.176403 4.531535 42 H 3.392062 7.725390 4.622336 6.934255 6.071688 43 H 2.137792 7.847901 3.938398 6.552724 4.573021 44 H 2.798012 5.163448 2.683098 3.642087 2.564059 45 H 4.096691 4.614384 3.792530 2.553047 3.056110 46 H 4.259932 7.311398 6.160064 2.614722 3.063811 47 H 4.433113 8.530622 6.745529 3.861264 2.517166 48 H 3.079324 7.764587 5.621793 3.716573 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324839 0.000000 38 H 4.726918 2.462429 0.000000 39 H 6.304293 4.964000 4.308053 0.000000 40 H 4.757457 4.302352 4.962821 2.477659 0.000000 41 H 8.185043 8.731398 9.990730 7.242108 5.376610 42 H 11.087237 12.184113 13.834467 11.493603 9.442164 43 H 9.715365 11.115024 13.068773 11.478048 9.187938 44 H 5.965145 7.011306 8.965132 8.253648 6.074892 45 H 4.771751 5.428803 7.244248 6.627692 4.575765 46 H 5.813791 6.860503 8.424267 6.308078 3.967239 47 H 5.432609 7.011642 8.900189 7.514967 5.116668 48 H 6.732034 8.111480 9.907130 8.017540 5.634212 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466466 5.958043 4.510627 0.000000 45 H 4.539424 7.164355 6.068054 1.773115 0.000000 46 H 3.523764 6.454821 6.092443 4.758598 4.400916 47 H 4.916919 6.925440 6.014078 4.910577 4.845283 48 H 3.563209 5.188124 4.585721 4.419878 4.745972 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326837 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8433111774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7889025619 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2029. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1433 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2029. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2788 2669. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000232 -0.000003014 -0.000001873 2 9 -0.000000507 -0.000001628 -0.000000975 3 9 0.000002138 0.000002586 0.000001268 4 8 0.000000584 0.000000760 0.000000343 5 7 -0.000001991 0.000000419 0.000001129 6 7 -0.000002491 0.000001530 0.000000981 7 7 -0.000002439 0.000002238 0.000002033 8 7 0.000000341 -0.000000852 -0.000000706 9 7 0.000000177 0.000002026 0.000001303 10 6 -0.000002752 0.000002384 0.000001792 11 6 -0.000002637 0.000000983 0.000001181 12 6 -0.000001304 -0.000000238 0.000000020 13 6 0.000000115 -0.000000121 -0.000000170 14 6 0.000000758 -0.000001316 -0.000000943 15 6 0.000002302 -0.000001156 -0.000001120 16 6 0.000000486 -0.000001688 -0.000001039 17 6 -0.000000404 -0.000002527 -0.000001518 18 6 0.000000034 -0.000001343 -0.000000937 19 6 -0.000000092 0.000001604 0.000000715 20 6 0.000000055 -0.000000655 -0.000000397 21 6 -0.000000686 -0.000001008 -0.000000466 22 6 -0.000000506 -0.000000396 -0.000000149 23 6 0.000000189 0.000000694 0.000000536 24 6 0.000000788 0.000001124 0.000000747 25 6 0.000000842 0.000000398 0.000000132 26 6 0.000000508 0.000000133 0.000000004 27 6 0.000001122 0.000001232 0.000000636 28 6 0.000001480 0.000001519 0.000000750 29 6 0.000001098 0.000000838 0.000000294 30 6 0.000000407 -0.000000259 -0.000000202 31 6 0.000000173 -0.000000612 -0.000000382 32 1 -0.000003032 0.000003075 0.000002432 33 1 -0.000002385 0.000000747 0.000000720 34 1 0.000000569 0.000000432 0.000000199 35 1 0.000000358 -0.000002022 -0.000001337 36 1 -0.000000690 -0.000003128 -0.000001850 37 1 -0.000001297 -0.000001827 -0.000000959 38 1 -0.000001229 -0.000000602 -0.000000209 39 1 0.000001358 0.000001982 0.000001011 40 1 0.000001326 0.000000731 0.000000227 41 1 0.000001460 0.000001822 0.000000903 42 1 0.000001360 0.000001085 0.000000448 43 1 0.000000141 -0.000000873 -0.000000582 44 1 -0.000001837 -0.000001070 -0.000000336 45 1 -0.000001713 -0.000000591 -0.000000143 46 1 0.000002721 -0.000000454 -0.000000741 47 1 0.000002735 -0.000001964 -0.000001701 48 1 0.000002602 -0.000001001 -0.000001067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003128 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 0.000000334 RMS 0.000000049 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 Trust test= 0.00D+00 RLast= 2.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00239 0.00291 0.00334 0.00477 0.00722 Eigenvalues --- 0.00898 0.00970 0.01482 0.01622 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02171 0.02183 0.02194 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02233 Eigenvalues --- 0.02240 0.02243 0.02290 0.02317 0.02438 Eigenvalues --- 0.02492 0.02613 0.03205 0.03557 0.04689 Eigenvalues --- 0.04813 0.04918 0.05285 0.05523 0.05568 Eigenvalues --- 0.05637 0.06083 0.06464 0.06853 0.07249 Eigenvalues --- 0.07424 0.08449 0.08574 0.09366 0.12841 Eigenvalues --- 0.15287 0.15711 0.15810 0.15916 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16037 0.16110 0.16163 0.17112 0.18629 Eigenvalues --- 0.19258 0.20690 0.21342 0.22012 0.22192 Eigenvalues --- 0.22764 0.22978 0.23471 0.23698 0.24022 Eigenvalues --- 0.24390 0.24718 0.24949 0.24978 0.25084 Eigenvalues --- 0.25174 0.25386 0.25828 0.25919 0.27925 Eigenvalues --- 0.28143 0.29633 0.30026 0.30239 0.30726 Eigenvalues --- 0.31912 0.33729 0.34376 0.34469 0.34589 Eigenvalues --- 0.34606 0.34882 0.34921 0.35024 0.35293 Eigenvalues --- 0.35365 0.35393 0.35415 0.35430 0.35458 Eigenvalues --- 0.35657 0.35918 0.36124 0.36741 0.37047 Eigenvalues --- 0.40664 0.41424 0.42303 0.42662 0.42980 Eigenvalues --- 0.43055 0.44276 0.45380 0.46360 0.46601 Eigenvalues --- 0.46854 0.46993 0.47239 0.47420 0.47842 Eigenvalues --- 0.48030 0.48663 0.49348 0.51787 0.52377 Eigenvalues --- 0.54086 0.54233 0.54624 0.56170 0.59364 Eigenvalues --- 0.64188 0.67815 1.25842 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-2.13380019D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39331409D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 -0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89004 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 -0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24829 0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 -0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 -0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09593 0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55339 0.00000 0.00000 0.00001 0.00001 -1.55337 D15 2.59040 0.00000 0.00000 0.00001 0.00001 2.59041 D16 0.54157 0.00000 0.00000 0.00001 0.00001 0.54158 D17 1.48099 0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65842 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70725 0.00000 0.00000 0.00002 0.00002 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94594 -0.00000 0.00000 0.00001 0.00001 0.94595 D31 3.06814 -0.00000 0.00000 0.00001 0.00001 3.06815 D32 -1.10195 0.00000 0.00000 0.00001 0.00001 -1.10194 D33 3.06660 0.00000 0.00000 0.00001 0.00001 3.06661 D34 -1.09438 0.00000 0.00000 0.00001 0.00001 -1.09437 D35 1.01871 0.00000 0.00000 0.00001 0.00001 1.01872 D36 -1.11842 0.00000 0.00000 0.00001 0.00001 -1.11841 D37 1.00379 -0.00000 0.00000 0.00001 0.00001 1.00379 D38 3.11688 0.00000 0.00000 0.00001 0.00001 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 -0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14163 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98310 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00000 -0.00000 -0.80525 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32951 0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 0.00000 0.00000 -0.00001 -0.00001 -2.86784 D69 -0.01404 0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85478 -0.00000 0.00000 -0.00001 -0.00001 2.85477 D74 -0.28466 -0.00000 0.00000 -0.00001 -0.00001 -0.28467 D75 -0.29983 -0.00000 0.00000 -0.00001 -0.00001 -0.29984 D76 2.84390 -0.00000 0.00000 -0.00001 -0.00001 2.84389 D77 3.13310 0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.099377D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995283 7.984993 6.707000 2 9 0 -2.013256 10.796954 2.824107 3 9 0 2.465008 9.474913 0.055341 4 8 0 1.049350 8.394184 4.508635 5 7 0 1.082628 11.161259 5.094713 6 7 0 2.109831 10.877147 5.921971 7 7 0 2.698286 12.493228 4.451690 8 7 0 -0.529510 7.361451 6.476905 9 7 0 3.814720 4.262534 11.911969 10 6 0 3.050881 11.702725 5.498299 11 6 0 1.451398 12.117212 4.223889 12 6 0 -0.144338 10.404383 5.144987 13 6 0 -0.083827 9.167760 4.205479 14 6 0 -1.387559 8.322383 4.373125 15 6 0 -1.376792 7.100104 3.447923 16 6 0 -1.519750 7.874606 5.800606 17 6 0 -2.201346 7.297037 8.062449 18 6 0 -0.888213 7.035640 7.764944 19 6 0 3.015736 4.734961 11.210633 20 6 0 0.111599 6.450095 8.664308 21 6 0 -0.089912 6.416694 10.052585 22 6 0 0.857140 5.851895 10.892021 23 6 0 2.034202 5.314802 10.349165 24 6 0 2.251418 5.349806 8.964342 25 6 0 1.294771 5.913921 8.134131 26 6 0 0.063575 9.644275 2.769433 27 6 0 1.204423 9.322828 2.034226 28 6 0 1.351660 9.799486 0.739534 29 6 0 0.395585 10.598722 0.128779 30 6 0 -0.747995 10.925732 0.851696 31 6 0 -0.893003 10.448034 2.145214 32 1 0 4.024828 11.739404 5.967459 33 1 0 0.788524 12.504033 3.463098 34 1 0 0.848974 7.941032 5.352919 35 1 0 -2.242249 8.957263 4.125855 36 1 0 -2.739490 7.104879 8.980150 37 1 0 -0.985587 6.851390 10.484966 38 1 0 0.697384 5.831411 11.965105 39 1 0 3.163168 4.933130 8.548627 40 1 0 1.454057 5.936109 7.061425 41 1 0 1.973107 8.705235 2.482057 42 1 0 0.544976 10.954417 -0.884947 43 1 0 -1.528243 11.547348 0.425291 44 1 0 -0.975345 11.056831 4.874955 45 1 0 -0.275453 10.079370 6.178279 46 1 0 -0.498776 6.482914 3.651682 47 1 0 -2.274102 6.495433 3.601925 48 1 0 -1.346556 7.413053 2.401009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893706 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621613 4.241520 4.796237 0.000000 5 N 5.414563 3.856536 5.490902 2.828656 0.000000 6 N 5.919714 5.157814 6.042331 3.047498 1.349156 7 N 7.604429 5.265454 5.337839 4.418642 2.190428 8 N 2.553779 5.229447 7.393939 2.726430 4.352927 9 N 9.344760 12.619556 13.021914 8.917800 10.076294 10 C 7.199902 5.798035 5.910346 3.991491 2.080886 11 C 6.558510 3.963117 5.038446 3.755484 1.344684 12 C 4.052310 3.005570 5.794574 2.422960 1.442509 13 C 4.016606 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985709 5.900327 2.441730 3.831674 15 C 3.744881 3.802753 5.648783 2.947188 5.025300 16 C 1.735205 4.200382 7.172680 2.922229 4.251205 17 C 1.714895 6.302780 9.520073 4.939671 5.875725 18 C 2.541705 6.310711 8.753977 4.025337 5.294816 19 C 8.183995 11.505318 12.133053 7.885009 9.079575 20 C 3.979910 7.584071 9.423501 4.682785 5.989988 21 C 4.700392 8.668151 10.762213 5.995313 6.961770 22 C 6.075005 9.888581 11.538853 6.873704 7.864412 23 C 6.759513 10.151966 11.111027 6.675651 7.918069 24 C 6.290284 9.249938 9.820002 5.528701 7.079059 25 C 4.972988 7.936209 8.906007 4.399563 6.067752 26 C 5.254927 2.375896 3.627928 2.357817 2.957471 27 C 6.423562 3.626350 2.351210 2.647475 3.572288 28 C 7.602563 4.082040 1.346480 4.033905 4.571038 29 C 7.848729 3.620304 2.356024 4.946770 5.044698 30 C 6.926964 2.346885 3.614200 4.797122 4.627077 31 C 5.594287 1.355584 4.073177 3.684670 3.620960 32 H 7.995279 6.872215 6.520284 4.708730 3.122896 33 H 6.727691 3.342514 4.857877 4.248769 2.133473 34 H 4.076000 4.769019 5.747059 0.978935 3.239000 35 H 2.859139 2.265270 6.244622 3.361279 4.105007 36 H 2.450968 7.214964 10.599815 6.001005 6.794072 37 H 4.426845 8.678268 11.294536 6.499055 7.204672 38 H 6.776531 10.749978 12.579431 7.892442 8.703906 39 H 7.115615 9.692777 9.656662 5.724391 7.419417 40 H 4.911229 7.321539 7.913935 3.566884 5.595364 41 H 6.561539 4.514795 2.592937 2.248799 3.694723 42 H 8.887552 4.508484 2.599922 5.991654 6.007345 43 H 7.369019 2.559813 4.514188 5.767159 5.363694 44 H 4.107643 2.313173 6.129206 3.365007 2.072306 45 H 3.473246 3.845174 6.735418 2.717106 2.046700 46 H 4.221820 4.646447 5.538027 2.604614 5.144908 47 H 3.518577 4.379055 6.626819 3.933537 5.938516 48 H 4.646178 3.474807 4.927621 3.338423 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431047 6.391815 0.000000 9 N 9.085142 11.164520 7.616793 0.000000 10 C 1.321610 1.358164 5.711700 9.852667 0.000000 11 C 2.203357 1.322124 5.622930 11.242234 2.086688 12 C 2.430738 3.595059 3.343919 9.959342 3.466979 13 C 3.268101 4.342754 2.936113 9.932266 4.233654 14 C 4.599726 5.839200 2.466886 10.018994 5.691439 15 C 5.704691 6.833710 3.156093 10.326843 6.707641 16 C 4.712095 6.398678 1.304333 8.879887 5.969635 17 C 5.998756 8.002773 2.305024 7.760158 7.319210 18 C 5.209797 7.322971 1.376178 6.856056 6.514278 19 C 8.155798 10.294406 6.471120 1.163372 9.010090 20 C 5.577824 7.807468 2.454857 5.389418 6.800963 21 C 6.465020 8.721717 3.724420 4.831549 7.651681 22 C 7.178007 9.432656 4.867731 3.509079 8.254510 23 C 7.109532 9.314023 5.075016 2.592271 8.085177 24 C 6.310908 8.461218 4.238823 3.509213 7.280946 25 C 5.494686 7.669257 2.858276 4.832110 6.598619 26 C 3.955456 4.229447 4.394130 11.252563 4.539595 27 C 4.283717 4.257605 5.156638 11.401317 4.590547 28 C 5.347321 4.780142 6.511547 12.710146 5.399585 29 C 6.047912 5.251586 7.185710 13.808741 6.091073 30 C 5.820414 5.224352 6.662943 13.694751 6.051950 31 C 4.844073 4.732865 5.331291 12.482490 5.326504 32 H 2.100660 2.150702 6.337823 9.554314 1.081679 33 H 3.230893 2.150493 6.104621 12.184563 3.146808 34 H 3.245666 4.995464 1.870688 8.083819 4.361176 35 H 5.084543 6.084250 3.317759 10.924784 6.118691 36 H 6.862825 8.894417 3.349041 7.722186 8.172628 37 H 6.827096 9.044428 4.066045 5.637504 8.043342 38 H 7.998370 10.238888 5.828090 3.490270 9.046040 39 H 6.583325 8.611393 4.881049 3.490886 7.425935 40 H 5.112949 7.166215 2.511533 5.648129 6.184421 41 H 4.070492 4.330616 4.901801 10.585479 4.386828 42 H 6.984904 5.956877 8.262009 14.806539 6.898214 43 H 6.625575 5.913554 7.425714 14.613676 6.835783 44 H 3.262950 3.967109 4.052265 10.891592 4.125074 45 H 2.528185 4.201303 2.746052 9.134565 3.763263 46 H 5.591808 6.854567 2.958827 9.579597 6.576966 47 H 6.618224 7.837110 3.472621 10.541177 7.685542 48 H 6.028576 6.809862 4.157301 11.270444 6.879821 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953196 2.505704 1.501892 2.481009 17 C 7.163182 4.732702 4.781183 3.914677 4.691751 18 C 6.620818 4.331969 4.226436 3.661897 4.345059 19 C 10.283938 8.883720 8.850378 8.888763 9.227561 20 C 7.323155 5.299765 5.225423 4.916013 5.463378 21 C 8.297304 6.323698 6.461970 6.129585 6.763481 22 C 9.169042 7.399764 7.522648 7.323796 7.871663 23 C 9.172320 7.598246 7.554880 7.514456 7.902489 24 C 8.301188 6.773173 6.532758 6.569447 6.830690 25 C 7.334531 5.583033 5.284156 5.209678 5.523117 26 C 3.186991 2.502848 1.520204 2.534762 3.001301 27 C 3.558680 3.558897 2.529422 3.631764 3.688049 28 C 4.185993 4.691687 3.804271 4.784156 4.697498 29 C 4.493382 5.048923 4.347065 5.135737 5.137933 30 C 4.198647 4.366755 3.844404 4.425712 4.665962 31 C 3.550107 3.092093 2.557060 3.118745 3.624877 32 H 3.131345 4.454289 5.157419 6.596353 7.553057 33 H 1.080664 2.847370 3.527441 4.801009 5.821621 34 H 4.367849 2.664207 1.921353 2.471336 3.047984 35 H 4.861884 2.744816 2.170122 1.093028 2.158158 36 H 8.081401 5.685949 5.839992 4.953252 5.697588 37 H 8.536326 6.468913 6.753569 6.299206 7.052296 38 H 10.000313 8.254367 8.482530 8.257729 8.857437 39 H 8.558303 7.242856 6.880262 7.044925 7.164091 40 H 6.801298 5.117917 4.578765 4.582143 4.735608 41 H 3.866232 3.802877 2.723067 3.875150 3.838119 42 H 5.317321 6.094079 5.431388 6.189477 6.109229 43 H 4.861311 5.049464 4.694528 5.099567 5.379332 44 H 2.727156 1.090495 2.193534 2.810509 4.225313 45 H 3.309752 1.091108 2.181672 2.753609 4.188534 46 H 5.989650 4.211117 2.772593 2.166578 1.092407 47 H 6.772783 4.711351 3.507551 2.172200 1.092936 48 H 5.768930 4.233532 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716914 3.032127 2.500736 3.716766 1.403224 22 C 5.971891 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942896 3.760036 2.451130 2.424764 25 C 4.148633 3.760449 2.481929 3.717060 1.403020 26 C 3.850539 6.217348 5.715418 10.201493 6.704822 27 C 4.868683 7.214053 6.515480 10.418053 7.307862 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977098 8.523773 12.808449 9.494577 30 C 5.864868 8.202110 7.933818 12.641158 9.044729 31 C 4.514115 6.830389 6.574635 11.406106 7.713062 32 H 6.760684 7.930249 7.035220 8.807460 7.110776 33 H 5.676589 7.563476 7.156860 11.195680 8.010055 34 H 2.411574 4.130464 3.107317 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824472 2.746863 2.727993 4.584370 2.163250 38 H 6.862316 5.077540 4.648186 2.673236 3.408985 39 H 6.175243 5.882383 4.631241 2.673440 3.409785 40 H 3.767090 4.026927 2.681443 4.593204 2.153046 41 H 4.889045 7.109842 6.235671 9.645630 6.838939 42 H 7.644930 10.048613 9.603721 13.823507 10.567166 43 H 6.510231 8.766093 8.639192 13.541785 9.826111 44 H 3.358536 5.079297 4.952738 9.799775 6.063222 45 H 2.559667 3.873052 3.486728 8.044825 4.416082 46 H 2.756278 4.797542 4.168464 8.517328 5.049758 47 H 2.702843 4.532564 4.420773 9.432607 5.596547 48 H 3.435154 5.726782 5.396695 10.188780 6.502493 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431470 1.402192 0.000000 25 C 2.418801 2.793085 2.410825 1.386596 0.000000 26 C 7.967757 8.999351 8.948745 7.848950 6.649163 27 C 8.626413 9.519901 9.267741 8.056526 6.988394 28 C 10.012710 10.904175 10.626536 9.394503 8.353498 29 C 10.779935 11.772544 11.621582 10.443295 9.318881 30 C 10.267466 11.363468 11.376514 10.290892 9.073312 31 C 8.911969 10.034647 10.110560 9.076333 7.823788 32 H 7.870870 8.303512 8.027294 7.276899 6.788514 33 H 9.013806 9.972189 10.032681 9.142577 8.093479 34 H 5.029113 5.919984 5.767523 4.660867 3.470310 35 H 6.798027 8.064151 8.383623 7.524476 6.151318 36 H 2.940064 4.261569 5.278893 5.290528 4.290616 37 H 1.085424 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413705 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173516 8.950666 8.566805 7.304545 6.340151 42 H 11.858484 12.838620 12.658133 11.460022 10.359178 43 H 11.003508 12.152394 12.248221 11.207620 9.956461 44 H 7.008761 8.164218 8.485002 7.726916 6.498091 45 H 5.334779 6.432237 6.740319 6.042847 4.862296 46 H 6.414290 7.393186 7.255118 6.088666 4.861369 47 H 6.810866 7.960171 8.092009 7.109733 5.797922 48 H 7.817832 8.910150 8.888496 7.764003 6.487888 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505312 5.409699 6.183876 6.968698 7.043645 33 H 3.030666 3.512081 3.879368 3.860349 3.416335 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102168 36 H 7.271774 8.289729 9.586771 10.019101 9.199822 37 H 8.272266 9.072990 10.446408 11.099582 10.462150 38 H 9.974970 10.538949 11.924226 12.763892 12.310527 39 H 8.074741 8.095897 9.377895 10.519139 10.509577 40 H 5.839960 6.066705 7.409621 8.421514 8.264750 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978429 4.908929 4.961401 4.031809 45 H 3.453183 4.464926 5.683818 6.108721 5.414066 46 H 3.329986 3.685398 4.785851 5.490956 5.257439 47 H 4.009113 4.748892 5.679455 6.002245 5.433260 48 H 2.665062 3.207688 3.966855 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.360995 0.000000 33 H 2.965044 4.162949 0.000000 34 H 4.428195 4.989122 4.939236 0.000000 35 H 2.822375 7.099864 4.712156 3.477652 0.000000 36 H 7.829594 8.735623 8.487379 5.170399 5.219459 37 H 9.082724 8.330954 9.187299 5.557952 6.815584 38 H 10.966896 9.052515 10.808160 6.942225 8.936791 39 H 9.373920 7.330092 9.424442 4.961403 8.060588 40 H 7.073563 6.440797 7.518545 2.702746 5.604250 41 H 3.371261 5.056063 4.098359 3.176402 4.531535 42 H 3.392062 7.725351 4.622351 6.934254 6.071688 43 H 2.137792 7.847873 3.938391 6.552723 4.573021 44 H 2.798017 5.163449 2.683089 3.642087 2.564056 45 H 4.096693 4.614388 3.792526 2.553045 3.056117 46 H 4.259934 7.311395 6.160079 2.614717 3.063811 47 H 4.433114 8.530621 6.745534 3.861261 2.517166 48 H 3.079326 7.764576 5.621804 3.716569 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726920 2.462430 0.000000 39 H 6.304290 4.964000 4.308053 0.000000 40 H 4.757453 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731389 9.990722 7.242119 5.376624 42 H 11.087236 12.184103 13.834459 11.493613 9.442175 43 H 9.715362 11.115014 13.068766 11.478057 9.187948 44 H 5.965129 7.011281 8.965114 8.253658 6.074903 45 H 4.771745 5.428784 7.244233 6.627702 4.575780 46 H 5.813795 6.860505 8.424266 6.308069 3.967228 47 H 5.432615 7.011649 8.900193 7.514955 5.116654 48 H 6.732037 8.111480 9.907129 8.017533 5.634206 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958048 4.510632 0.000000 45 H 4.539419 7.164355 6.068057 1.773115 0.000000 46 H 3.523767 6.454825 6.092445 4.758596 4.400916 47 H 4.916921 6.925444 6.014079 4.910573 4.845286 48 H 3.563210 5.188127 4.585724 4.419878 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432740470 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888654201 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2387. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2822 2442. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2387. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2769 368. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000217 -0.000003011 -0.000001873 2 9 -0.000000528 -0.000001614 -0.000000908 3 9 0.000002080 0.000002590 0.000001308 4 8 0.000000696 0.000000669 0.000000397 5 7 -0.000001956 0.000001112 0.000000419 6 7 -0.000002031 0.000001292 0.000001683 7 7 -0.000003362 0.000002053 0.000001678 8 7 0.000000523 -0.000000900 -0.000000555 9 7 0.000000131 0.000002067 0.000001253 10 6 -0.000002687 0.000002223 0.000002026 11 6 -0.000002279 0.000001291 0.000000906 12 6 -0.000001574 -0.000000492 -0.000000006 13 6 0.000000066 -0.000000241 -0.000000136 14 6 0.000000789 -0.000001312 -0.000000985 15 6 0.000002313 -0.000001184 -0.000001133 16 6 0.000000331 -0.000001604 -0.000001157 17 6 -0.000000275 -0.000002547 -0.000001570 18 6 0.000000026 -0.000001415 -0.000000748 19 6 0.000000311 0.000001347 0.000001089 20 6 0.000000018 -0.000000636 -0.000000493 21 6 -0.000000663 -0.000001033 -0.000000581 22 6 -0.000000816 -0.000000251 -0.000000077 23 6 0.000000044 0.000000790 0.000000389 24 6 0.000000824 0.000001153 0.000000462 25 6 0.000000679 0.000000506 0.000000180 26 6 0.000000524 0.000000155 0.000000038 27 6 0.000001224 0.000001233 0.000000533 28 6 0.000001404 0.000001569 0.000000714 29 6 0.000001157 0.000000774 0.000000368 30 6 0.000000471 -0.000000275 -0.000000284 31 6 0.000000105 -0.000000544 -0.000000411 32 1 -0.000002991 0.000003070 0.000002490 33 1 -0.000002198 0.000000581 0.000000967 34 1 0.000000528 0.000000495 0.000000181 35 1 0.000000341 -0.000001982 -0.000001323 36 1 -0.000000711 -0.000003114 -0.000001884 37 1 -0.000001284 -0.000001859 -0.000000939 38 1 -0.000001211 -0.000000628 -0.000000172 39 1 0.000001426 0.000001964 0.000001009 40 1 0.000001362 0.000000718 0.000000235 41 1 0.000001450 0.000001824 0.000000909 42 1 0.000001345 0.000001079 0.000000478 43 1 0.000000144 -0.000000871 -0.000000576 44 1 -0.000001848 -0.000000985 -0.000000366 45 1 -0.000001718 -0.000000671 -0.000000046 46 1 0.000002713 -0.000000447 -0.000000734 47 1 0.000002724 -0.000001953 -0.000001689 48 1 0.000002599 -0.000000989 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003362 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 0.000000399 RMS 0.000000058 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= -3.18D-12 DEPred=-5.10D-12 R= 6.24D-01 Trust test= 6.24D-01 RLast= 5.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00230 0.00287 0.00329 0.00458 0.00727 Eigenvalues --- 0.00894 0.00972 0.01499 0.01624 0.01655 Eigenvalues --- 0.01812 0.01901 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02194 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02243 0.02291 0.02317 0.02449 Eigenvalues --- 0.02492 0.02592 0.03205 0.03559 0.04691 Eigenvalues --- 0.04827 0.04914 0.05287 0.05539 0.05576 Eigenvalues --- 0.05638 0.06093 0.06498 0.06862 0.07272 Eigenvalues --- 0.07426 0.08449 0.08573 0.09379 0.12856 Eigenvalues --- 0.15323 0.15739 0.15815 0.15920 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16019 Eigenvalues --- 0.16037 0.16114 0.16168 0.17133 0.18638 Eigenvalues --- 0.19464 0.20610 0.21357 0.22025 0.22185 Eigenvalues --- 0.22784 0.22980 0.23462 0.23765 0.24001 Eigenvalues --- 0.24425 0.24740 0.24950 0.24968 0.25087 Eigenvalues --- 0.25193 0.25381 0.25826 0.25892 0.27924 Eigenvalues --- 0.28269 0.29622 0.29996 0.30238 0.30725 Eigenvalues --- 0.31982 0.33736 0.34406 0.34472 0.34596 Eigenvalues --- 0.34681 0.34888 0.34924 0.35024 0.35295 Eigenvalues --- 0.35366 0.35393 0.35417 0.35432 0.35459 Eigenvalues --- 0.35658 0.35919 0.36112 0.36732 0.37109 Eigenvalues --- 0.41211 0.41521 0.42300 0.42679 0.42905 Eigenvalues --- 0.43187 0.44327 0.45382 0.46305 0.46585 Eigenvalues --- 0.46861 0.47017 0.47224 0.47437 0.47848 Eigenvalues --- 0.48045 0.48676 0.49368 0.51989 0.52543 Eigenvalues --- 0.53726 0.54331 0.55007 0.56211 0.59597 Eigenvalues --- 0.64017 0.67640 1.25884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-2.60060655D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30369014D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 -0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 -0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 -0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 -0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 -0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 -0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 -0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 -0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 -0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 -0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 -0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89004 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 -0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 -0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 -0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09593 0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55337 -0.00000 0.00000 -0.00001 -0.00001 -1.55339 D15 2.59041 -0.00000 0.00000 -0.00001 -0.00001 2.59040 D16 0.54158 -0.00000 0.00000 -0.00001 -0.00001 0.54157 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94595 0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10195 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06660 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09438 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11688 D39 -1.04089 -0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98310 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99984 -0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80525 0.00000 0.00000 0.00000 0.00000 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 -0.00000 0.00000 0.00000 0.00000 1.32951 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86784 -0.00000 0.00000 0.00000 0.00000 -2.86784 D69 -0.01404 -0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00001 0.00001 2.85479 D74 -0.28467 0.00000 0.00000 0.00001 0.00001 -0.28466 D75 -0.29984 0.00000 0.00000 0.00001 0.00001 -0.29983 D76 2.84389 0.00000 0.00000 0.00001 0.00001 2.84391 D77 3.13309 -0.00000 0.00000 0.00000 0.00000 3.13309 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 0.00000 0.00000 -0.00000 -0.00000 0.03254 D103 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.642412D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995284 7.984991 6.707000 2 9 0 -2.013256 10.796958 2.824108 3 9 0 2.464998 9.474903 0.055334 4 8 0 1.049350 8.394187 4.508634 5 7 0 1.082632 11.161258 5.094713 6 7 0 2.109826 10.877152 5.921985 7 7 0 2.698300 12.493215 4.451691 8 7 0 -0.529508 7.361457 6.476907 9 7 0 3.814722 4.262537 11.911970 10 6 0 3.050883 11.702722 5.498312 11 6 0 1.451414 12.117201 4.223881 12 6 0 -0.144337 10.404387 5.144985 13 6 0 -0.083828 9.167764 4.205479 14 6 0 -1.387559 8.322387 4.373127 15 6 0 -1.376795 7.100108 3.447924 16 6 0 -1.519749 7.874610 5.800607 17 6 0 -2.201346 7.297034 8.062449 18 6 0 -0.888213 7.035641 7.764945 19 6 0 3.015738 4.734963 11.210633 20 6 0 0.111600 6.450097 8.664308 21 6 0 -0.089920 6.416677 10.052584 22 6 0 0.857133 5.851878 10.892020 23 6 0 2.034204 5.314803 10.349165 24 6 0 2.251428 5.349825 8.964344 25 6 0 1.294780 5.913940 8.134133 26 6 0 0.063573 9.644276 2.769432 27 6 0 1.204418 9.322825 2.034222 28 6 0 1.351653 9.799480 0.739528 29 6 0 0.395578 10.598716 0.128775 30 6 0 -0.747999 10.925731 0.851694 31 6 0 -0.893005 10.448035 2.145213 32 1 0 4.024826 11.739404 5.967481 33 1 0 0.788548 12.504015 3.463080 34 1 0 0.848973 7.941038 5.352920 35 1 0 -2.242249 8.957268 4.125858 36 1 0 -2.739492 7.104873 8.980148 37 1 0 -0.985602 6.851358 10.484964 38 1 0 0.697369 5.831380 11.965102 39 1 0 3.163185 4.933164 8.548630 40 1 0 1.454073 5.936141 7.061429 41 1 0 1.973102 8.705230 2.482053 42 1 0 0.544968 10.954409 -0.884953 43 1 0 -1.528246 11.547347 0.425290 44 1 0 -0.975342 11.056838 4.874951 45 1 0 -0.275454 10.079375 6.178277 46 1 0 -0.498780 6.482917 3.651683 47 1 0 -2.274106 6.495438 3.601929 48 1 0 -1.346561 7.413057 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893709 0.000000 3 F 8.733795 5.428508 0.000000 4 O 4.621614 4.241520 4.796237 0.000000 5 N 5.414568 3.856538 5.490908 2.828654 0.000000 6 N 5.919712 5.157817 6.042354 3.047505 1.349156 7 N 7.604433 5.265460 5.337845 4.418633 2.190427 8 N 2.553779 5.229447 7.393939 2.726430 4.352924 9 N 9.344761 12.619557 13.021917 8.917802 10.076292 10 C 7.199902 5.798041 5.910368 3.991491 2.080886 11 C 6.558518 3.963122 5.038440 3.755472 1.344683 12 C 4.052316 3.005568 5.794577 2.422960 1.442510 13 C 4.016608 2.878394 4.880015 1.405139 2.474952 14 C 2.854046 2.985709 5.900325 2.441730 3.831674 15 C 3.744876 3.802753 5.648779 2.947189 5.025300 16 C 1.735205 4.200383 7.172679 2.922229 4.251204 17 C 1.714895 6.302782 9.520072 4.939673 5.875730 18 C 2.541705 6.310713 8.753978 4.025339 5.294817 19 C 8.183996 11.505319 12.133056 7.885011 9.079573 20 C 3.979910 7.584073 9.423502 4.682786 5.989988 21 C 4.700392 8.668158 10.762220 5.995320 6.961783 22 C 6.075004 9.888587 11.538860 6.873710 7.864422 23 C 6.759513 10.151967 11.111029 6.675653 7.918067 24 C 6.290285 9.249934 9.819997 5.528696 7.079045 25 C 4.972988 7.936204 8.906001 4.399557 6.067737 26 C 5.254928 2.375896 3.627928 2.357818 2.957474 27 C 6.423562 3.626350 2.351210 2.647476 3.572293 28 C 7.602562 4.082040 1.346480 4.033906 4.571045 29 C 7.848729 3.620304 2.356024 4.946770 5.044704 30 C 6.926965 2.346885 3.614200 4.797123 4.627083 31 C 5.594288 1.355584 4.073177 3.684670 3.620964 32 H 7.995276 6.872222 6.520315 4.708733 3.122896 33 H 6.727702 3.342519 4.857853 4.248752 2.133473 34 H 4.076000 4.769018 5.747060 0.978935 3.238995 35 H 2.859139 2.265271 6.244621 3.361279 4.105007 36 H 2.450967 7.214966 10.599814 6.001007 6.794078 37 H 4.426845 8.678280 11.294548 6.499067 7.204696 38 H 6.776531 10.749988 12.579442 7.892451 8.703923 39 H 7.115616 9.692769 9.656652 5.724381 7.419393 40 H 4.911230 7.321530 7.913923 3.566868 5.595336 41 H 6.561539 4.514795 2.592937 2.248800 3.694727 42 H 8.887552 4.508484 2.599922 5.991654 6.007352 43 H 7.369020 2.559814 4.514188 5.767159 5.363699 44 H 4.107653 2.313171 6.129206 3.365007 2.072307 45 H 3.473250 3.845170 6.735421 2.717107 2.046700 46 H 4.221815 4.646447 5.538022 2.604616 5.144908 47 H 3.518570 4.379055 6.626814 3.933538 5.938516 48 H 4.646174 3.474806 4.927616 3.338425 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431042 6.391807 0.000000 9 N 9.085138 11.164508 7.616794 0.000000 10 C 1.321610 1.358164 5.711692 9.852655 0.000000 11 C 2.203357 1.322123 5.622924 11.242227 2.086689 12 C 2.430738 3.595058 3.343919 9.959345 3.466979 13 C 3.268107 4.342751 2.936113 9.932268 4.233656 14 C 4.599728 5.839198 2.466887 10.018995 5.691439 15 C 5.704697 6.833707 3.156095 10.326845 6.707644 16 C 4.712092 6.398674 1.304333 8.879888 5.969632 17 C 5.998754 8.002775 2.305024 7.760159 7.319208 18 C 5.209793 7.322967 1.376178 6.856057 6.514272 19 C 8.155793 10.294394 6.471121 1.163372 9.010079 20 C 5.577819 7.807461 2.454856 5.389419 6.800955 21 C 6.465027 8.721726 3.724421 4.831549 7.651687 22 C 7.178013 9.432661 4.867732 3.509079 8.254514 23 C 7.109527 9.314012 5.075016 2.592271 8.085167 24 C 6.310891 8.461191 4.238821 3.509214 7.280920 25 C 5.494668 7.669231 2.858274 4.832110 6.598594 26 C 3.955468 4.229449 4.394130 11.252566 4.539605 27 C 4.283736 4.257606 5.156638 11.401320 4.590562 28 C 5.347341 4.780148 6.511547 12.710149 5.399605 29 C 6.047930 5.251596 7.185709 13.808743 6.091092 30 C 5.820427 5.224362 6.662943 13.694753 6.051965 31 C 4.844083 4.732872 5.331292 12.482493 5.326515 32 H 2.100660 2.150703 6.337814 9.554299 1.081679 33 H 3.230893 2.150493 6.104616 12.184557 3.146808 34 H 3.245667 4.995453 1.870688 8.083821 4.361171 35 H 5.084544 6.084251 3.317759 10.924785 6.118692 36 H 6.862823 8.894422 3.349041 7.722187 8.172628 37 H 6.827113 9.044450 4.066047 5.637504 8.043360 38 H 7.998382 10.238903 5.828091 3.490270 9.046052 39 H 6.583298 8.611353 4.881047 3.490887 7.425898 40 H 5.112918 7.166174 2.511530 5.648129 6.184383 41 H 4.070512 4.330614 4.901801 10.585482 4.386843 42 H 6.984923 5.956889 8.262009 14.806541 6.898235 43 H 6.625586 5.913566 7.425714 14.613678 6.835797 44 H 3.262948 3.967111 4.052268 10.891597 4.125073 45 H 2.528181 4.201302 2.746052 9.134570 3.763260 46 H 5.591815 6.854562 2.958830 9.579600 6.576968 47 H 6.618228 7.837107 3.472623 10.541179 7.685544 48 H 6.028584 6.809861 4.157303 11.270446 6.879827 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325129 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811376 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953197 2.505704 1.501892 2.481009 17 C 7.163188 4.732708 4.781185 3.914677 4.691748 18 C 6.620818 4.331973 4.226438 3.661897 4.345059 19 C 10.283932 8.883723 8.850380 8.888765 9.227562 20 C 7.323153 5.299769 5.225425 4.916013 5.463378 21 C 8.297317 6.323711 6.461978 6.129587 6.763480 22 C 9.169052 7.399776 7.522655 7.323798 7.871662 23 C 9.172315 7.598249 7.554882 7.514457 7.902490 24 C 8.301167 6.773167 6.532754 6.569446 6.830694 25 C 7.334510 5.583026 5.284151 5.209677 5.523121 26 C 3.186987 2.502848 1.520204 2.534761 3.001300 27 C 3.558673 3.558899 2.529422 3.631762 3.688046 28 C 4.185988 4.691689 3.804272 4.784154 4.697494 29 C 4.493382 5.048924 4.347064 5.135735 5.137930 30 C 4.198650 4.366755 3.844404 4.425711 4.665960 31 C 3.550109 3.092093 2.557060 3.118744 3.624876 32 H 3.131345 4.454288 5.157424 6.596354 7.553062 33 H 1.080664 2.847370 3.527431 4.801005 5.821611 34 H 4.367837 2.664206 1.921353 2.471336 3.047986 35 H 4.861885 2.744815 2.170122 1.093028 2.158158 36 H 8.081410 5.685956 5.839994 4.953252 5.697584 37 H 8.536352 6.468935 6.753582 6.299210 7.052293 38 H 10.000331 8.254384 8.482540 8.257732 8.857435 39 H 8.558270 7.242843 6.880253 7.044922 7.164095 40 H 6.801263 5.117899 4.578752 4.582140 4.735615 41 H 3.866221 3.802879 2.723067 3.875149 3.838117 42 H 5.317322 6.094080 5.431388 6.189475 6.109225 43 H 4.861317 5.049464 4.694528 5.099566 5.379330 44 H 2.727160 1.090495 2.193534 2.810511 4.225315 45 H 3.309754 1.091108 2.181672 2.753607 4.188533 46 H 5.989642 4.211117 2.772593 2.166578 1.092407 47 H 6.772779 4.711350 3.507551 2.172200 1.092936 48 H 5.768924 4.233532 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217349 5.715420 10.201496 6.704823 27 C 4.868682 7.214054 6.515481 10.418055 7.307863 28 C 6.128996 8.515351 7.874788 11.750002 8.692424 29 C 6.577151 8.977099 8.523774 12.808451 9.494579 30 C 5.864868 8.202112 7.933819 12.641160 9.044730 31 C 4.514115 6.830391 6.574636 11.406108 7.713063 32 H 6.760680 7.930244 7.035212 8.807445 7.110766 33 H 5.676589 7.563486 7.156863 11.195674 8.010054 34 H 2.411573 4.130465 3.107317 7.020441 3.705660 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611673 2.942314 37 H 4.824475 2.746860 2.727994 4.584370 2.163250 38 H 6.862317 5.077539 4.648186 2.673236 3.408985 39 H 6.175241 5.882384 4.631241 2.673441 3.409785 40 H 3.767088 4.026929 2.681443 4.593204 2.153046 41 H 4.889044 7.109843 6.235672 9.645633 6.838941 42 H 7.644929 10.048613 9.603722 13.823509 10.567167 43 H 6.510231 8.766095 8.639194 13.541787 9.826112 44 H 3.358541 5.079307 4.952745 9.799780 6.063228 45 H 2.559667 3.873059 3.486732 8.044830 4.416087 46 H 2.756277 4.797539 4.168463 8.517330 5.049758 47 H 2.702842 4.532558 4.420771 9.432609 5.596546 48 H 3.435154 5.726779 5.396695 10.188782 6.502493 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793627 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967764 8.999358 8.948747 7.848946 6.649157 27 C 8.626421 9.519908 9.267743 8.056521 6.988388 28 C 10.012717 10.904182 10.626538 9.394499 8.353492 29 C 10.779942 11.772551 11.621584 10.443290 9.318876 30 C 10.267473 11.363475 11.376516 10.290887 9.073307 31 C 8.911976 10.034653 10.110561 9.076329 7.823783 32 H 7.870872 8.303513 8.027280 7.276870 6.788487 33 H 9.013821 9.972200 10.032676 9.142557 8.093460 34 H 5.029119 5.919990 5.767525 4.660863 3.470304 35 H 6.798029 8.064152 8.383624 7.524474 6.151316 36 H 2.940062 4.261568 5.278895 5.290531 4.290619 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173524 8.950673 8.566807 7.304540 6.340145 42 H 11.858491 12.838627 12.658135 11.460018 10.359172 43 H 11.003516 12.152400 12.248223 11.207616 9.956456 44 H 7.008777 8.164232 8.485007 7.726912 6.498086 45 H 5.334795 6.432251 6.740324 6.042842 4.862289 46 H 6.414289 7.393185 7.255120 6.088670 4.861374 47 H 6.810861 7.960166 8.092010 7.109738 5.797927 48 H 7.817832 8.910150 8.888498 7.764006 6.487891 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505325 5.409721 6.183902 6.968723 7.043664 33 H 3.030651 3.512059 3.879347 3.860334 3.416328 34 H 3.192536 3.612400 4.998988 5.878819 5.632029 35 H 2.762007 4.048220 5.009260 5.062525 4.102167 36 H 7.271776 8.289730 9.586771 10.019102 9.199823 37 H 8.272279 9.073002 10.446421 11.099595 10.462163 38 H 9.974980 10.538959 11.924236 12.763903 12.310537 39 H 8.074732 8.095887 9.377886 10.519130 10.509568 40 H 5.839948 6.066692 7.409609 8.421503 8.264740 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740052 3.978428 4.908928 4.961399 4.031807 45 H 3.453184 4.464928 5.683820 6.108722 5.414065 46 H 3.329984 3.685395 4.785847 5.490952 5.257436 47 H 4.009111 4.748889 5.679451 6.002242 5.433257 48 H 2.665061 3.207685 3.966850 4.283285 3.885554 31 32 33 34 35 31 C 0.000000 32 H 6.361008 0.000000 33 H 2.965038 4.162949 0.000000 34 H 4.428195 4.989119 4.939222 0.000000 35 H 2.822375 7.099865 4.712157 3.477651 0.000000 36 H 7.829596 8.735619 8.487393 5.170400 5.219458 37 H 9.082737 8.330968 9.187328 5.557962 6.815588 38 H 10.966906 9.052523 10.808180 6.942233 8.936793 39 H 9.373912 7.330051 9.424410 4.961395 8.060585 40 H 7.073552 6.440757 7.518511 2.702731 5.604246 41 H 3.371261 5.056084 4.098335 3.176403 4.531534 42 H 3.392062 7.725379 4.622337 6.934254 6.071686 43 H 2.137792 7.847890 3.938391 6.552723 4.573020 44 H 2.798015 5.163448 2.683097 3.642086 2.564057 45 H 4.096692 4.614384 3.792529 2.553045 3.056113 46 H 4.259933 7.311401 6.160065 2.614720 3.063811 47 H 4.433112 8.530625 6.745527 3.861263 2.517166 48 H 3.079324 7.764585 5.621791 3.716571 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324838 0.000000 38 H 4.726918 2.462429 0.000000 39 H 6.304294 4.964000 4.308053 0.000000 40 H 4.757458 4.302352 4.962821 2.477659 0.000000 41 H 8.185043 8.731401 9.990733 7.242109 5.376610 42 H 11.087237 12.184116 13.834470 11.493604 9.442164 43 H 9.715363 11.115027 13.068776 11.478048 9.187938 44 H 5.965140 7.011306 8.965134 8.253648 6.074889 45 H 4.771753 5.428808 7.244252 6.627691 4.575763 46 H 5.813791 6.860502 8.424264 6.308075 3.967236 47 H 5.432608 7.011640 8.900186 7.514964 5.116666 48 H 6.732033 8.111479 9.907129 8.017537 5.634210 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958047 4.510630 0.000000 45 H 4.539422 7.164356 6.068055 1.773115 0.000000 46 H 3.523764 6.454821 6.092443 4.758597 4.400916 47 H 4.916918 6.925439 6.014077 4.910575 4.845284 48 H 3.563207 5.188123 4.585721 4.419878 4.745973 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8430882951 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7886796798 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 557. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3586 3420. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 557. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2427 95. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 A.U. after 3 cycles NFock= 3 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 -0.000000218 -0.000003022 -0.000001876 2 9 -0.000000483 -0.000001643 -0.000000984 3 9 0.000002155 0.000002580 0.000001253 4 8 0.000000614 0.000000814 0.000000321 5 7 -0.000002196 0.000000567 0.000000884 6 7 -0.000002285 0.000001517 0.000001100 7 7 -0.000002642 0.000002272 0.000001792 8 7 0.000000320 -0.000000857 -0.000000695 9 7 0.000000078 0.000002091 0.000001207 10 6 -0.000002761 0.000002291 0.000001967 11 6 -0.000002371 0.000001004 0.000001342 12 6 -0.000001408 -0.000000427 -0.000000038 13 6 0.000000140 -0.000000089 -0.000000164 14 6 0.000000750 -0.000001302 -0.000000911 15 6 0.000002296 -0.000001142 -0.000001080 16 6 0.000000415 -0.000001700 -0.000001081 17 6 -0.000000405 -0.000002528 -0.000001575 18 6 0.000000054 -0.000001362 -0.000000883 19 6 0.000000340 0.000001347 0.000001097 20 6 0.000000048 -0.000000640 -0.000000373 21 6 -0.000000702 -0.000000996 -0.000000582 22 6 -0.000000643 -0.000000326 -0.000000077 23 6 -0.000000046 0.000000828 0.000000399 24 6 0.000000804 0.000001134 0.000000501 25 6 0.000000792 0.000000416 0.000000142 26 6 0.000000468 0.000000145 0.000000036 27 6 0.000001192 0.000001220 0.000000591 28 6 0.000001424 0.000001544 0.000000791 29 6 0.000001113 0.000000827 0.000000281 30 6 0.000000453 -0.000000273 -0.000000229 31 6 0.000000116 -0.000000556 -0.000000352 32 1 -0.000003000 0.000003098 0.000002422 33 1 -0.000002361 0.000000718 0.000000758 34 1 0.000000592 0.000000392 0.000000255 35 1 0.000000346 -0.000002015 -0.000001333 36 1 -0.000000667 -0.000003122 -0.000001841 37 1 -0.000001282 -0.000001824 -0.000000950 38 1 -0.000001198 -0.000000612 -0.000000168 39 1 0.000001400 0.000001953 0.000001037 40 1 0.000001333 0.000000721 0.000000245 41 1 0.000001451 0.000001820 0.000000913 42 1 0.000001352 0.000001085 0.000000461 43 1 0.000000134 -0.000000875 -0.000000574 44 1 -0.000001859 -0.000001045 -0.000000372 45 1 -0.000001701 -0.000000586 -0.000000131 46 1 0.000002716 -0.000000458 -0.000000748 47 1 0.000002732 -0.000001980 -0.000001710 48 1 0.000002600 -0.000001006 -0.000001071 ------------------------------------------------------------------- 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 0.000000204 RMS 0.000000038 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= 2.73D-12 DEPred=-4.64D-12 R=-5.88D-01 Trust test=-5.88D-01 RLast= 4.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00239 0.00292 0.00347 0.00499 0.00695 Eigenvalues --- 0.00897 0.00972 0.01492 0.01621 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02194 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02289 0.02316 0.02440 Eigenvalues --- 0.02492 0.02621 0.03204 0.03558 0.04690 Eigenvalues --- 0.04821 0.04928 0.05285 0.05529 0.05572 Eigenvalues --- 0.05638 0.06087 0.06491 0.06848 0.07256 Eigenvalues --- 0.07424 0.08429 0.08557 0.09370 0.12846 Eigenvalues --- 0.15298 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16009 0.16020 Eigenvalues --- 0.16037 0.16112 0.16164 0.17113 0.18630 Eigenvalues --- 0.19353 0.20723 0.21252 0.22014 0.22196 Eigenvalues --- 0.22792 0.22975 0.23468 0.23755 0.24028 Eigenvalues --- 0.24411 0.24728 0.24951 0.24973 0.25086 Eigenvalues --- 0.25189 0.25392 0.25828 0.25942 0.27913 Eigenvalues --- 0.28170 0.29625 0.30002 0.30228 0.30711 Eigenvalues --- 0.31949 0.33733 0.34393 0.34471 0.34595 Eigenvalues --- 0.34654 0.34877 0.34924 0.35019 0.35293 Eigenvalues --- 0.35366 0.35392 0.35412 0.35431 0.35458 Eigenvalues --- 0.35658 0.35918 0.36120 0.36736 0.37086 Eigenvalues --- 0.41275 0.41471 0.42295 0.42652 0.42829 Eigenvalues --- 0.43209 0.44296 0.45383 0.46232 0.46570 Eigenvalues --- 0.46856 0.46977 0.47219 0.47429 0.47846 Eigenvalues --- 0.48044 0.48595 0.49357 0.51943 0.52466 Eigenvalues --- 0.53816 0.54310 0.54892 0.56172 0.59472 Eigenvalues --- 0.64065 0.67675 1.25908 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-2.13743700D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39111250D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 -0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 -0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89004 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 -0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 -0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 -0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55339 0.00000 0.00000 0.00001 0.00001 -1.55338 D15 2.59040 0.00000 0.00000 0.00001 0.00001 2.59041 D16 0.54157 0.00000 0.00000 0.00001 0.00001 0.54158 D17 1.48099 0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94594 -0.00000 0.00000 0.00000 0.00000 0.94594 D31 3.06815 -0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10195 0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06660 -0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09438 -0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11688 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14163 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98310 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00000 -0.00000 -0.80525 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32951 0.00000 0.00000 -0.00000 -0.00000 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 0.00000 0.00000 -0.00000 -0.00000 -2.86784 D69 -0.01404 0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28468 D75 -0.29983 -0.00000 0.00000 -0.00002 -0.00002 -0.29985 D76 2.84391 -0.00000 0.00000 -0.00002 -0.00002 2.84389 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03254 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.628186D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995283 7.984993 6.707000 2 9 0 -2.013257 10.796953 2.824106 3 9 0 2.465009 9.474915 0.055342 4 8 0 1.049350 8.394184 4.508635 5 7 0 1.082627 11.161259 5.094714 6 7 0 2.109828 10.877149 5.921975 7 7 0 2.698286 12.493227 4.451692 8 7 0 -0.529510 7.361451 6.476905 9 7 0 3.814721 4.262534 11.911968 10 6 0 3.050879 11.702726 5.498304 11 6 0 1.451399 12.117210 4.223888 12 6 0 -0.144339 10.404383 5.144986 13 6 0 -0.083828 9.167760 4.205479 14 6 0 -1.387559 8.322382 4.373125 15 6 0 -1.376792 7.100104 3.447922 16 6 0 -1.519750 7.874605 5.800605 17 6 0 -2.201345 7.297037 8.062449 18 6 0 -0.888213 7.035640 7.764944 19 6 0 3.015738 4.734960 11.210632 20 6 0 0.111599 6.450095 8.664308 21 6 0 -0.089910 6.416698 10.052585 22 6 0 0.857143 5.851899 10.892021 23 6 0 2.034203 5.314801 10.349164 24 6 0 2.251415 5.349801 8.964340 25 6 0 1.294769 5.913916 8.134130 26 6 0 0.063575 9.644275 2.769433 27 6 0 1.204423 9.322829 2.034227 28 6 0 1.351661 9.799487 0.739534 29 6 0 0.395585 10.598722 0.128779 30 6 0 -0.747995 10.925732 0.851696 31 6 0 -0.893003 10.448034 2.145214 32 1 0 4.024825 11.739407 5.967466 33 1 0 0.788527 12.504029 3.463095 34 1 0 0.848974 7.941033 5.352920 35 1 0 -2.242249 8.957262 4.125855 36 1 0 -2.739489 7.104879 8.980150 37 1 0 -0.985582 6.851399 10.484966 38 1 0 0.697389 5.831420 11.965105 39 1 0 3.163164 4.933122 8.548625 40 1 0 1.454052 5.936101 7.061423 41 1 0 1.973108 8.705236 2.482058 42 1 0 0.544977 10.954418 -0.884947 43 1 0 -1.528242 11.547347 0.425291 44 1 0 -0.975346 11.056831 4.874953 45 1 0 -0.275455 10.079370 6.178279 46 1 0 -0.498776 6.482914 3.651682 47 1 0 -2.274102 6.495433 3.601925 48 1 0 -1.346556 7.413053 2.401009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893706 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621613 4.241520 4.796237 0.000000 5 N 5.414562 3.856536 5.490901 2.828656 0.000000 6 N 5.919712 5.157815 6.042334 3.047500 1.349156 7 N 7.604428 5.265455 5.337838 4.418641 2.190427 8 N 2.553779 5.229447 7.393939 2.726430 4.352927 9 N 9.344761 12.619556 13.021913 8.917800 10.076294 10 C 7.199900 5.798036 5.910348 3.991492 2.080886 11 C 6.558510 3.963118 5.038443 3.755482 1.344683 12 C 4.052310 3.005570 5.794574 2.422960 1.442510 13 C 4.016605 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985709 5.900327 2.441730 3.831674 15 C 3.744881 3.802753 5.648784 2.947188 5.025300 16 C 1.735204 4.200382 7.172680 2.922229 4.251204 17 C 1.714895 6.302780 9.520072 4.939671 5.875725 18 C 2.541705 6.310711 8.753977 4.025337 5.294815 19 C 8.183996 11.505318 12.133052 7.885008 9.079575 20 C 3.979910 7.584071 9.423500 4.682784 5.989988 21 C 4.700392 8.668149 10.762210 5.995310 6.961766 22 C 6.075005 9.888579 11.538851 6.873701 7.864408 23 C 6.759513 10.151966 11.111026 6.675651 7.918069 24 C 6.290284 9.249939 9.820002 5.528702 7.079062 25 C 4.972987 7.936210 8.906008 4.399565 6.067755 26 C 5.254927 2.375896 3.627928 2.357817 2.957471 27 C 6.423562 3.626350 2.351210 2.647475 3.572288 28 C 7.602563 4.082040 1.346480 4.033905 4.571038 29 C 7.848730 3.620304 2.356024 4.946770 5.044698 30 C 6.926964 2.346885 3.614200 4.797122 4.627077 31 C 5.594287 1.355584 4.073177 3.684670 3.620960 32 H 7.995277 6.872216 6.520288 4.708731 3.122896 33 H 6.727691 3.342515 4.857870 4.248766 2.133473 34 H 4.076000 4.769019 5.747060 0.978935 3.239000 35 H 2.859139 2.265270 6.244623 3.361279 4.105007 36 H 2.450968 7.214964 10.599814 6.001004 6.794071 37 H 4.426846 8.678265 11.294533 6.499051 7.204665 38 H 6.776532 10.749976 12.579428 7.892439 8.703900 39 H 7.115615 9.692779 9.656664 5.724394 7.419422 40 H 4.911228 7.321542 7.913938 3.566888 5.595371 41 H 6.561539 4.514795 2.592937 2.248799 3.694723 42 H 8.887552 4.508484 2.599922 5.991654 6.007345 43 H 7.369019 2.559813 4.514188 5.767159 5.363694 44 H 4.107644 2.313172 6.129205 3.365007 2.072306 45 H 3.473244 3.845173 6.735418 2.717107 2.046700 46 H 4.221819 4.646447 5.538028 2.604615 5.144909 47 H 3.518577 4.379054 6.626819 3.933537 5.938517 48 H 4.646178 3.474806 4.927622 3.338424 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431047 6.391813 0.000000 9 N 9.085142 11.164518 7.616793 0.000000 10 C 1.321610 1.358164 5.711699 9.852665 0.000000 11 C 2.203357 1.322124 5.622929 11.242233 2.086688 12 C 2.430738 3.595059 3.343919 9.959343 3.466979 13 C 3.268102 4.342754 2.936113 9.932266 4.233655 14 C 4.599727 5.839200 2.466886 10.018994 5.691439 15 C 5.704693 6.833710 3.156093 10.326843 6.707642 16 C 4.712094 6.398677 1.304333 8.879887 5.969635 17 C 5.998754 8.002772 2.305024 7.760159 7.319207 18 C 5.209796 7.322969 1.376178 6.856057 6.514276 19 C 8.155798 10.294404 6.471121 1.163372 9.010088 20 C 5.577822 7.807466 2.454856 5.389419 6.800961 21 C 6.465014 8.721711 3.724419 4.831549 7.651674 22 C 7.178001 9.432650 4.867731 3.509080 8.254504 23 C 7.109531 9.314021 5.075016 2.592271 8.085175 24 C 6.310912 8.461220 4.238823 3.509214 7.280949 25 C 5.494690 7.669260 2.858276 4.832110 6.598622 26 C 3.955458 4.229447 4.394130 11.252563 4.539597 27 C 4.283720 4.257604 5.156638 11.401316 4.590549 28 C 5.347323 4.780141 6.511547 12.710145 5.399588 29 C 6.047914 5.251586 7.185710 13.808740 6.091075 30 C 5.820416 5.224353 6.662943 13.694751 6.051952 31 C 4.844075 4.732865 5.331291 12.482490 5.326506 32 H 2.100660 2.150703 6.337822 9.554312 1.081679 33 H 3.230893 2.150493 6.104620 12.184562 3.146807 34 H 3.245667 4.995462 1.870688 8.083819 4.361176 35 H 5.084544 6.084250 3.317759 10.924784 6.118691 36 H 6.862822 8.894416 3.349041 7.722186 8.172626 37 H 6.827086 9.044419 4.066044 5.637505 8.043332 38 H 7.998362 10.238880 5.828089 3.490270 9.046031 39 H 6.583332 8.611398 4.881050 3.490887 7.425942 40 H 5.112958 7.166221 2.511534 5.648130 6.184429 41 H 4.070495 4.330615 4.901801 10.585478 4.386830 42 H 6.984906 5.956877 8.262009 14.806538 6.898217 43 H 6.625576 5.913555 7.425714 14.613676 6.835785 44 H 3.262950 3.967109 4.052266 10.891594 4.125074 45 H 2.528185 4.201303 2.746053 9.134567 3.763263 46 H 5.591811 6.854567 2.958827 9.579596 6.576967 47 H 6.618226 7.837110 3.472622 10.541178 7.685543 48 H 6.028578 6.809862 4.157301 11.270443 6.879823 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325134 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953196 2.505704 1.501892 2.481009 17 C 7.163181 4.732702 4.781183 3.914677 4.691751 18 C 6.620817 4.331969 4.226436 3.661897 4.345059 19 C 10.283937 8.883721 8.850378 8.888764 9.227561 20 C 7.323154 5.299766 5.225423 4.916013 5.463377 21 C 8.297300 6.323695 6.461968 6.129584 6.763482 22 C 9.169038 7.399762 7.522646 7.323796 7.871663 23 C 9.172319 7.598247 7.554880 7.514455 7.902488 24 C 8.301190 6.773176 6.532759 6.569447 6.830689 25 C 7.334533 5.583037 5.284158 5.209678 5.523116 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558677 3.558897 2.529422 3.631764 3.688050 28 C 4.185990 4.691687 3.804271 4.784156 4.697498 29 C 4.493380 5.048923 4.347064 5.135737 5.137934 30 C 4.198647 4.366754 3.844404 4.425713 4.665962 31 C 3.550107 3.092093 2.557060 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596354 7.553059 33 H 1.080664 2.847369 3.527439 4.801008 5.821619 34 H 4.367847 2.664207 1.921353 2.471337 3.047984 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081401 5.685948 5.839991 4.953252 5.697588 37 H 8.536319 6.468908 6.753566 6.299205 7.052296 38 H 10.000307 8.254364 8.482527 8.257728 8.857437 39 H 8.558307 7.242861 6.880264 7.044925 7.164089 40 H 6.801304 5.117923 4.578768 4.582144 4.735607 41 H 3.866229 3.802877 2.723067 3.875151 3.838120 42 H 5.317319 6.094078 5.431388 6.189477 6.109230 43 H 4.861311 5.049463 4.694528 5.099567 5.379332 44 H 2.727156 1.090495 2.193534 2.810509 4.225313 45 H 3.309752 1.091108 2.181672 2.753609 4.188534 46 H 5.989650 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768929 4.233532 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716914 3.032128 2.500736 3.716767 1.403224 22 C 5.971891 4.410131 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451131 2.424764 25 C 4.148633 3.760449 2.481929 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201493 6.704821 27 C 4.868684 7.214053 6.515480 10.418052 7.307861 28 C 6.128998 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977098 8.523773 12.808449 9.494577 30 C 5.864868 8.202110 7.933818 12.641158 9.044729 31 C 4.514115 6.830389 6.574635 11.406106 7.713062 32 H 6.760684 7.930246 7.035218 8.807458 7.110774 33 H 5.676589 7.563476 7.156860 11.195679 8.010054 34 H 2.411574 4.130463 3.107316 7.020438 3.705658 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824471 2.746864 2.727993 4.584371 2.163250 38 H 6.862316 5.077541 4.648187 2.673236 3.408985 39 H 6.175243 5.882382 4.631241 2.673440 3.409786 40 H 3.767090 4.026926 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645629 6.838939 42 H 7.644930 10.048613 9.603721 13.823506 10.567166 43 H 6.510231 8.766094 8.639193 13.541785 9.826111 44 H 3.358537 5.079298 4.952739 9.799777 6.063224 45 H 2.559667 3.873052 3.486728 8.044827 4.416083 46 H 2.756277 4.797542 4.168464 8.517327 5.049757 47 H 2.702843 4.532565 4.420774 9.432608 5.596548 48 H 3.435154 5.726782 5.396695 10.188780 6.502493 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967755 8.999350 8.948745 7.848951 6.649164 27 C 8.626411 9.519899 9.267740 8.056527 6.988395 28 C 10.012707 10.904173 10.626535 9.394504 8.353498 29 C 10.779933 11.772542 11.621581 10.443296 9.318882 30 C 10.267464 11.363466 11.376513 10.290892 9.073313 31 C 8.911967 10.034645 10.110559 9.076334 7.823789 32 H 7.870862 8.303505 8.027292 7.276902 6.788518 33 H 9.013802 9.972186 10.032679 9.142578 8.093481 34 H 5.029111 5.919982 5.767522 4.660867 3.470311 35 H 6.798026 8.064150 8.383623 7.524476 6.151318 36 H 2.940065 4.261570 5.278893 5.290527 4.290615 37 H 1.085424 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173514 8.950664 8.566804 7.304546 6.340152 42 H 11.858482 12.838618 12.658132 11.460023 10.359179 43 H 11.003507 12.152392 12.248220 11.207621 9.956462 44 H 7.008760 8.164218 8.485004 7.726920 6.498095 45 H 5.334777 6.432236 6.740321 6.042851 4.862300 46 H 6.414290 7.393186 7.255118 6.088665 4.861368 47 H 6.810868 7.960172 8.092010 7.109732 5.797920 48 H 7.817832 8.910150 8.888496 7.764002 6.487887 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505315 5.409703 6.183879 6.968702 7.043648 33 H 3.030663 3.512075 3.879362 3.860344 3.416332 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102168 36 H 7.271774 8.289728 9.586771 10.019102 9.199822 37 H 8.272263 9.072987 10.446405 11.099579 10.462147 38 H 9.974967 10.538946 11.924222 12.763889 12.310525 39 H 8.074743 8.095899 9.377897 10.519141 10.509579 40 H 5.839963 6.066708 7.409624 8.421517 8.264753 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740052 3.978427 4.908927 4.961399 4.031807 45 H 3.453183 4.464926 5.683818 6.108720 5.414065 46 H 3.329986 3.685399 4.785852 5.490957 5.257439 47 H 4.009113 4.748893 5.679455 6.002246 5.433260 48 H 2.665062 3.207689 3.966855 4.283290 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360997 0.000000 33 H 2.965042 4.162949 0.000000 34 H 4.428195 4.989123 4.939234 0.000000 35 H 2.822376 7.099864 4.712155 3.477652 0.000000 36 H 7.829594 8.735620 8.487380 5.170398 5.219459 37 H 9.082721 8.330943 9.187294 5.557949 6.815583 38 H 10.966893 9.052504 10.808155 6.942222 8.936790 39 H 9.373922 7.330100 9.424445 4.961405 8.060588 40 H 7.073565 6.440806 7.518549 2.702750 5.604250 41 H 3.371261 5.056067 4.098353 3.176402 4.531536 42 H 3.392062 7.725355 4.622346 6.934254 6.071688 43 H 2.137792 7.847875 3.938390 6.552724 4.573021 44 H 2.798015 5.163449 2.683090 3.642087 2.564055 45 H 4.096693 4.614388 3.792526 2.553046 3.056116 46 H 4.259934 7.311398 6.160077 2.614718 3.063811 47 H 4.433114 8.530623 6.745532 3.861262 2.517165 48 H 3.079326 7.764579 5.621801 3.716570 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726922 2.462430 0.000000 39 H 6.304289 4.964000 4.308053 0.000000 40 H 4.757451 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731386 9.990719 7.242121 5.376627 42 H 11.087236 12.184100 13.834456 11.493615 9.442178 43 H 9.715362 11.115011 13.068764 11.478059 9.187950 44 H 5.965130 7.011278 8.965113 8.253663 6.074909 45 H 4.771744 5.428778 7.244230 6.627708 4.575787 46 H 5.813795 6.860505 8.424266 6.308067 3.967225 47 H 5.432616 7.011651 8.900195 7.514953 5.116651 48 H 6.732038 8.111481 9.907129 8.017532 5.634204 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958046 4.510631 0.000000 45 H 4.539420 7.164354 6.068056 1.773115 0.000000 46 H 3.523768 6.454825 6.092445 4.758596 4.400916 47 H 4.916922 6.925444 6.014079 4.910573 4.845286 48 H 3.563211 5.188128 4.585724 4.419877 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432778723 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888692422 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000016 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1511. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3276. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2579 479. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000246 -0.000003007 -0.000001839 2 9 -0.000000513 -0.000001619 -0.000000934 3 9 0.000002125 0.000002580 0.000001281 4 8 0.000000654 0.000000691 0.000000390 5 7 -0.000002082 0.000000857 0.000000678 6 7 -0.000002143 0.000001396 0.000001481 7 7 -0.000003000 0.000002105 0.000001879 8 7 0.000000490 -0.000000880 -0.000000619 9 7 0.000000179 0.000002034 0.000001303 10 6 -0.000002713 0.000002303 0.000001873 11 6 -0.000002335 0.000001156 0.000000988 12 6 -0.000001468 -0.000000370 0.000000010 13 6 0.000000068 -0.000000220 -0.000000140 14 6 0.000000807 -0.000001300 -0.000001004 15 6 0.000002294 -0.000001177 -0.000001145 16 6 0.000000399 -0.000001637 -0.000001098 17 6 -0.000000323 -0.000002535 -0.000001550 18 6 0.000000023 -0.000001395 -0.000000817 19 6 0.000000022 0.000001525 0.000000820 20 6 0.000000037 -0.000000645 -0.000000446 21 6 -0.000000665 -0.000001032 -0.000000567 22 6 -0.000000685 -0.000000317 -0.000000106 23 6 0.000000168 0.000000715 0.000000491 24 6 0.000000829 0.000001137 0.000000621 25 6 0.000000719 0.000000490 0.000000172 26 6 0.000000529 0.000000139 -0.000000021 27 6 0.000001162 0.000001231 0.000000582 28 6 0.000001405 0.000001556 0.000000743 29 6 0.000001147 0.000000794 0.000000337 30 6 0.000000436 -0.000000269 -0.000000232 31 6 0.000000135 -0.000000588 -0.000000407 32 1 -0.000003042 0.000003063 0.000002463 33 1 -0.000002298 0.000000658 0.000000846 34 1 0.000000532 0.000000477 0.000000167 35 1 0.000000356 -0.000001996 -0.000001327 36 1 -0.000000714 -0.000003115 -0.000001881 37 1 -0.000001282 -0.000001862 -0.000000943 38 1 -0.000001220 -0.000000624 -0.000000192 39 1 0.000001396 0.000001979 0.000001013 40 1 0.000001358 0.000000721 0.000000238 41 1 0.000001451 0.000001825 0.000000908 42 1 0.000001352 0.000001083 0.000000460 43 1 0.000000140 -0.000000869 -0.000000578 44 1 -0.000001839 -0.000001016 -0.000000325 45 1 -0.000001708 -0.000000643 -0.000000085 46 1 0.000002725 -0.000000451 -0.000000733 47 1 0.000002735 -0.000001954 -0.000001692 48 1 0.000002601 -0.000000996 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003115 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 0.000000025 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= 5.00D-12 DEPred=-5.63D-12 R=-8.89D-01 Trust test=-8.89D-01 RLast= 4.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00235 0.00290 0.00343 0.00480 0.00721 Eigenvalues --- 0.00896 0.00973 0.01499 0.01622 0.01655 Eigenvalues --- 0.01812 0.01902 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02194 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02239 0.02243 0.02292 0.02318 0.02447 Eigenvalues --- 0.02492 0.02605 0.03206 0.03559 0.04690 Eigenvalues --- 0.04825 0.04917 0.05287 0.05536 0.05573 Eigenvalues --- 0.05638 0.06091 0.06487 0.06851 0.07264 Eigenvalues --- 0.07412 0.08438 0.08569 0.09379 0.12847 Eigenvalues --- 0.15314 0.15702 0.15814 0.15925 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16009 0.16020 Eigenvalues --- 0.16038 0.16111 0.16167 0.17119 0.18635 Eigenvalues --- 0.19439 0.20661 0.21299 0.22020 0.22182 Eigenvalues --- 0.22765 0.22975 0.23469 0.23774 0.24020 Eigenvalues --- 0.24419 0.24735 0.24952 0.24971 0.25087 Eigenvalues --- 0.25193 0.25389 0.25821 0.25904 0.27935 Eigenvalues --- 0.28193 0.29625 0.30006 0.30229 0.30718 Eigenvalues --- 0.31950 0.33731 0.34399 0.34472 0.34596 Eigenvalues --- 0.34667 0.34882 0.34918 0.35022 0.35293 Eigenvalues --- 0.35366 0.35393 0.35414 0.35431 0.35458 Eigenvalues --- 0.35658 0.35919 0.36118 0.36717 0.37113 Eigenvalues --- 0.41211 0.41512 0.42300 0.42669 0.42884 Eigenvalues --- 0.43217 0.44312 0.45382 0.46283 0.46592 Eigenvalues --- 0.46857 0.47003 0.47239 0.47429 0.47845 Eigenvalues --- 0.48042 0.48619 0.49373 0.51968 0.52544 Eigenvalues --- 0.53674 0.54339 0.55048 0.56205 0.59562 Eigenvalues --- 0.64026 0.67628 1.25886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-9.07072270D-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= 2.35119002D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 -0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 -0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 -0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 -0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 -0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 -0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 -0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 -0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89004 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91403 A31 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 -0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 -0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 -0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 -0.00001 -0.00001 -1.55338 D15 2.59041 -0.00000 0.00000 -0.00001 -0.00001 2.59040 D16 0.54158 -0.00000 0.00000 -0.00001 -0.00001 0.54157 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98310 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 -0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 -0.00000 0.00000 -0.00000 -0.00000 0.99984 D63 2.33832 0.00000 0.00000 0.00000 0.00000 2.33833 D64 -0.80525 0.00000 0.00000 0.00000 0.00000 -0.80525 D65 -1.81011 0.00000 0.00000 0.00000 0.00000 -1.81010 D66 1.32950 -0.00000 0.00000 0.00000 0.00000 1.32950 D67 0.27573 0.00000 0.00000 0.00000 0.00000 0.27574 D68 -2.86784 -0.00000 0.00000 0.00000 0.00000 -2.86784 D69 -0.01404 -0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00001 0.00001 2.85478 D74 -0.28468 0.00000 0.00000 0.00001 0.00001 -0.28466 D75 -0.29985 0.00000 0.00000 0.00001 0.00001 -0.29984 D76 2.84389 0.00000 0.00000 0.00001 0.00001 2.84390 D77 3.13309 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00661 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.671191D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995283 7.984993 6.707000 2 9 0 -2.013256 10.796957 2.824107 3 9 0 2.465002 9.474907 0.055337 4 8 0 1.049350 8.394186 4.508634 5 7 0 1.082631 11.161259 5.094713 6 7 0 2.109828 10.877151 5.921981 7 7 0 2.698295 12.493220 4.451690 8 7 0 -0.529508 7.361455 6.476907 9 7 0 3.814721 4.262535 11.911970 10 6 0 3.050882 11.702724 5.498308 11 6 0 1.451409 12.117204 4.223883 12 6 0 -0.144337 10.404386 5.144986 13 6 0 -0.083828 9.167762 4.205479 14 6 0 -1.387559 8.322385 4.373126 15 6 0 -1.376794 7.100107 3.447924 16 6 0 -1.519749 7.874609 5.800607 17 6 0 -2.201346 7.297036 8.062449 18 6 0 -0.888212 7.035641 7.764945 19 6 0 3.015738 4.734961 11.210633 20 6 0 0.111600 6.450096 8.664308 21 6 0 -0.089918 6.416682 10.052585 22 6 0 0.857135 5.851884 10.892020 23 6 0 2.034203 5.314802 10.349165 24 6 0 2.251424 5.349818 8.964343 25 6 0 1.294777 5.913934 8.134132 26 6 0 0.063573 9.644276 2.769432 27 6 0 1.204420 9.322826 2.034224 28 6 0 1.351656 9.799482 0.739530 29 6 0 0.395580 10.598719 0.128776 30 6 0 -0.747998 10.925731 0.851695 31 6 0 -0.893004 10.448035 2.145213 32 1 0 4.024826 11.739405 5.967474 33 1 0 0.788541 12.504020 3.463085 34 1 0 0.848973 7.941036 5.352920 35 1 0 -2.242249 8.957266 4.125857 36 1 0 -2.739491 7.104876 8.980149 37 1 0 -0.985597 6.851369 10.484965 38 1 0 0.697374 5.831391 11.965103 39 1 0 3.163179 4.933152 8.548629 40 1 0 1.454067 5.936130 7.061428 41 1 0 1.973104 8.705232 2.482054 42 1 0 0.544971 10.954412 -0.884951 43 1 0 -1.528245 11.547347 0.425290 44 1 0 -0.975343 11.056836 4.874952 45 1 0 -0.275453 10.079373 6.178278 46 1 0 -0.498778 6.482916 3.651683 47 1 0 -2.274105 6.495436 3.601928 48 1 0 -1.346559 7.413056 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893708 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621613 4.241520 4.796237 0.000000 5 N 5.414565 3.856537 5.490906 2.828655 0.000000 6 N 5.919712 5.157816 6.042346 3.047503 1.349156 7 N 7.604431 5.265458 5.337842 4.418636 2.190427 8 N 2.553779 5.229447 7.393939 2.726430 4.352925 9 N 9.344761 12.619557 13.021917 8.917802 10.076294 10 C 7.199901 5.798039 5.910360 3.991492 2.080886 11 C 6.558514 3.963121 5.038441 3.755476 1.344683 12 C 4.052314 3.005569 5.794576 2.422960 1.442510 13 C 4.016607 2.878394 4.880015 1.405139 2.474952 14 C 2.854046 2.985709 5.900326 2.441730 3.831674 15 C 3.744878 3.802753 5.648781 2.947189 5.025300 16 C 1.735205 4.200383 7.172679 2.922229 4.251204 17 C 1.714895 6.302781 9.520072 4.939672 5.875728 18 C 2.541705 6.310713 8.753978 4.025338 5.294817 19 C 8.183996 11.505319 12.133056 7.885011 9.079575 20 C 3.979910 7.584072 9.423501 4.682786 5.989989 21 C 4.700392 8.668155 10.762217 5.995318 6.961779 22 C 6.075004 9.888585 11.538858 6.873708 7.864419 23 C 6.759513 10.151967 11.111029 6.675653 7.918069 24 C 6.290285 9.249936 9.819999 5.528698 7.079051 25 C 4.972988 7.936206 8.906004 4.399559 6.067742 26 C 5.254928 2.375896 3.627928 2.357817 2.957473 27 C 6.423562 3.626350 2.351210 2.647476 3.572291 28 C 7.602562 4.082040 1.346480 4.033906 4.571042 29 C 7.848729 3.620304 2.356024 4.946770 5.044702 30 C 6.926964 2.346885 3.614200 4.797123 4.627081 31 C 5.594288 1.355584 4.073177 3.684670 3.620963 32 H 7.995277 6.872220 6.520305 4.708733 3.122896 33 H 6.727698 3.342517 4.857859 4.248757 2.133473 34 H 4.076000 4.769018 5.747060 0.978935 3.238997 35 H 2.859139 2.265271 6.244621 3.361279 4.105007 36 H 2.450967 7.214965 10.599814 6.001006 6.794076 37 H 4.426845 8.678276 11.294544 6.499063 7.204688 38 H 6.776531 10.749985 12.579438 7.892448 8.703918 39 H 7.115616 9.692772 9.656656 5.724385 7.419402 40 H 4.911230 7.321533 7.913927 3.566874 5.595346 41 H 6.561539 4.514795 2.592937 2.248800 3.694725 42 H 8.887552 4.508484 2.599922 5.991654 6.007349 43 H 7.369020 2.559813 4.514188 5.767159 5.363697 44 H 4.107649 2.313172 6.129206 3.365007 2.072307 45 H 3.473248 3.845172 6.735420 2.717106 2.046700 46 H 4.221817 4.646447 5.538024 2.604615 5.144908 47 H 3.518572 4.379055 6.626816 3.933537 5.938516 48 H 4.646176 3.474807 4.927618 3.338424 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431044 6.391809 0.000000 9 N 9.085140 11.164513 7.616794 0.000000 10 C 1.321610 1.358164 5.711695 9.852660 0.000000 11 C 2.203357 1.322123 5.622926 11.242231 2.086688 12 C 2.430738 3.595058 3.343919 9.959345 3.466979 13 C 3.268105 4.342752 2.936114 9.932268 4.233656 14 C 4.599727 5.839198 2.466887 10.018995 5.691439 15 C 5.704696 6.833708 3.156095 10.326844 6.707643 16 C 4.712093 6.398675 1.304333 8.879888 5.969633 17 C 5.998754 8.002774 2.305024 7.760159 7.319208 18 C 5.209795 7.322968 1.376178 6.856057 6.514274 19 C 8.155796 10.294399 6.471121 1.163372 9.010083 20 C 5.577821 7.807464 2.454856 5.389419 6.800958 21 C 6.465025 8.721723 3.724421 4.831549 7.651685 22 C 7.178011 9.432660 4.867732 3.509079 8.254513 23 C 7.109529 9.314017 5.075016 2.592271 8.085171 24 C 6.310897 8.461201 4.238822 3.509214 7.280930 25 C 5.494675 7.669240 2.858274 4.832110 6.598603 26 C 3.955465 4.229448 4.394130 11.252565 4.539602 27 C 4.283730 4.257605 5.156638 11.401320 4.590557 28 C 5.347335 4.780145 6.511547 12.710149 5.399599 29 C 6.047924 5.251591 7.185710 13.808743 6.091086 30 C 5.820423 5.224358 6.662943 13.694753 6.051960 31 C 4.844080 4.732869 5.331292 12.482492 5.326512 32 H 2.100660 2.150703 6.337817 9.554306 1.081679 33 H 3.230893 2.150493 6.104617 12.184560 3.146808 34 H 3.245667 4.995456 1.870688 8.083821 4.361174 35 H 5.084544 6.084251 3.317759 10.924785 6.118692 36 H 6.862823 8.894420 3.349041 7.722187 8.172627 37 H 6.827107 9.044443 4.066046 5.637504 8.043354 38 H 7.998378 10.238898 5.828091 3.490270 9.046048 39 H 6.583309 8.611367 4.881048 3.490887 7.425912 40 H 5.112930 7.166189 2.511531 5.648129 6.184397 41 H 4.070506 4.330614 4.901801 10.585482 4.386838 42 H 6.984917 5.956884 8.262009 14.806541 6.898228 43 H 6.625583 5.913562 7.425714 14.613678 6.835792 44 H 3.262949 3.967111 4.052267 10.891595 4.125074 45 H 2.528182 4.201302 2.746052 9.134569 3.763261 46 H 5.591814 6.854563 2.958829 9.579599 6.576968 47 H 6.618227 7.837108 3.472623 10.541178 7.685544 48 H 6.028582 6.809861 4.157303 11.270445 6.879825 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325131 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811378 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953196 2.505704 1.501892 2.481009 17 C 7.163186 4.732706 4.781184 3.914677 4.691749 18 C 6.620818 4.331972 4.226438 3.661897 4.345059 19 C 10.283934 8.883722 8.850380 8.888764 9.227562 20 C 7.323153 5.299768 5.225425 4.916013 5.463378 21 C 8.297313 6.323707 6.461976 6.129586 6.763480 22 C 9.169049 7.399772 7.522653 7.323798 7.871663 23 C 9.172317 7.598249 7.554882 7.514456 7.902490 24 C 8.301175 6.773169 6.532755 6.569447 6.830692 25 C 7.334518 5.583029 5.284153 5.209677 5.523119 26 C 3.186987 2.502848 1.520204 2.534761 3.001301 27 C 3.558674 3.558898 2.529422 3.631763 3.688048 28 C 4.185989 4.691688 3.804272 4.784155 4.697495 29 C 4.493381 5.048924 4.347064 5.135736 5.137931 30 C 4.198649 4.366755 3.844404 4.425712 4.665961 31 C 3.550108 3.092093 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596354 7.553061 33 H 1.080664 2.847370 3.527434 4.801006 5.821614 34 H 4.367841 2.664206 1.921353 2.471336 3.047985 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081407 5.685953 5.839993 4.953252 5.697585 37 H 8.536343 6.468927 6.753578 6.299209 7.052294 38 H 10.000326 8.254379 8.482537 8.257731 8.857435 39 H 8.558282 7.242848 6.880257 7.044923 7.164094 40 H 6.801275 5.117905 4.578757 4.582141 4.735613 41 H 3.866224 3.802878 2.723067 3.875149 3.838118 42 H 5.317320 6.094080 5.431388 6.189476 6.109227 43 H 4.861315 5.049464 4.694528 5.099567 5.379331 44 H 2.727159 1.090495 2.193534 2.810511 4.225314 45 H 3.309753 1.091108 2.181672 2.753608 4.188533 46 H 5.989645 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263800 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760450 2.481929 3.717060 1.403020 26 C 3.850539 6.217349 5.715419 10.201495 6.704823 27 C 4.868683 7.214054 6.515481 10.418055 7.307863 28 C 6.128997 8.515351 7.874788 11.750002 8.692424 29 C 6.577152 8.977099 8.523773 12.808451 9.494578 30 C 5.864868 8.202111 7.933819 12.641160 9.044730 31 C 4.514115 6.830390 6.574636 11.406108 7.713063 32 H 6.760681 7.930245 7.035215 8.807452 7.110770 33 H 5.676589 7.563482 7.156862 11.195677 8.010054 34 H 2.411573 4.130464 3.107317 7.020441 3.705660 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611672 2.942313 37 H 4.824474 2.746861 2.727994 4.584371 2.163250 38 H 6.862317 5.077539 4.648186 2.673236 3.408985 39 H 6.175242 5.882384 4.631241 2.673440 3.409786 40 H 3.767088 4.026929 2.681443 4.593204 2.153046 41 H 4.889044 7.109842 6.235672 9.645633 6.838940 42 H 7.644929 10.048613 9.603722 13.823509 10.567167 43 H 6.510231 8.766094 8.639194 13.541787 9.826112 44 H 3.358539 5.079303 4.952742 9.799779 6.063226 45 H 2.559667 3.873056 3.486731 8.044829 4.416085 46 H 2.756278 4.797540 4.168464 8.517329 5.049758 47 H 2.702842 4.532561 4.420772 9.432608 5.596547 48 H 3.435154 5.726780 5.396695 10.188782 6.502493 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967762 8.999356 8.948747 7.848948 6.649159 27 C 8.626418 9.519906 9.267742 8.056523 6.988390 28 C 10.012715 10.904180 10.626538 9.394501 8.353494 29 C 10.779940 11.772548 11.621584 10.443292 9.318878 30 C 10.267471 11.363473 11.376515 10.290889 9.073309 31 C 8.911974 10.034651 10.110561 9.076331 7.823785 32 H 7.870872 8.303513 8.027286 7.276881 6.788497 33 H 9.013816 9.972197 10.032678 9.142564 8.093467 34 H 5.029117 5.919988 5.767525 4.660864 3.470307 35 H 6.798029 8.064152 8.383623 7.524475 6.151316 36 H 2.940063 4.261568 5.278894 5.290530 4.290618 37 H 1.085424 2.135492 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173522 8.950671 8.566807 7.304542 6.340147 42 H 11.858489 12.838625 12.658135 11.460020 10.359175 43 H 11.003513 12.152398 12.248222 11.207618 9.956458 44 H 7.008771 8.164228 8.485006 7.726914 6.498088 45 H 5.334789 6.432246 6.740322 6.042843 4.862291 46 H 6.414289 7.393186 7.255119 6.088669 4.861372 47 H 6.810863 7.960168 8.092010 7.109736 5.797925 48 H 7.817832 8.910150 8.888497 7.764005 6.487890 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505321 5.409714 6.183894 6.968715 7.043658 33 H 3.030655 3.512064 3.879352 3.860337 3.416329 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048220 5.009260 5.062525 4.102167 36 H 7.271776 8.289729 9.586771 10.019102 9.199823 37 H 8.272275 9.072998 10.446416 11.099591 10.462159 38 H 9.974977 10.538956 11.924233 12.763900 12.310534 39 H 8.074736 8.095891 9.377890 10.519133 10.509572 40 H 5.839952 6.066697 7.409613 8.421507 8.264744 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978429 4.908928 4.961400 4.031808 45 H 3.453184 4.464927 5.683819 6.108721 5.414066 46 H 3.329985 3.685396 4.785849 5.490954 5.257437 47 H 4.009112 4.748891 5.679452 6.002243 5.433258 48 H 2.665061 3.207686 3.966852 4.283287 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361004 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989121 4.939226 0.000000 35 H 2.822375 7.099864 4.712156 3.477651 0.000000 36 H 7.829595 8.735620 8.487388 5.170400 5.219458 37 H 9.082733 8.330963 9.187319 5.557959 6.815587 38 H 10.966902 9.052520 10.808174 6.942230 8.936792 39 H 9.373915 7.330066 9.424421 4.961398 8.060586 40 H 7.073556 6.440771 7.518522 2.702737 5.604247 41 H 3.371261 5.056078 4.098341 3.176403 4.531535 42 H 3.392062 7.725370 4.622340 6.934254 6.071687 43 H 2.137792 7.847885 3.938390 6.552723 4.573021 44 H 2.798016 5.163448 2.683095 3.642086 2.564056 45 H 4.096693 4.614385 3.792528 2.553045 3.056115 46 H 4.259933 7.311400 6.160069 2.614719 3.063811 47 H 4.433113 8.530624 6.745528 3.861262 2.517166 48 H 3.079325 7.764583 5.621794 3.716570 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324840 0.000000 38 H 4.726919 2.462429 0.000000 39 H 6.304293 4.964000 4.308053 0.000000 40 H 4.757456 4.302352 4.962821 2.477659 0.000000 41 H 8.185043 8.731397 9.990730 7.242113 5.376615 42 H 11.087236 12.184112 13.834467 11.493608 9.442168 43 H 9.715363 11.115023 13.068773 11.478052 9.187941 44 H 5.965135 7.011298 8.965127 8.253652 6.074894 45 H 4.771749 5.428799 7.244246 6.627695 4.575768 46 H 5.813792 6.860503 8.424265 6.308073 3.967234 47 H 5.432611 7.011643 8.900188 7.514961 5.116662 48 H 6.732035 8.111480 9.907129 8.017535 5.634209 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958047 4.510631 0.000000 45 H 4.539421 7.164355 6.068056 1.773115 0.000000 46 H 3.523765 6.454823 6.092444 4.758597 4.400916 47 H 4.916919 6.925441 6.014078 4.910574 4.845285 48 H 3.563208 5.188125 4.585722 4.419878 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431409079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887322878 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1471. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2914 2777. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1471. Iteration 1 A^-1*A deviation from orthogonality is 3.53D-15 for 2835 2428. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 A.U. after 2 cycles NFock= 2 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 -0.000000289 -0.000003009 -0.000001849 2 9 -0.000000498 -0.000001636 -0.000000959 3 9 0.000002164 0.000002577 0.000001246 4 8 0.000000651 0.000000779 0.000000338 5 7 -0.000002258 0.000000713 0.000000679 6 7 -0.000002117 0.000001425 0.000001366 7 7 -0.000002859 0.000002060 0.000001928 8 7 0.000000399 -0.000000916 -0.000000548 9 7 0.000000129 0.000002059 0.000001249 10 6 -0.000002675 0.000002421 0.000001820 11 6 -0.000002293 0.000001185 0.000001166 12 6 -0.000001465 -0.000000466 -0.000000030 13 6 0.000000137 -0.000000163 -0.000000175 14 6 0.000000768 -0.000001285 -0.000001004 15 6 0.000002301 -0.000001145 -0.000001092 16 6 0.000000412 -0.000001678 -0.000001093 17 6 -0.000000365 -0.000002534 -0.000001555 18 6 0.000000103 -0.000001366 -0.000000940 19 6 0.000000220 0.000001421 0.000001001 20 6 0.000000046 -0.000000660 -0.000000323 21 6 -0.000000721 -0.000000974 -0.000000683 22 6 -0.000000713 -0.000000288 -0.000000083 23 6 0.000000094 0.000000747 0.000000489 24 6 0.000000813 0.000001130 0.000000482 25 6 0.000000678 0.000000477 0.000000133 26 6 0.000000505 0.000000165 -0.000000012 27 6 0.000001174 0.000001239 0.000000578 28 6 0.000001376 0.000001546 0.000000839 29 6 0.000001141 0.000000810 0.000000291 30 6 0.000000445 -0.000000275 -0.000000229 31 6 0.000000138 -0.000000574 -0.000000343 32 1 -0.000003041 0.000003067 0.000002442 33 1 -0.000002330 0.000000670 0.000000823 34 1 0.000000569 0.000000416 0.000000243 35 1 0.000000329 -0.000002002 -0.000001328 36 1 -0.000000671 -0.000003117 -0.000001869 37 1 -0.000001251 -0.000001835 -0.000000946 38 1 -0.000001200 -0.000000607 -0.000000148 39 1 0.000001414 0.000001942 0.000001020 40 1 0.000001344 0.000000707 0.000000258 41 1 0.000001447 0.000001827 0.000000907 42 1 0.000001351 0.000001087 0.000000459 43 1 0.000000132 -0.000000870 -0.000000580 44 1 -0.000001861 -0.000001024 -0.000000377 45 1 -0.000001716 -0.000000616 -0.000000083 46 1 0.000002716 -0.000000455 -0.000000742 47 1 0.000002727 -0.000001974 -0.000001702 48 1 0.000002600 -0.000001003 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003117 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 0.000000171 RMS 0.000000036 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= -9.55D-12 DEPred=-2.67D-12 R= 3.58D+00 Trust test= 3.58D+00 RLast= 3.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-2.21706703D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278074D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 -0.00000 0.00000 0.00000 0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 -0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 -0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 -0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89004 A30 1.91403 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 -0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 -0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 -0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 -0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 -0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 -0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08159 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 -0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09593 0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 0.00000 0.00000 0.00001 0.00001 -1.55337 D15 2.59040 0.00000 0.00000 0.00001 0.00001 2.59041 D16 0.54157 0.00000 0.00000 0.00001 0.00001 0.54158 D17 1.48099 0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94595 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00380 D38 3.11689 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98310 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07742 D60 3.09227 0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99984 0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00000 -0.00000 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32950 0.00000 0.00000 -0.00000 -0.00000 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 0.00000 0.00000 -0.00000 -0.00000 -2.86785 D69 -0.01404 0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02835 D73 2.85478 -0.00000 0.00000 -0.00002 -0.00002 2.85476 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28469 D75 -0.29984 -0.00000 0.00000 -0.00002 -0.00002 -0.29986 D76 2.84390 -0.00000 0.00000 -0.00002 -0.00002 2.84388 D77 3.13309 0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 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=-6.968112D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995281 7.984995 6.707000 2 9 0 -2.013257 10.796950 2.824106 3 9 0 2.465012 9.474920 0.055344 4 8 0 1.049352 8.394184 4.508636 5 7 0 1.082624 11.161261 5.094712 6 7 0 2.109828 10.877153 5.921972 7 7 0 2.698278 12.493236 4.451690 8 7 0 -0.529508 7.361449 6.476905 9 7 0 3.814718 4.262527 11.911968 10 6 0 3.050875 11.702734 5.498299 11 6 0 1.451392 12.117215 4.223888 12 6 0 -0.144340 10.404382 5.144987 13 6 0 -0.083827 9.167759 4.205479 14 6 0 -1.387557 8.322380 4.373124 15 6 0 -1.376788 7.100101 3.447923 16 6 0 -1.519749 7.874604 5.800605 17 6 0 -2.201344 7.297040 8.062450 18 6 0 -0.888212 7.035640 7.764944 19 6 0 3.015735 4.734954 11.210632 20 6 0 0.111600 6.450094 8.664308 21 6 0 -0.089904 6.416708 10.052587 22 6 0 0.857148 5.851908 10.892022 23 6 0 2.034201 5.314797 10.349164 24 6 0 2.251408 5.349786 8.964339 25 6 0 1.294763 5.913903 8.134129 26 6 0 0.063576 9.644275 2.769434 27 6 0 1.204426 9.322831 2.034228 28 6 0 1.351663 9.799490 0.739536 29 6 0 0.395587 10.598724 0.128781 30 6 0 -0.747994 10.925732 0.851697 31 6 0 -0.893003 10.448033 2.145214 32 1 0 4.024822 11.739417 5.967460 33 1 0 0.788517 12.504033 3.463096 34 1 0 0.848975 7.941032 5.352920 35 1 0 -2.242247 8.957259 4.125854 36 1 0 -2.739487 7.104883 8.980151 37 1 0 -0.985572 6.851419 10.484968 38 1 0 0.697397 5.831436 11.965108 39 1 0 3.163152 4.933097 8.548623 40 1 0 1.454042 5.936080 7.061422 41 1 0 1.973110 8.705238 2.482059 42 1 0 0.544979 10.954421 -0.884945 43 1 0 -1.528242 11.547347 0.425292 44 1 0 -0.975349 11.056828 4.874953 45 1 0 -0.275454 10.079369 6.178279 46 1 0 -0.498772 6.482912 3.651684 47 1 0 -2.274098 6.495430 3.601924 48 1 0 -1.346551 7.413050 2.401009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893703 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621612 4.241520 4.796237 0.000000 5 N 5.414559 3.856534 5.490899 2.828658 0.000000 6 N 5.919711 5.157813 6.042328 3.047501 1.349157 7 N 7.604424 5.265451 5.337836 4.418645 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352930 9 N 9.344760 12.619557 13.021915 8.917801 10.076301 10 C 7.199899 5.798033 5.910343 3.991495 2.080886 11 C 6.558505 3.963115 5.038443 3.755486 1.344683 12 C 4.052306 3.005569 5.794573 2.422960 1.442510 13 C 4.016604 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900328 2.441730 3.831675 15 C 3.744883 3.802753 5.648786 2.947188 5.025300 16 C 1.735205 4.200381 7.172681 2.922229 4.251204 17 C 1.714895 6.302777 9.520073 4.939670 5.875723 18 C 2.541705 6.310710 8.753978 4.025337 5.294816 19 C 8.183995 11.505319 12.133055 7.885010 9.079582 20 C 3.979910 7.584070 9.423501 4.682785 5.989991 21 C 4.700392 8.668145 10.762208 5.995307 6.961761 22 C 6.075004 9.888576 11.538849 6.873699 7.864406 23 C 6.759512 10.151966 11.111028 6.675652 7.918075 24 C 6.290283 9.249942 9.820008 5.528707 7.079076 25 C 4.972986 7.936213 8.906014 4.399570 6.067769 26 C 5.254926 2.375896 3.627928 2.357817 2.957469 27 C 6.423562 3.626350 2.351210 2.647476 3.572286 28 C 7.602562 4.082040 1.346480 4.033905 4.571036 29 C 7.848729 3.620304 2.356024 4.946770 5.044694 30 C 6.926962 2.346885 3.614200 4.797123 4.627074 31 C 5.594285 1.355584 4.073177 3.684670 3.620958 32 H 7.995277 6.872213 6.520281 4.708734 3.122896 33 H 6.727685 3.342511 4.857874 4.248770 2.133473 34 H 4.075999 4.769018 5.747060 0.978935 3.239003 35 H 2.859139 2.265269 6.244623 3.361279 4.105007 36 H 2.450968 7.214961 10.599815 6.001004 6.794069 37 H 4.426846 8.678258 11.294527 6.499044 7.204653 38 H 6.776532 10.749971 12.579424 7.892434 8.703894 39 H 7.115614 9.692785 9.656674 5.724402 7.419443 40 H 4.911227 7.321548 7.913948 3.566899 5.595393 41 H 6.561539 4.514795 2.592937 2.248800 3.694722 42 H 8.887551 4.508484 2.599922 5.991654 6.007341 43 H 7.369017 2.559813 4.514188 5.767159 5.363690 44 H 4.107637 2.313172 6.129205 3.365007 2.072306 45 H 3.473241 3.845173 6.735417 2.717106 2.046701 46 H 4.221821 4.646448 5.538031 2.604614 5.144910 47 H 3.518580 4.379054 6.626821 3.933537 5.938517 48 H 4.646180 3.474807 4.927623 3.338422 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431052 6.391818 0.000000 9 N 9.085152 11.164532 7.616793 0.000000 10 C 1.321610 1.358164 5.711704 9.852679 0.000000 11 C 2.203357 1.322123 5.622932 11.242243 2.086688 12 C 2.430739 3.595059 3.343920 9.959346 3.466979 13 C 3.268102 4.342754 2.936114 9.932267 4.233655 14 C 4.599728 5.839200 2.466886 10.018994 5.691440 15 C 5.704694 6.833711 3.156092 10.326840 6.707643 16 C 4.712096 6.398678 1.304333 8.879887 5.969637 17 C 5.998755 8.002771 2.305024 7.760158 7.319208 18 C 5.209799 7.322972 1.376178 6.856056 6.514280 19 C 8.155808 10.294417 6.471120 1.163372 9.010101 20 C 5.577829 7.807472 2.454856 5.389419 6.800968 21 C 6.465011 8.721708 3.724418 4.831550 7.651673 22 C 7.178001 9.432650 4.867730 3.509080 8.254505 23 C 7.109540 9.314032 5.075016 2.592271 8.085187 24 C 6.310930 8.461240 4.238823 3.509214 7.280970 25 C 5.494708 7.669278 2.858277 4.832110 6.598643 26 C 3.955456 4.229446 4.394131 11.252565 4.539594 27 C 4.283716 4.257603 5.156639 11.401318 4.590545 28 C 5.347319 4.780138 6.511548 12.710147 5.399582 29 C 6.047909 5.251580 7.185710 13.808742 6.091069 30 C 5.820412 5.224347 6.662943 13.694752 6.051946 31 C 4.844072 4.732862 5.331291 12.482492 5.326502 32 H 2.100660 2.150703 6.337828 9.554330 1.081679 33 H 3.230893 2.150493 6.104621 12.184570 3.146807 34 H 3.245670 4.995467 1.870688 8.083820 4.361181 35 H 5.084544 6.084249 3.317759 10.924785 6.118691 36 H 6.862823 8.894414 3.349041 7.722185 8.172626 37 H 6.827076 9.044407 4.066041 5.637506 8.043321 38 H 7.998356 10.238874 5.828088 3.490270 9.046027 39 H 6.583357 8.611427 4.881050 3.490887 7.425972 40 H 5.112984 7.166249 2.511536 5.648130 6.184459 41 H 4.070492 4.330616 4.901802 10.585480 4.386828 42 H 6.984901 5.956871 8.262010 14.806540 6.898210 43 H 6.625572 5.913549 7.425714 14.613677 6.835779 44 H 3.262950 3.967109 4.052265 10.891595 4.125074 45 H 2.528186 4.201303 2.746053 9.134569 3.763263 46 H 5.591812 6.854570 2.958825 9.579593 6.576969 47 H 6.618227 7.837110 3.472621 10.541175 7.685545 48 H 6.028577 6.809862 4.157300 11.270440 6.879822 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811382 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953195 2.505703 1.501892 2.481010 17 C 7.163179 4.732698 4.781181 3.914677 4.691753 18 C 6.620818 4.331968 4.226436 3.661897 4.345059 19 C 10.283946 8.883723 8.850379 8.888763 9.227558 20 C 7.323157 5.299766 5.225423 4.916013 5.463376 21 C 8.297295 6.323689 6.461964 6.129582 6.763482 22 C 9.169036 7.399758 7.522643 7.323794 7.871663 23 C 9.172327 7.598248 7.554881 7.514455 7.902486 24 C 8.301206 6.773183 6.532763 6.569448 6.830686 25 C 7.334548 5.583044 5.284163 5.209679 5.523113 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558678 3.558896 2.529422 3.631765 3.688051 28 C 4.185989 4.691686 3.804271 4.784156 4.697500 29 C 4.493377 5.048922 4.347064 5.135738 5.137935 30 C 4.198643 4.366754 3.844404 4.425713 4.665964 31 C 3.550104 3.092092 2.557060 3.118744 3.624878 32 H 3.131345 4.454289 5.157421 6.596355 7.553059 33 H 1.080664 2.847369 3.527441 4.801007 5.821620 34 H 4.367852 2.664208 1.921353 2.471336 3.047983 35 H 4.861883 2.744816 2.170122 1.093028 2.158158 36 H 8.081397 5.685945 5.839990 4.953252 5.697590 37 H 8.536306 6.468896 6.753559 6.299202 7.052297 38 H 10.000301 8.254357 8.482523 8.257726 8.857437 39 H 8.558331 7.242873 6.880272 7.044926 7.164085 40 H 6.801327 5.117937 4.578777 4.582146 4.735601 41 H 3.866231 3.802877 2.723067 3.875151 3.838121 42 H 5.317316 6.094078 5.431388 6.189477 6.109232 43 H 4.861306 5.049463 4.694528 5.099567 5.379333 44 H 2.727155 1.090495 2.193534 2.810508 4.225312 45 H 3.309752 1.091109 2.181672 2.753610 4.188534 46 H 5.989652 4.211117 2.772594 2.166578 1.092407 47 H 6.772783 4.711350 3.507551 2.172200 1.092936 48 H 5.768929 4.233532 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590448 2.535598 1.466745 4.226047 0.000000 21 C 4.716912 3.032128 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451244 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942894 3.760036 2.451131 2.424764 25 C 4.148633 3.760447 2.481928 3.717060 1.403020 26 C 3.850539 6.217346 5.715418 10.201495 6.704822 27 C 4.868684 7.214053 6.515480 10.418054 7.307862 28 C 6.128998 8.515350 7.874787 11.750001 8.692423 29 C 6.577152 8.977098 8.523773 12.808450 9.494578 30 C 5.864868 8.202109 7.933817 12.641159 9.044729 31 C 4.514114 6.830388 6.574634 11.406108 7.713061 32 H 6.760686 7.930248 7.035223 8.807475 7.110783 33 H 5.676588 7.563472 7.156859 11.195686 8.010056 34 H 2.411573 4.130463 3.107316 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611670 2.942312 37 H 4.824470 2.746866 2.727993 4.584371 2.163249 38 H 6.862315 5.077542 4.648186 2.673237 3.408985 39 H 6.175243 5.882381 4.631240 2.673440 3.409786 40 H 3.767090 4.026924 2.681442 4.593205 2.153046 41 H 4.889046 7.109842 6.235671 9.645632 6.838940 42 H 7.644930 10.048612 9.603721 13.823508 10.567166 43 H 6.510231 8.766092 8.639192 13.541786 9.826111 44 H 3.358534 5.079292 4.952736 9.799779 6.063222 45 H 2.559667 3.873049 3.486727 8.044829 4.416082 46 H 2.756277 4.797543 4.168463 8.517324 5.049755 47 H 2.702844 4.532567 4.420774 9.432605 5.596547 48 H 3.435154 5.726783 5.396694 10.188777 6.502491 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967751 8.999347 8.948746 7.848956 6.649169 27 C 8.626408 9.519897 9.267741 8.056532 6.988400 28 C 10.012704 10.904171 10.626537 9.394510 8.353504 29 C 10.779930 11.772539 11.621583 10.443301 9.318887 30 C 10.267460 11.363463 11.376514 10.290897 9.073318 31 C 8.911963 10.034642 10.110560 9.076338 7.823793 32 H 7.870862 8.303508 8.027306 7.276927 6.788541 33 H 9.013797 9.972183 10.032685 9.142592 8.093494 34 H 5.029108 5.919980 5.767523 4.660872 3.470317 35 H 6.798025 8.064149 8.383623 7.524477 6.151319 36 H 2.940066 4.261570 5.278892 5.290525 4.290613 37 H 1.085424 2.135493 3.390970 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159207 1.085231 2.150504 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173512 8.950662 8.566806 7.304552 6.340158 42 H 11.858479 12.838616 12.658134 11.460028 10.359184 43 H 11.003503 12.152389 12.248221 11.207625 9.956466 44 H 7.008753 8.164212 8.485004 7.726926 6.498100 45 H 5.334770 6.432231 6.740322 6.042857 4.862307 46 H 6.414290 7.393185 7.255115 6.088660 4.861363 47 H 6.810870 7.960173 8.092007 7.109726 5.797915 48 H 7.817832 8.910149 8.888493 7.763999 6.487884 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505312 5.409699 6.183873 6.968694 7.043641 33 H 3.030664 3.512078 3.879365 3.860344 3.416329 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102167 36 H 7.271773 8.289728 9.586770 10.019101 9.199820 37 H 8.272256 9.072980 10.446398 11.099572 10.462140 38 H 9.974963 10.538942 11.924218 12.763885 12.310520 39 H 8.074751 8.095908 9.377906 10.519149 10.509587 40 H 5.839972 6.066718 7.409633 8.421526 8.264761 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740052 3.978428 4.908927 4.961399 4.031807 45 H 3.453183 4.464925 5.683817 6.108720 5.414065 46 H 3.329988 3.685402 4.785855 5.490960 5.257441 47 H 4.009113 4.748894 5.679457 6.002247 5.433260 48 H 2.665063 3.207689 3.966857 4.283292 3.885559 31 32 33 34 35 31 C 0.000000 32 H 6.360993 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989127 4.939238 0.000000 35 H 2.822375 7.099864 4.712153 3.477652 0.000000 36 H 7.829593 8.735622 8.487375 5.170397 5.219459 37 H 9.082714 8.330933 9.187280 5.557943 6.815580 38 H 10.966888 9.052501 10.808147 6.942218 8.936788 39 H 9.373930 7.330135 9.424466 4.961412 8.060590 40 H 7.073573 6.440837 7.518569 2.702761 5.604252 41 H 3.371261 5.056064 4.098358 3.176403 4.531536 42 H 3.392062 7.725346 4.622345 6.934255 6.071688 43 H 2.137792 7.847869 3.938385 6.552724 4.573020 44 H 2.798015 5.163449 2.683089 3.642087 2.564054 45 H 4.096693 4.614388 3.792525 2.553046 3.056118 46 H 4.259936 7.311400 6.160080 2.614716 3.063811 47 H 4.433114 8.530625 6.745532 3.861261 2.517165 48 H 3.079327 7.764578 5.621802 3.716568 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726923 2.462430 0.000000 39 H 6.304286 4.964000 4.308053 0.000000 40 H 4.757448 4.302351 4.962821 2.477660 0.000000 41 H 8.185042 8.731380 9.990715 7.242131 5.376638 42 H 11.087235 12.184093 13.834452 11.493624 9.442187 43 H 9.715360 11.115004 13.068759 11.478066 9.187957 44 H 5.965124 7.011265 8.965104 8.253674 6.074920 45 H 4.771741 5.428766 7.244222 6.627719 4.575800 46 H 5.813795 6.860506 8.424266 6.308061 3.967218 47 H 5.432619 7.011656 8.900197 7.514946 5.116642 48 H 6.732039 8.111481 9.907129 8.017527 5.634200 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958046 4.510631 0.000000 45 H 4.539419 7.164354 6.068056 1.773115 0.000000 46 H 3.523771 6.454829 6.092448 4.758595 4.400916 47 H 4.916923 6.925445 6.014080 4.910571 4.845287 48 H 3.563211 5.188130 4.585726 4.419877 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432237973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888151628 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1494. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3219 2671. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1494. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2433 1402. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000129 -0.000003019 -0.000001873 2 9 -0.000000521 -0.000001621 -0.000000940 3 9 0.000002096 0.000002583 0.000001307 4 8 0.000000651 0.000000728 0.000000410 5 7 -0.000001943 0.000000712 0.000000931 6 7 -0.000002358 0.000001432 0.000001195 7 7 -0.000002757 0.000002268 0.000001714 8 7 0.000000366 -0.000000796 -0.000000826 9 7 0.000000150 0.000002047 0.000001279 10 6 -0.000002838 0.000002233 0.000002040 11 6 -0.000002523 0.000000984 0.000001090 12 6 -0.000001351 -0.000000268 0.000000001 13 6 0.000000003 -0.000000161 -0.000000093 14 6 0.000000803 -0.000001273 -0.000000897 15 6 0.000002264 -0.000001209 -0.000001143 16 6 0.000000382 -0.000001692 -0.000001107 17 6 -0.000000338 -0.000002540 -0.000001556 18 6 -0.000000058 -0.000001380 -0.000000730 19 6 0.000000079 0.000001501 0.000000872 20 6 0.000000020 -0.000000604 -0.000000583 21 6 -0.000000628 -0.000001093 -0.000000331 22 6 -0.000000597 -0.000000361 -0.000000108 23 6 0.000000073 0.000000769 0.000000400 24 6 0.000000794 0.000001144 0.000000692 25 6 0.000000916 0.000000406 0.000000178 26 6 0.000000496 0.000000110 0.000000068 27 6 0.000001209 0.000001189 0.000000598 28 6 0.000001458 0.000001580 0.000000616 29 6 0.000001121 0.000000799 0.000000344 30 6 0.000000448 -0.000000270 -0.000000242 31 6 0.000000105 -0.000000533 -0.000000469 32 1 -0.000002963 0.000003086 0.000002475 33 1 -0.000002312 0.000000708 0.000000791 34 1 0.000000572 0.000000462 0.000000164 35 1 0.000000377 -0.000002012 -0.000001331 36 1 -0.000000730 -0.000003116 -0.000001849 37 1 -0.000001335 -0.000001844 -0.000000936 38 1 -0.000001229 -0.000000624 -0.000000240 39 1 0.000001363 0.000002008 0.000001021 40 1 0.000001349 0.000000737 0.000000210 41 1 0.000001466 0.000001812 0.000000922 42 1 0.000001354 0.000001075 0.000000474 43 1 0.000000150 -0.000000881 -0.000000566 44 1 -0.000001839 -0.000001044 -0.000000307 45 1 -0.000001695 -0.000000636 -0.000000158 46 1 0.000002729 -0.000000452 -0.000000737 47 1 0.000002748 -0.000001951 -0.000001696 48 1 0.000002602 -0.000000994 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003116 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 0.000000169 RMS 0.000000040 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 117 DE= 1.05D-11 DEPred=-6.97D-12 R=-1.50D+00 Trust test=-1.50D+00 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-2.41850314D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278082D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001781 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 -0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 -0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05115 0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 -0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 -0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 -0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89004 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 -0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 -0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08159 A81 2.08322 0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 -0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 0.00000 0.00000 -0.00000 -0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09593 D14 -1.55337 -0.00000 0.00000 -0.00001 -0.00001 -1.55338 D15 2.59041 -0.00000 0.00000 -0.00001 -0.00001 2.59040 D16 0.54158 -0.00000 0.00000 -0.00001 -0.00001 0.54157 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00380 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98310 D59 3.07742 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 -0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00000 0.00000 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00000 0.00000 1.32950 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00000 0.00000 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02835 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85476 0.00000 0.00000 0.00002 0.00002 2.85479 D74 -0.28469 0.00000 0.00000 0.00002 0.00002 -0.28466 D75 -0.29986 0.00000 0.00000 0.00002 0.00002 -0.29983 D76 2.84388 0.00000 0.00000 0.00002 0.00002 2.84390 D77 3.13309 -0.00000 0.00000 0.00000 0.00000 3.13309 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 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=-7.697398D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995284 7.984994 6.707001 2 9 0 -2.013256 10.796956 2.824106 3 9 0 2.465004 9.474907 0.055338 4 8 0 1.049349 8.394186 4.508635 5 7 0 1.082630 11.161259 5.094713 6 7 0 2.109828 10.877150 5.921979 7 7 0 2.698295 12.493219 4.451689 8 7 0 -0.529509 7.361454 6.476907 9 7 0 3.814722 4.262536 11.911969 10 6 0 3.050882 11.702723 5.498306 11 6 0 1.451407 12.117204 4.223883 12 6 0 -0.144338 10.404386 5.144986 13 6 0 -0.083828 9.167762 4.205479 14 6 0 -1.387560 8.322386 4.373127 15 6 0 -1.376795 7.100107 3.447924 16 6 0 -1.519750 7.874608 5.800607 17 6 0 -2.201346 7.297037 8.062450 18 6 0 -0.888213 7.035641 7.764945 19 6 0 3.015739 4.734962 11.210632 20 6 0 0.111599 6.450096 8.664308 21 6 0 -0.089918 6.416680 10.052585 22 6 0 0.857135 5.851882 10.892020 23 6 0 2.034204 5.314802 10.349165 24 6 0 2.251425 5.349820 8.964343 25 6 0 1.294778 5.913935 8.134132 26 6 0 0.063574 9.644275 2.769433 27 6 0 1.204420 9.322826 2.034225 28 6 0 1.351657 9.799482 0.739531 29 6 0 0.395582 10.598718 0.128777 30 6 0 -0.747997 10.925731 0.851695 31 6 0 -0.893004 10.448035 2.145213 32 1 0 4.024827 11.739404 5.967471 33 1 0 0.788539 12.504021 3.463086 34 1 0 0.848973 7.941035 5.352920 35 1 0 -2.242249 8.957267 4.125858 36 1 0 -2.739491 7.104879 8.980150 37 1 0 -0.985598 6.851366 10.484965 38 1 0 0.697373 5.831387 11.965103 39 1 0 3.163180 4.933156 8.548629 40 1 0 1.454068 5.936133 7.061428 41 1 0 1.973104 8.705232 2.482056 42 1 0 0.544973 10.954412 -0.884950 43 1 0 -1.528244 11.547347 0.425289 44 1 0 -0.975344 11.056835 4.874953 45 1 0 -0.275453 10.079373 6.178278 46 1 0 -0.498779 6.482916 3.651682 47 1 0 -2.274106 6.495437 3.601928 48 1 0 -1.346561 7.413056 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893709 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621613 4.241520 4.796237 0.000000 5 N 5.414564 3.856537 5.490905 2.828655 0.000000 6 N 5.919712 5.157816 6.042343 3.047502 1.349156 7 N 7.604430 5.265457 5.337839 4.418635 2.190427 8 N 2.553779 5.229448 7.393939 2.726430 4.352926 9 N 9.344761 12.619557 13.021914 8.917801 10.076293 10 C 7.199901 5.798039 5.910356 3.991491 2.080886 11 C 6.558513 3.963120 5.038440 3.755476 1.344683 12 C 4.052313 3.005570 5.794575 2.422960 1.442509 13 C 4.016606 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985709 5.900326 2.441730 3.831674 15 C 3.744879 3.802753 5.648781 2.947189 5.025300 16 C 1.735205 4.200384 7.172679 2.922229 4.251204 17 C 1.714895 6.302782 9.520072 4.939672 5.875727 18 C 2.541705 6.310713 8.753977 4.025338 5.294817 19 C 8.183996 11.505320 12.133053 7.885010 9.079574 20 C 3.979910 7.584073 9.423500 4.682785 5.989989 21 C 4.700392 8.668157 10.762217 5.995318 6.961780 22 C 6.075004 9.888586 11.538857 6.873708 7.864420 23 C 6.759513 10.151968 11.111027 6.675652 7.918068 24 C 6.290285 9.249935 9.819996 5.528696 7.079049 25 C 4.972988 7.936205 8.906001 4.399558 6.067741 26 C 5.254928 2.375896 3.627928 2.357817 2.957472 27 C 6.423562 3.626350 2.351210 2.647475 3.572290 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848730 3.620304 2.356024 4.946770 5.044701 30 C 6.926965 2.346885 3.614200 4.797122 4.627080 31 C 5.594288 1.355584 4.073177 3.684670 3.620962 32 H 7.995276 6.872219 6.520300 4.708731 3.122896 33 H 6.727697 3.342517 4.857861 4.248758 2.133473 34 H 4.076000 4.769019 5.747059 0.978935 3.238998 35 H 2.859139 2.265271 6.244622 3.361279 4.105007 36 H 2.450967 7.214966 10.599814 6.001006 6.794074 37 H 4.426845 8.678279 11.294544 6.499063 7.204690 38 H 6.776531 10.749987 12.579437 7.892448 8.703919 39 H 7.115616 9.692771 9.656652 5.724383 7.419400 40 H 4.911230 7.321532 7.913924 3.566871 5.595344 41 H 6.561538 4.514795 2.592937 2.248799 3.694725 42 H 8.887552 4.508484 2.599922 5.991654 6.007348 43 H 7.369021 2.559813 4.514188 5.767159 5.363697 44 H 4.107647 2.313173 6.129206 3.365007 2.072307 45 H 3.473247 3.845173 6.735419 2.717106 2.046700 46 H 4.221818 4.646446 5.538023 2.604615 5.144908 47 H 3.518573 4.379055 6.626817 3.933538 5.938516 48 H 4.646176 3.474805 4.927619 3.338425 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431045 6.391810 0.000000 9 N 9.085140 11.164513 7.616794 0.000000 10 C 1.321610 1.358164 5.711696 9.852660 0.000000 11 C 2.203357 1.322123 5.622927 11.242230 2.086688 12 C 2.430738 3.595058 3.343920 9.959344 3.466979 13 C 3.268105 4.342752 2.936114 9.932267 4.233655 14 C 4.599727 5.839198 2.466887 10.018995 5.691439 15 C 5.704695 6.833708 3.156094 10.326845 6.707642 16 C 4.712093 6.398675 1.304333 8.879888 5.969633 17 C 5.998754 8.002774 2.305024 7.760159 7.319208 18 C 5.209795 7.322968 1.376178 6.856057 6.514275 19 C 8.155796 10.294399 6.471121 1.163372 9.010083 20 C 5.577821 7.807464 2.454857 5.389419 6.800959 21 C 6.465027 8.721725 3.724421 4.831549 7.651688 22 C 7.178013 9.432661 4.867732 3.509080 8.254515 23 C 7.109529 9.314017 5.075016 2.592271 8.085171 24 C 6.310896 8.461199 4.238822 3.509214 7.280928 25 C 5.494673 7.669239 2.858274 4.832110 6.598601 26 C 3.955463 4.229447 4.394130 11.252564 4.539600 27 C 4.283728 4.257603 5.156638 11.401317 4.590554 28 C 5.347332 4.780143 6.511547 12.710146 5.399595 29 C 6.047922 5.251589 7.185710 13.808741 6.091083 30 C 5.820422 5.224356 6.662943 13.694752 6.051958 31 C 4.844079 4.732868 5.331292 12.482492 5.326510 32 H 2.100660 2.150703 6.337818 9.554305 1.081679 33 H 3.230893 2.150493 6.104618 12.184560 3.146808 34 H 3.245667 4.995457 1.870688 8.083820 4.361173 35 H 5.084543 6.084250 3.317759 10.924785 6.118691 36 H 6.862822 8.894419 3.349041 7.722188 8.172627 37 H 6.827111 9.044446 4.066047 5.637504 8.043358 38 H 7.998381 10.238901 5.828091 3.490270 9.046051 39 H 6.583305 8.611365 4.881048 3.490887 7.425909 40 H 5.112926 7.166186 2.511531 5.648129 6.184393 41 H 4.070503 4.330612 4.901800 10.585479 4.386835 42 H 6.984914 5.956881 8.262009 14.806539 6.898225 43 H 6.625581 5.913560 7.425714 14.613677 6.835790 44 H 3.262949 3.967111 4.052267 10.891595 4.125074 45 H 2.528182 4.201303 2.746052 9.134568 3.763261 46 H 5.591813 6.854563 2.958829 9.579599 6.576967 47 H 6.618227 7.837108 3.472622 10.541179 7.685543 48 H 6.028581 6.809860 4.157302 11.270446 6.879825 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325131 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811378 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953197 2.505704 1.501892 2.481009 17 C 7.163185 4.732705 4.781184 3.914677 4.691750 18 C 6.620818 4.331971 4.226438 3.661897 4.345059 19 C 10.283934 8.883722 8.850379 8.888764 9.227562 20 C 7.323153 5.299768 5.225424 4.916013 5.463378 21 C 8.297314 6.323708 6.461976 6.129587 6.763481 22 C 9.169050 7.399773 7.522653 7.323798 7.871663 23 C 9.172317 7.598248 7.554881 7.514456 7.902490 24 C 8.301173 6.773168 6.532754 6.569446 6.830693 25 C 7.334516 5.583027 5.284152 5.209677 5.523120 26 C 3.186987 2.502848 1.520204 2.534761 3.001300 27 C 3.558674 3.558898 2.529422 3.631763 3.688048 28 C 4.185988 4.691688 3.804272 4.784155 4.697496 29 C 4.493380 5.048924 4.347065 5.135737 5.137931 30 C 4.198648 4.366755 3.844404 4.425712 4.665961 31 C 3.550107 3.092094 2.557061 3.118745 3.624876 32 H 3.131345 4.454289 5.157422 6.596353 7.553060 33 H 1.080664 2.847370 3.527435 4.801006 5.821614 34 H 4.367842 2.664207 1.921353 2.471336 3.047985 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081405 5.685952 5.839993 4.953252 5.697586 37 H 8.536346 6.468930 6.753579 6.299210 7.052294 38 H 10.000327 8.254380 8.482537 8.257731 8.857436 39 H 8.558280 7.242846 6.880255 7.044923 7.164094 40 H 6.801273 5.117903 4.578755 4.582141 4.735613 41 H 3.866224 3.802878 2.723067 3.875150 3.838118 42 H 5.317320 6.094080 5.431388 6.189476 6.109227 43 H 4.861314 5.049464 4.694528 5.099567 5.379331 44 H 2.727159 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989645 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217348 5.715419 10.201494 6.704823 27 C 4.868683 7.214053 6.515480 10.418053 7.307862 28 C 6.128997 8.515351 7.874787 11.750000 8.692423 29 C 6.577152 8.977099 8.523773 12.808450 9.494578 30 C 5.864868 8.202112 7.933819 12.641159 9.044730 31 C 4.514115 6.830391 6.574636 11.406108 7.713063 32 H 6.760682 7.930245 7.035215 8.807452 7.110770 33 H 5.676589 7.563481 7.156862 11.195677 8.010054 34 H 2.411573 4.130464 3.107317 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781019 5.694211 36 H 3.491382 1.081063 2.215569 6.611673 2.942314 37 H 4.824475 2.746861 2.727994 4.584370 2.163250 38 H 6.862318 5.077539 4.648187 2.673236 3.408985 39 H 6.175241 5.882384 4.631241 2.673440 3.409786 40 H 3.767088 4.026929 2.681443 4.593204 2.153046 41 H 4.889044 7.109842 6.235671 9.645630 6.838939 42 H 7.644929 10.048613 9.603722 13.823507 10.567167 43 H 6.510232 8.766095 8.639194 13.541787 9.826112 44 H 3.358539 5.079302 4.952742 9.799779 6.063226 45 H 2.559667 3.873056 3.486730 8.044828 4.416085 46 H 2.756278 4.797541 4.168464 8.517330 5.049759 47 H 2.702842 4.532561 4.420772 9.432608 5.596547 48 H 3.435154 5.726780 5.396695 10.188782 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386596 0.000000 26 C 7.967762 8.999356 8.948746 7.848946 6.649158 27 C 8.626418 9.519905 9.267741 8.056521 6.988388 28 C 10.012714 10.904179 10.626536 9.394498 8.353492 29 C 10.779940 11.772548 11.621582 10.443290 9.318876 30 C 10.267472 11.363473 11.376515 10.290888 9.073308 31 C 8.911975 10.034652 10.110561 9.076330 7.823784 32 H 7.870874 8.303515 8.027286 7.276879 6.788495 33 H 9.013817 9.972198 10.032678 9.142563 8.093466 34 H 5.029117 5.919988 5.767524 4.660863 3.470305 35 H 6.798029 8.064152 8.383623 7.524474 6.151316 36 H 2.940063 4.261568 5.278895 5.290531 4.290619 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173521 8.950670 8.566805 7.304540 6.340145 42 H 11.858489 12.838625 12.658133 11.460017 10.359173 43 H 11.003515 12.152399 12.248222 11.207616 9.956457 44 H 7.008772 8.164228 8.485005 7.726912 6.498086 45 H 5.334790 6.432247 6.740322 6.042842 4.862289 46 H 6.414289 7.393186 7.255120 6.088670 4.861373 47 H 6.810862 7.960168 8.092010 7.109737 5.797926 48 H 7.817832 8.910150 8.888498 7.764005 6.487890 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505319 5.409711 6.183889 6.968711 7.043655 33 H 3.030656 3.512066 3.879354 3.860338 3.416329 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102168 36 H 7.271775 8.289729 9.586771 10.019102 9.199823 37 H 8.272276 9.072999 10.446417 11.099592 10.462161 38 H 9.974977 10.538955 11.924233 12.763900 12.310535 39 H 8.074733 8.095888 9.377886 10.519130 10.509570 40 H 5.839950 6.066694 7.409610 8.421505 8.264742 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978429 4.908929 4.961401 4.031809 45 H 3.453184 4.464926 5.683819 6.108721 5.414066 46 H 3.329984 3.685396 4.785848 5.490953 5.257436 47 H 4.009112 4.748891 5.679453 6.002244 5.433259 48 H 2.665062 3.207687 3.966853 4.283287 3.885555 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989120 4.939227 0.000000 35 H 2.822376 7.099864 4.712156 3.477652 0.000000 36 H 7.829596 8.735619 8.487386 5.170399 5.219458 37 H 9.082735 8.330968 9.187321 5.557960 6.815588 38 H 10.966903 9.052524 10.808175 6.942230 8.936793 39 H 9.373913 7.330063 9.424419 4.961396 8.060586 40 H 7.073554 6.440768 7.518520 2.702734 5.604247 41 H 3.371261 5.056074 4.098343 3.176402 4.531535 42 H 3.392062 7.725365 4.622341 6.934254 6.071688 43 H 2.137792 7.847882 3.938390 6.552724 4.573022 44 H 2.798017 5.163449 2.683095 3.642087 2.564056 45 H 4.096693 4.614385 3.792528 2.553045 3.056115 46 H 4.259932 7.311398 6.160070 2.614719 3.063811 47 H 4.433113 8.530623 6.745529 3.861262 2.517166 48 H 3.079325 7.764582 5.621795 3.716571 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324839 0.000000 38 H 4.726919 2.462429 0.000000 39 H 6.304294 4.963999 4.308053 0.000000 40 H 4.757458 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731397 9.990729 7.242109 5.376612 42 H 11.087237 12.184113 13.834467 11.493604 9.442166 43 H 9.715363 11.115025 13.068774 11.478050 9.187940 44 H 5.965134 7.011299 8.965128 8.253650 6.074892 45 H 4.771748 5.428802 7.244247 6.627693 4.575766 46 H 5.813794 6.860503 8.424265 6.308074 3.967235 47 H 5.432612 7.011643 8.900188 7.514961 5.116663 48 H 6.732036 8.111480 9.907129 8.017536 5.634209 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958048 4.510632 0.000000 45 H 4.539420 7.164355 6.068057 1.773115 0.000000 46 H 3.523765 6.454822 6.092443 4.758597 4.400916 47 H 4.916920 6.925442 6.014079 4.910574 4.845285 48 H 3.563210 5.188125 4.585722 4.419878 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432059342 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887973095 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000017 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 638. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1629 133. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2190. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2254 856. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000239 -0.000003020 -0.000001890 2 9 -0.000000498 -0.000001638 -0.000000933 3 9 0.000002099 0.000002593 0.000001287 4 8 0.000000617 0.000000739 0.000000336 5 7 -0.000002073 0.000000692 0.000000697 6 7 -0.000002218 0.000001475 0.000001350 7 7 -0.000002907 0.000002126 0.000001896 8 7 0.000000520 -0.000000923 -0.000000548 9 7 0.000000187 0.000002031 0.000001303 10 6 -0.000002666 0.000002313 0.000001871 11 6 -0.000002339 0.000001211 0.000001125 12 6 -0.000001490 -0.000000429 0.000000002 13 6 0.000000211 -0.000000181 -0.000000153 14 6 0.000000732 -0.000001358 -0.000000962 15 6 0.000002323 -0.000001150 -0.000001122 16 6 0.000000319 -0.000001569 -0.000001082 17 6 -0.000000378 -0.000002515 -0.000001556 18 6 0.000000031 -0.000001375 -0.000000917 19 6 -0.000000031 0.000001554 0.000000773 20 6 0.000000044 -0.000000661 -0.000000357 21 6 -0.000000702 -0.000000977 -0.000000558 22 6 -0.000000540 -0.000000372 -0.000000133 23 6 0.000000132 0.000000731 0.000000534 24 6 0.000000809 0.000001120 0.000000659 25 6 0.000000783 0.000000408 0.000000133 26 6 0.000000474 0.000000171 -0.000000005 27 6 0.000001166 0.000001251 0.000000562 28 6 0.000001486 0.000001514 0.000000775 29 6 0.000001098 0.000000822 0.000000325 30 6 0.000000450 -0.000000267 -0.000000257 31 6 0.000000154 -0.000000598 -0.000000345 32 1 -0.000003043 0.000003075 0.000002437 33 1 -0.000002311 0.000000651 0.000000832 34 1 0.000000536 0.000000446 0.000000222 35 1 0.000000339 -0.000002005 -0.000001337 36 1 -0.000000664 -0.000003132 -0.000001865 37 1 -0.000001278 -0.000001817 -0.000000970 38 1 -0.000001224 -0.000000592 -0.000000188 39 1 0.000001381 0.000001957 0.000001005 40 1 0.000001320 0.000000721 0.000000233 41 1 0.000001444 0.000001828 0.000000905 42 1 0.000001354 0.000001086 0.000000454 43 1 0.000000134 -0.000000868 -0.000000581 44 1 -0.000001850 -0.000001027 -0.000000381 45 1 -0.000001732 -0.000000615 -0.000000075 46 1 0.000002714 -0.000000457 -0.000000743 47 1 0.000002727 -0.000001967 -0.000001700 48 1 0.000002600 -0.000001002 -0.000001063 ------------------------------------------------------------------- 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 0.000000172 RMS 0.000000034 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 118 DE= -1.36D-11 DEPred=-7.70D-12 R= 1.77D+00 Trust test= 1.77D+00 RLast= 5.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-2.41005668D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278075D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 -0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 -0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89004 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09593 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 0.00000 0.00000 0.00001 0.00001 2.59041 D16 0.54157 0.00000 0.00000 0.00001 0.00001 0.54158 D17 1.48099 0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94595 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98310 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07742 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32950 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00000 -0.00000 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02835 D73 2.85479 -0.00000 0.00000 -0.00003 -0.00003 2.85476 D74 -0.28466 -0.00000 0.00000 -0.00003 -0.00003 -0.28469 D75 -0.29983 -0.00000 0.00000 -0.00003 -0.00003 -0.29986 D76 2.84390 -0.00000 0.00000 -0.00003 -0.00003 2.84388 D77 3.13309 0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.519011D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995281 7.984997 6.707001 2 9 0 -2.013257 10.796949 2.824105 3 9 0 2.465013 9.474919 0.055345 4 8 0 1.049351 8.394186 4.508637 5 7 0 1.082623 11.161262 5.094713 6 7 0 2.109825 10.877155 5.921975 7 7 0 2.698278 12.493236 4.451692 8 7 0 -0.529508 7.361450 6.476905 9 7 0 3.814718 4.262524 11.911965 10 6 0 3.050873 11.702736 5.498304 11 6 0 1.451392 12.117215 4.223888 12 6 0 -0.144341 10.404383 5.144986 13 6 0 -0.083827 9.167760 4.205479 14 6 0 -1.387557 8.322380 4.373124 15 6 0 -1.376787 7.100101 3.447923 16 6 0 -1.519749 7.874605 5.800605 17 6 0 -2.201343 7.297042 8.062451 18 6 0 -0.888211 7.035641 7.764944 19 6 0 3.015735 4.734952 11.210630 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089902 6.416711 10.052587 22 6 0 0.857150 5.851909 10.892022 23 6 0 2.034201 5.314796 10.349163 24 6 0 2.251407 5.349782 8.964338 25 6 0 1.294761 5.913901 8.134127 26 6 0 0.063576 9.644275 2.769434 27 6 0 1.204426 9.322831 2.034228 28 6 0 1.351664 9.799489 0.739536 29 6 0 0.395587 10.598723 0.128780 30 6 0 -0.747994 10.925730 0.851696 31 6 0 -0.893003 10.448032 2.145213 32 1 0 4.024819 11.739420 5.967467 33 1 0 0.788519 12.504032 3.463095 34 1 0 0.848974 7.941033 5.352921 35 1 0 -2.242247 8.957259 4.125853 36 1 0 -2.739486 7.104886 8.980152 37 1 0 -0.985568 6.851423 10.484968 38 1 0 0.697401 5.831440 11.965107 39 1 0 3.163149 4.933091 8.548621 40 1 0 1.454040 5.936075 7.061420 41 1 0 1.973111 8.705239 2.482060 42 1 0 0.544980 10.954418 -0.884946 43 1 0 -1.528242 11.547344 0.425290 44 1 0 -0.975350 11.056830 4.874951 45 1 0 -0.275457 10.079371 6.178278 46 1 0 -0.498771 6.482912 3.651685 47 1 0 -2.274097 6.495429 3.601925 48 1 0 -1.346550 7.413049 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893703 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621611 4.241520 4.796237 0.000000 5 N 5.414557 3.856535 5.490900 2.828658 0.000000 6 N 5.919708 5.157813 6.042332 3.047502 1.349156 7 N 7.604422 5.265453 5.337839 4.418644 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352929 9 N 9.344760 12.619557 13.021913 8.917800 10.076302 10 C 7.199895 5.798035 5.910347 3.991495 2.080886 11 C 6.558504 3.963116 5.038443 3.755485 1.344683 12 C 4.052305 3.005569 5.794573 2.422960 1.442510 13 C 4.016603 2.878394 4.880015 1.405139 2.474953 14 C 2.854047 2.985708 5.900328 2.441730 3.831675 15 C 3.744884 3.802753 5.648785 2.947188 5.025300 16 C 1.735204 4.200381 7.172681 2.922229 4.251204 17 C 1.714895 6.302777 9.520072 4.939669 5.875721 18 C 2.541705 6.310710 8.753977 4.025336 5.294815 19 C 8.183995 11.505319 12.133053 7.885009 9.079582 20 C 3.979910 7.584071 9.423500 4.682784 5.989991 21 C 4.700393 8.668145 10.762206 5.995305 6.961759 22 C 6.075005 9.888576 11.538847 6.873697 7.864404 23 C 6.759512 10.151966 11.111027 6.675651 7.918075 24 C 6.290283 9.249943 9.820007 5.528707 7.079078 25 C 4.972986 7.936214 8.906013 4.399571 6.067771 26 C 5.254926 2.375896 3.627928 2.357818 2.957470 27 C 6.423561 3.626350 2.351210 2.647476 3.572287 28 C 7.602562 4.082040 1.346480 4.033906 4.571037 29 C 7.848728 3.620304 2.356024 4.946770 5.044696 30 C 6.926962 2.346885 3.614200 4.797123 4.627076 31 C 5.594284 1.355584 4.073177 3.684670 3.620959 32 H 7.995273 6.872215 6.520287 4.708734 3.122896 33 H 6.727685 3.342513 4.857871 4.248768 2.133473 34 H 4.075998 4.769018 5.747060 0.978935 3.239002 35 H 2.859139 2.265269 6.244623 3.361279 4.105007 36 H 2.450968 7.214961 10.599814 6.001003 6.794067 37 H 4.426847 8.678257 11.294525 6.499042 7.204649 38 H 6.776532 10.749971 12.579421 7.892432 8.703891 39 H 7.115613 9.692786 9.656673 5.724403 7.419446 40 H 4.911226 7.321549 7.913948 3.566901 5.595397 41 H 6.561539 4.514795 2.592937 2.248800 3.694723 42 H 8.887551 4.508484 2.599922 5.991654 6.007343 43 H 7.369017 2.559813 4.514188 5.767159 5.363692 44 H 4.107637 2.313171 6.129204 3.365007 2.072306 45 H 3.473239 3.845172 6.735418 2.717107 2.046701 46 H 4.221822 4.646447 5.538031 2.604615 5.144910 47 H 3.518582 4.379054 6.626821 3.933537 5.938517 48 H 4.646181 3.474807 4.927622 3.338422 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431051 6.391817 0.000000 9 N 9.085152 11.164530 7.616792 0.000000 10 C 1.321610 1.358164 5.711703 9.852678 0.000000 11 C 2.203357 1.322123 5.622931 11.242243 2.086688 12 C 2.430739 3.595059 3.343921 9.959347 3.466979 13 C 3.268103 4.342755 2.936114 9.932267 4.233655 14 C 4.599728 5.839200 2.466886 10.018993 5.691440 15 C 5.704694 6.833711 3.156092 10.326838 6.707643 16 C 4.712095 6.398677 1.304333 8.879887 5.969635 17 C 5.998751 8.002768 2.305024 7.760158 7.319205 18 C 5.209797 7.322970 1.376178 6.856056 6.514278 19 C 8.155807 10.294415 6.471120 1.163372 9.010100 20 C 5.577827 7.807470 2.454856 5.389418 6.800966 21 C 6.465007 8.721704 3.724418 4.831549 7.651668 22 C 7.177998 9.432646 4.867730 3.509079 8.254500 23 C 7.109539 9.314030 5.075015 2.592271 8.085185 24 C 6.310932 8.461241 4.238823 3.509213 7.280972 25 C 5.494710 7.669279 2.858277 4.832110 6.598644 26 C 3.955458 4.229448 4.394130 11.252564 4.539596 27 C 4.283719 4.257605 5.156638 11.401317 4.590549 28 C 5.347322 4.780141 6.511547 12.710146 5.399587 29 C 6.047912 5.251584 7.185710 13.808741 6.091073 30 C 5.820414 5.224351 6.662943 13.694751 6.051950 31 C 4.844074 4.732864 5.331291 12.482491 5.326505 32 H 2.100660 2.150703 6.337826 9.554328 1.081679 33 H 3.230893 2.150493 6.104621 12.184570 3.146808 34 H 3.245671 4.995467 1.870687 8.083819 4.361181 35 H 5.084544 6.084250 3.317759 10.924784 6.118692 36 H 6.862818 8.894411 3.349041 7.722185 8.172622 37 H 6.827069 9.044401 4.066041 5.637505 8.043314 38 H 7.998351 10.238869 5.828087 3.490270 9.046020 39 H 6.583362 8.611430 4.881050 3.490886 7.425976 40 H 5.112989 7.166252 2.511536 5.648129 6.184463 41 H 4.070495 4.330617 4.901802 10.585478 4.386831 42 H 6.984904 5.956875 8.262009 14.806539 6.898214 43 H 6.625575 5.913553 7.425714 14.613677 6.835782 44 H 3.262950 3.967109 4.052267 10.891598 4.125073 45 H 2.528185 4.201303 2.746055 9.134572 3.763263 46 H 5.591812 6.854570 2.958824 9.579590 6.576970 47 H 6.618227 7.837111 3.472620 10.541172 7.685545 48 H 6.028578 6.809862 4.157300 11.270438 6.879823 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811382 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953195 2.505703 1.501892 2.481010 17 C 7.163177 4.732698 4.781181 3.914677 4.691753 18 C 6.620817 4.331968 4.226435 3.661896 4.345059 19 C 10.283945 8.883725 8.850378 8.888762 9.227556 20 C 7.323157 5.299767 5.225423 4.916012 5.463375 21 C 8.297293 6.323689 6.461964 6.129582 6.763481 22 C 9.169034 7.399758 7.522643 7.323794 7.871662 23 C 9.172326 7.598250 7.554881 7.514455 7.902485 24 C 8.301207 6.773186 6.532764 6.569448 6.830684 25 C 7.334550 5.583047 5.284163 5.209679 5.523111 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558678 3.558897 2.529422 3.631765 3.688051 28 C 4.185990 4.691686 3.804271 4.784156 4.697500 29 C 4.493379 5.048922 4.347064 5.135737 5.137935 30 C 4.198645 4.366754 3.844404 4.425712 4.665963 31 C 3.550106 3.092092 2.557060 3.118744 3.624878 32 H 3.131345 4.454289 5.157422 6.596355 7.553060 33 H 1.080664 2.847369 3.527440 4.801008 5.821619 34 H 4.367851 2.664208 1.921353 2.471336 3.047982 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081396 5.685944 5.839990 4.953253 5.697590 37 H 8.536303 6.468895 6.753557 6.299202 7.052298 38 H 10.000297 8.254356 8.482522 8.257726 8.857437 39 H 8.558333 7.242877 6.880273 7.044926 7.164082 40 H 6.801330 5.117941 4.578779 4.582146 4.735599 41 H 3.866231 3.802877 2.723067 3.875151 3.838121 42 H 5.317318 6.094078 5.431388 6.189477 6.109231 43 H 4.861309 5.049463 4.694528 5.099567 5.379333 44 H 2.727155 1.090495 2.193534 2.810509 4.225312 45 H 3.309752 1.091109 2.181672 2.753609 4.188534 46 H 5.989652 4.211117 2.772594 2.166578 1.092407 47 H 6.772783 4.711350 3.507551 2.172200 1.092936 48 H 5.768929 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726344 6.610086 5.692689 0.000000 20 C 3.590448 2.535598 1.466745 4.226046 0.000000 21 C 4.716913 3.032129 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942894 3.760036 2.451130 2.424764 25 C 4.148633 3.760447 2.481928 3.717060 1.403020 26 C 3.850539 6.217346 5.715417 10.201494 6.704821 27 C 4.868684 7.214053 6.515480 10.418052 7.307861 28 C 6.128998 8.515350 7.874787 11.749999 8.692423 29 C 6.577152 8.977097 8.523772 12.808449 9.494577 30 C 5.864868 8.202109 7.933817 12.641159 9.044729 31 C 4.514114 6.830387 6.574634 11.406107 7.713061 32 H 6.760685 7.930244 7.035220 8.807472 7.110780 33 H 5.676588 7.563471 7.156859 11.195686 8.010056 34 H 2.411573 4.130462 3.107315 7.020439 3.705658 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611670 2.942312 37 H 4.824470 2.746866 2.727993 4.584371 2.163249 38 H 6.862315 5.077542 4.648186 2.673236 3.408984 39 H 6.175243 5.882380 4.631240 2.673440 3.409785 40 H 3.767090 4.026923 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645630 6.838939 42 H 7.644930 10.048612 9.603721 13.823507 10.567166 43 H 6.510230 8.766092 8.639192 13.541786 9.826111 44 H 3.358535 5.079293 4.952738 9.799781 6.063224 45 H 2.559666 3.873048 3.486727 8.044831 4.416084 46 H 2.756277 4.797543 4.168462 8.517321 5.049754 47 H 2.702844 4.532568 4.420774 9.432603 5.596546 48 H 3.435154 5.726783 5.396694 10.188775 6.502491 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967750 8.999346 8.948745 7.848956 6.649169 27 C 8.626407 9.519895 9.267740 8.056532 6.988400 28 C 10.012703 10.904169 10.626536 9.394509 8.353504 29 C 10.779929 11.772538 11.621582 10.443300 9.318887 30 C 10.267460 11.363463 11.376514 10.290897 9.073318 31 C 8.911962 10.034642 10.110560 9.076338 7.823794 32 H 7.870855 8.303502 8.027304 7.276929 6.788542 33 H 9.013796 9.972182 10.032685 9.142593 8.093495 34 H 5.029106 5.919978 5.767523 4.660872 3.470317 35 H 6.798025 8.064149 8.383623 7.524477 6.151319 36 H 2.940067 4.261571 5.278892 5.290525 4.290613 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173510 8.950660 8.566805 7.304551 6.340157 42 H 11.858478 12.838614 12.658133 11.460028 10.359183 43 H 11.003503 12.152389 12.248221 11.207625 9.956466 44 H 7.008754 8.164214 8.485007 7.726929 6.498104 45 H 5.334770 6.432232 6.740324 6.042862 4.862312 46 H 6.414289 7.393184 7.255112 6.088657 4.861360 47 H 6.810870 7.960172 8.092005 7.109724 5.797913 48 H 7.817831 8.910148 8.888491 7.763996 6.487882 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505315 5.409703 6.183878 6.968699 7.043646 33 H 3.030663 3.512077 3.879363 3.860344 3.416330 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102167 36 H 7.271773 8.289728 9.586770 10.019100 9.199820 37 H 8.272255 9.072979 10.446397 11.099571 10.462139 38 H 9.974961 10.538940 11.924216 12.763883 12.310519 39 H 8.074751 8.095908 9.377906 10.519149 10.509587 40 H 5.839973 6.066719 7.409634 8.421526 8.264762 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961398 4.031806 45 H 3.453183 4.464926 5.683817 6.108720 5.414065 46 H 3.329987 3.685401 4.785855 5.490959 5.257441 47 H 4.009113 4.748894 5.679456 6.002247 5.433260 48 H 2.665062 3.207689 3.966856 4.283291 3.885559 31 32 33 34 35 31 C 0.000000 32 H 6.360996 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989127 4.939236 0.000000 35 H 2.822375 7.099865 4.712154 3.477652 0.000000 36 H 7.829592 8.735617 8.487375 5.170396 5.219459 37 H 9.082713 8.330924 9.187278 5.557941 6.815580 38 H 10.966887 9.052493 10.808145 6.942216 8.936788 39 H 9.373930 7.330139 9.424468 4.961413 8.060590 40 H 7.073574 6.440842 7.518572 2.702763 5.604252 41 H 3.371261 5.056067 4.098355 3.176403 4.531536 42 H 3.392062 7.725352 4.622345 6.934255 6.071688 43 H 2.137792 7.847873 3.938387 6.552724 4.573020 44 H 2.798014 5.163449 2.683089 3.642087 2.564055 45 H 4.096692 4.614388 3.792526 2.553047 3.056117 46 H 4.259935 7.311401 6.160079 2.614716 3.063811 47 H 4.433113 8.530625 6.745532 3.861261 2.517165 48 H 3.079327 7.764579 5.621801 3.716567 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726924 2.462430 0.000000 39 H 6.304285 4.964000 4.308053 0.000000 40 H 4.757448 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731378 9.990713 7.242130 5.376639 42 H 11.087235 12.184092 13.834450 11.493624 9.442187 43 H 9.715360 11.115003 13.068758 11.478066 9.187958 44 H 5.965125 7.011265 8.965105 8.253678 6.074924 45 H 4.771740 5.428764 7.244222 6.627725 4.575805 46 H 5.813796 6.860506 8.424265 6.308057 3.967215 47 H 5.432620 7.011657 8.900197 7.514942 5.116638 48 H 6.732039 8.111481 9.907128 8.017525 5.634197 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958045 4.510630 0.000000 45 H 4.539420 7.164354 6.068055 1.773115 0.000000 46 H 3.523771 6.454828 6.092447 4.758596 4.400916 47 H 4.916923 6.925445 6.014079 4.910572 4.845286 48 H 3.563211 5.188129 4.585725 4.419877 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432400389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888314070 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1911. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3037 2934. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1911. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3335 928. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000003006 -0.000001845 2 9 -0.000000531 -0.000001616 -0.000000968 3 9 0.000002137 0.000002573 0.000001275 4 8 0.000000634 0.000000775 0.000000420 5 7 -0.000002034 0.000000705 0.000000888 6 7 -0.000002309 0.000001442 0.000001208 7 7 -0.000002742 0.000002221 0.000001778 8 7 0.000000378 -0.000000839 -0.000000766 9 7 0.000000134 0.000002057 0.000001266 10 6 -0.000002785 0.000002287 0.000001996 11 6 -0.000002493 0.000000991 0.000001108 12 6 -0.000001351 -0.000000293 0.000000004 13 6 0.000000022 -0.000000185 -0.000000135 14 6 0.000000788 -0.000001254 -0.000000961 15 6 0.000002269 -0.000001195 -0.000001133 16 6 0.000000425 -0.000001710 -0.000001088 17 6 -0.000000364 -0.000002544 -0.000001553 18 6 0.000000021 -0.000001376 -0.000000785 19 6 0.000000181 0.000001441 0.000000956 20 6 0.000000040 -0.000000626 -0.000000469 21 6 -0.000000689 -0.000001046 -0.000000491 22 6 -0.000000736 -0.000000297 -0.000000089 23 6 0.000000142 0.000000730 0.000000450 24 6 0.000000812 0.000001148 0.000000567 25 6 0.000000788 0.000000469 0.000000134 26 6 0.000000544 0.000000125 0.000000007 27 6 0.000001152 0.000001210 0.000000615 28 6 0.000001409 0.000001573 0.000000713 29 6 0.000001135 0.000000793 0.000000326 30 6 0.000000423 -0.000000270 -0.000000208 31 6 0.000000158 -0.000000555 -0.000000441 32 1 -0.000002996 0.000003079 0.000002454 33 1 -0.000002312 0.000000702 0.000000796 34 1 0.000000581 0.000000461 0.000000155 35 1 0.000000365 -0.000002018 -0.000001322 36 1 -0.000000718 -0.000003110 -0.000001860 37 1 -0.000001290 -0.000001867 -0.000000945 38 1 -0.000001224 -0.000000630 -0.000000181 39 1 0.000001403 0.000001989 0.000001015 40 1 0.000001355 0.000000734 0.000000246 41 1 0.000001459 0.000001818 0.000000915 42 1 0.000001355 0.000001081 0.000000461 43 1 0.000000144 -0.000000874 -0.000000572 44 1 -0.000001847 -0.000001054 -0.000000298 45 1 -0.000001694 -0.000000632 -0.000000145 46 1 0.000002726 -0.000000452 -0.000000739 47 1 0.000002744 -0.000001955 -0.000001696 48 1 0.000002600 -0.000000999 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003110 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 0.000000115 RMS 0.000000032 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= 3.23D-11 DEPred=-8.52D-12 R=-3.79D+00 Trust test=-3.79D+00 RLast= 5.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-2.16670514D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278082D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 -0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 -0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 -0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89004 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08159 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 -0.00000 0.00000 -0.00001 -0.00001 2.59040 D16 0.54158 -0.00000 0.00000 -0.00001 -0.00001 0.54157 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98310 D59 3.07742 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00000 0.00000 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32950 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00000 0.00000 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02835 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85476 0.00000 0.00000 0.00002 0.00002 2.85478 D74 -0.28469 0.00000 0.00000 0.00002 0.00002 -0.28466 D75 -0.29986 0.00000 0.00000 0.00003 0.00003 -0.29983 D76 2.84388 0.00000 0.00000 0.00003 0.00003 2.84390 D77 3.13309 -0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00661 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.643894D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995284 7.984994 6.707001 2 9 0 -2.013256 10.796956 2.824106 3 9 0 2.465004 9.474909 0.055339 4 8 0 1.049349 8.394186 4.508635 5 7 0 1.082629 11.161258 5.094713 6 7 0 2.109828 10.877149 5.921979 7 7 0 2.698294 12.493219 4.451689 8 7 0 -0.529510 7.361454 6.476906 9 7 0 3.814722 4.262536 11.911969 10 6 0 3.050882 11.702722 5.498306 11 6 0 1.451407 12.117204 4.223884 12 6 0 -0.144338 10.404385 5.144986 13 6 0 -0.083828 9.167762 4.205479 14 6 0 -1.387560 8.322385 4.373126 15 6 0 -1.376795 7.100106 3.447923 16 6 0 -1.519750 7.874608 5.800607 17 6 0 -2.201346 7.297037 8.062450 18 6 0 -0.888213 7.035641 7.764945 19 6 0 3.015739 4.734962 11.210632 20 6 0 0.111599 6.450096 8.664308 21 6 0 -0.089917 6.416682 10.052585 22 6 0 0.857136 5.851884 10.892020 23 6 0 2.034204 5.314803 10.349165 24 6 0 2.251424 5.349818 8.964343 25 6 0 1.294777 5.913933 8.134132 26 6 0 0.063573 9.644275 2.769433 27 6 0 1.204421 9.322826 2.034225 28 6 0 1.351658 9.799483 0.739532 29 6 0 0.395583 10.598719 0.128777 30 6 0 -0.747997 10.925731 0.851695 31 6 0 -0.893004 10.448035 2.145213 32 1 0 4.024827 11.739403 5.967471 33 1 0 0.788538 12.504022 3.463087 34 1 0 0.848973 7.941035 5.352920 35 1 0 -2.242249 8.957266 4.125857 36 1 0 -2.739491 7.104880 8.980150 37 1 0 -0.985596 6.851369 10.484965 38 1 0 0.697375 5.831391 11.965103 39 1 0 3.163179 4.933152 8.548628 40 1 0 1.454067 5.936129 7.061427 41 1 0 1.973105 8.705233 2.482056 42 1 0 0.544974 10.954413 -0.884950 43 1 0 -1.528244 11.547347 0.425290 44 1 0 -0.975344 11.056835 4.874953 45 1 0 -0.275453 10.079372 6.178278 46 1 0 -0.498779 6.482916 3.651682 47 1 0 -2.274105 6.495436 3.601928 48 1 0 -1.346561 7.413056 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893708 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621613 4.241520 4.796236 0.000000 5 N 5.414564 3.856538 5.490904 2.828654 0.000000 6 N 5.919711 5.157817 6.042342 3.047501 1.349156 7 N 7.604429 5.265457 5.337838 4.418635 2.190427 8 N 2.553779 5.229448 7.393939 2.726430 4.352926 9 N 9.344761 12.619557 13.021913 8.917801 10.076292 10 C 7.199900 5.798039 5.910355 3.991490 2.080886 11 C 6.558512 3.963120 5.038439 3.755476 1.344683 12 C 4.052312 3.005570 5.794575 2.422960 1.442509 13 C 4.016606 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985709 5.900326 2.441730 3.831674 15 C 3.744879 3.802753 5.648782 2.947189 5.025300 16 C 1.735205 4.200384 7.172679 2.922229 4.251204 17 C 1.714895 6.302782 9.520072 4.939672 5.875726 18 C 2.541705 6.310713 8.753977 4.025338 5.294816 19 C 8.183996 11.505320 12.133053 7.885009 9.079574 20 C 3.979910 7.584073 9.423500 4.682785 5.989988 21 C 4.700392 8.668156 10.762216 5.995317 6.961778 22 C 6.075004 9.888586 11.538856 6.873707 7.864418 23 C 6.759513 10.151968 11.111027 6.675652 7.918068 24 C 6.290285 9.249936 9.819997 5.528697 7.079050 25 C 4.972988 7.936206 8.906002 4.399559 6.067742 26 C 5.254928 2.375896 3.627928 2.357817 2.957472 27 C 6.423562 3.626350 2.351210 2.647475 3.572290 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848730 3.620304 2.356024 4.946770 5.044701 30 C 6.926965 2.346885 3.614200 4.797122 4.627080 31 C 5.594288 1.355584 4.073177 3.684670 3.620962 32 H 7.995276 6.872219 6.520297 4.708731 3.122896 33 H 6.727696 3.342517 4.857861 4.248758 2.133473 34 H 4.076000 4.769019 5.747059 0.978935 3.238998 35 H 2.859139 2.265271 6.244623 3.361279 4.105007 36 H 2.450967 7.214965 10.599814 6.001005 6.794073 37 H 4.426845 8.678278 11.294543 6.499062 7.204687 38 H 6.776531 10.749985 12.579436 7.892447 8.703916 39 H 7.115616 9.692772 9.656654 5.724384 7.419402 40 H 4.911230 7.321533 7.913926 3.566873 5.595346 41 H 6.561538 4.514795 2.592937 2.248799 3.694724 42 H 8.887552 4.508484 2.599922 5.991654 6.007348 43 H 7.369021 2.559813 4.514188 5.767159 5.363696 44 H 4.107646 2.313174 6.129206 3.365007 2.072307 45 H 3.473246 3.845173 6.735419 2.717106 2.046700 46 H 4.221819 4.646446 5.538024 2.604615 5.144908 47 H 3.518574 4.379055 6.626817 3.933538 5.938516 48 H 4.646177 3.474806 4.927620 3.338425 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431045 6.391810 0.000000 9 N 9.085139 11.164512 7.616794 0.000000 10 C 1.321610 1.358164 5.711696 9.852659 0.000000 11 C 2.203357 1.322124 5.622927 11.242229 2.086688 12 C 2.430738 3.595058 3.343920 9.959343 3.466979 13 C 3.268104 4.342751 2.936114 9.932267 4.233655 14 C 4.599727 5.839198 2.466887 10.018995 5.691439 15 C 5.704695 6.833708 3.156094 10.326844 6.707642 16 C 4.712093 6.398675 1.304333 8.879888 5.969633 17 C 5.998753 8.002773 2.305024 7.760159 7.319207 18 C 5.209795 7.322968 1.376178 6.856057 6.514274 19 C 8.155795 10.294398 6.471121 1.163372 9.010082 20 C 5.577821 7.807463 2.454857 5.389419 6.800958 21 C 6.465025 8.721723 3.724421 4.831549 7.651685 22 C 7.178011 9.432659 4.867732 3.509079 8.254513 23 C 7.109528 9.314016 5.075016 2.592271 8.085170 24 C 6.310897 8.461200 4.238822 3.509214 7.280929 25 C 5.494674 7.669240 2.858274 4.832110 6.598603 26 C 3.955463 4.229447 4.394130 11.252564 4.539599 27 C 4.283727 4.257603 5.156638 11.401317 4.590553 28 C 5.347331 4.780142 6.511547 12.710146 5.399594 29 C 6.047921 5.251588 7.185710 13.808741 6.091082 30 C 5.820421 5.224356 6.662943 13.694752 6.051957 31 C 4.844079 4.732867 5.331292 12.482492 5.326510 32 H 2.100660 2.150703 6.337818 9.554304 1.081679 33 H 3.230893 2.150493 6.104618 12.184559 3.146808 34 H 3.245667 4.995457 1.870688 8.083820 4.361173 35 H 5.084543 6.084250 3.317759 10.924785 6.118691 36 H 6.862821 8.894418 3.349041 7.722188 8.172625 37 H 6.827108 9.044442 4.066047 5.637504 8.043354 38 H 7.998378 10.238897 5.828091 3.490270 9.046048 39 H 6.583307 8.611367 4.881048 3.490887 7.425911 40 H 5.112929 7.166189 2.511531 5.648129 6.184396 41 H 4.070502 4.330612 4.901800 10.585479 4.386834 42 H 6.984913 5.956880 8.262009 14.806539 6.898224 43 H 6.625581 5.913559 7.425715 14.613677 6.835790 44 H 3.262949 3.967111 4.052266 10.891594 4.125074 45 H 2.528182 4.201303 2.746052 9.134567 3.763261 46 H 5.591812 6.854563 2.958828 9.579599 6.576966 47 H 6.618226 7.837107 3.472622 10.541178 7.685543 48 H 6.028581 6.809860 4.157302 11.270446 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325131 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811378 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953196 2.505704 1.501892 2.481009 17 C 7.163184 4.732704 4.781184 3.914677 4.691750 18 C 6.620817 4.331971 4.226437 3.661897 4.345059 19 C 10.283934 8.883721 8.850379 8.888764 9.227562 20 C 7.323153 5.299767 5.225424 4.916013 5.463378 21 C 8.297312 6.323706 6.461975 6.129586 6.763481 22 C 9.169048 7.399771 7.522652 7.323798 7.871663 23 C 9.172316 7.598248 7.554881 7.514456 7.902490 24 C 8.301174 6.773168 6.532755 6.569447 6.830693 25 C 7.334517 5.583028 5.284152 5.209677 5.523120 26 C 3.186987 2.502848 1.520204 2.534761 3.001301 27 C 3.558673 3.558898 2.529422 3.631763 3.688048 28 C 4.185987 4.691688 3.804271 4.784155 4.697496 29 C 4.493379 5.048924 4.347065 5.135737 5.137932 30 C 4.198647 4.366756 3.844404 4.425712 4.665961 31 C 3.550107 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157422 6.596353 7.553059 33 H 1.080664 2.847370 3.527435 4.801006 5.821614 34 H 4.367842 2.664207 1.921353 2.471336 3.047985 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081404 5.685951 5.839992 4.953252 5.697587 37 H 8.536342 6.468927 6.753577 6.299209 7.052295 38 H 10.000324 8.254378 8.482536 8.257731 8.857436 39 H 8.558282 7.242847 6.880256 7.044923 7.164094 40 H 6.801275 5.117905 4.578756 4.582141 4.735613 41 H 3.866224 3.802878 2.723067 3.875150 3.838119 42 H 5.317319 6.094080 5.431388 6.189477 6.109228 43 H 4.861313 5.049464 4.694528 5.099567 5.379331 44 H 2.727159 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989645 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032127 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760450 2.481929 3.717060 1.403020 26 C 3.850539 6.217348 5.715419 10.201494 6.704822 27 C 4.868683 7.214053 6.515480 10.418053 7.307861 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977099 8.523773 12.808449 9.494578 30 C 5.864869 8.202111 7.933819 12.641159 9.044730 31 C 4.514115 6.830391 6.574636 11.406108 7.713063 32 H 6.760682 7.930244 7.035215 8.807451 7.110770 33 H 5.676589 7.563480 7.156861 11.195676 8.010054 34 H 2.411573 4.130464 3.107317 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611673 2.942314 37 H 4.824474 2.746861 2.727994 4.584370 2.163250 38 H 6.862317 5.077539 4.648187 2.673236 3.408985 39 H 6.175241 5.882384 4.631241 2.673440 3.409786 40 H 3.767088 4.026929 2.681443 4.593204 2.153046 41 H 4.889044 7.109842 6.235671 9.645630 6.838939 42 H 7.644930 10.048613 9.603722 13.823507 10.567167 43 H 6.510232 8.766095 8.639194 13.541786 9.826112 44 H 3.358538 5.079300 4.952741 9.799778 6.063225 45 H 2.559667 3.873054 3.486730 8.044827 4.416084 46 H 2.756278 4.797541 4.168464 8.517330 5.049758 47 H 2.702842 4.532562 4.420772 9.432608 5.596547 48 H 3.435154 5.726781 5.396695 10.188782 6.502493 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967761 8.999355 8.948746 7.848947 6.649159 27 C 8.626417 9.519904 9.267741 8.056522 6.988389 28 C 10.012714 10.904178 10.626536 9.394499 8.353493 29 C 10.779939 11.772547 11.621582 10.443291 9.318877 30 C 10.267471 11.363472 11.376515 10.290888 9.073309 31 C 8.911974 10.034651 10.110561 9.076330 7.823785 32 H 7.870872 8.303513 8.027285 7.276880 6.788497 33 H 9.013815 9.972196 10.032678 9.142564 8.093467 34 H 5.029117 5.919987 5.767524 4.660863 3.470306 35 H 6.798029 8.064152 8.383623 7.524475 6.151316 36 H 2.940063 4.261569 5.278895 5.290531 4.290619 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173520 8.950669 8.566805 7.304540 6.340145 42 H 11.858488 12.838624 12.658133 11.460018 10.359173 43 H 11.003514 12.152398 12.248222 11.207617 9.956457 44 H 7.008770 8.164226 8.485004 7.726912 6.498087 45 H 5.334788 6.432245 6.740321 6.042842 4.862290 46 H 6.414290 7.393186 7.255120 6.088669 4.861372 47 H 6.810863 7.960168 8.092010 7.109736 5.797925 48 H 7.817832 8.910150 8.888498 7.764005 6.487890 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505319 5.409709 6.183888 6.968709 7.043654 33 H 3.030656 3.512066 3.879354 3.860338 3.416329 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062527 4.102169 36 H 7.271775 8.289729 9.586771 10.019102 9.199823 37 H 8.272274 9.072997 10.446416 11.099591 10.462159 38 H 9.974976 10.538954 11.924231 12.763899 12.310534 39 H 8.074734 8.095889 9.377887 10.519131 10.509571 40 H 5.839951 6.066696 7.409612 8.421506 8.264743 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978429 4.908929 4.961401 4.031809 45 H 3.453184 4.464926 5.683818 6.108721 5.414066 46 H 3.329984 3.685396 4.785849 5.490954 5.257437 47 H 4.009112 4.748892 5.679454 6.002245 5.433259 48 H 2.665062 3.207688 3.966854 4.283288 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989120 4.939228 0.000000 35 H 2.822376 7.099864 4.712156 3.477652 0.000000 36 H 7.829595 8.735618 8.487385 5.170399 5.219458 37 H 9.082733 8.330964 9.187318 5.557959 6.815587 38 H 10.966902 9.052521 10.808172 6.942229 8.936792 39 H 9.373914 7.330065 9.424421 4.961397 8.060586 40 H 7.073556 6.440771 7.518523 2.702736 5.604247 41 H 3.371261 5.056072 4.098343 3.176402 4.531535 42 H 3.392062 7.725364 4.622340 6.934254 6.071688 43 H 2.137792 7.847881 3.938390 6.552724 4.573022 44 H 2.798017 5.163449 2.683095 3.642087 2.564056 45 H 4.096693 4.614385 3.792528 2.553045 3.056115 46 H 4.259933 7.311398 6.160070 2.614719 3.063811 47 H 4.433114 8.530623 6.745529 3.861262 2.517166 48 H 3.079325 7.764581 5.621796 3.716571 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324840 0.000000 38 H 4.726919 2.462429 0.000000 39 H 6.304293 4.963999 4.308053 0.000000 40 H 4.757457 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731396 9.990727 7.242111 5.376613 42 H 11.087236 12.184112 13.834466 11.493606 9.442167 43 H 9.715363 11.115023 13.068773 11.478051 9.187941 44 H 5.965132 7.011296 8.965125 8.253651 6.074893 45 H 4.771747 5.428799 7.244244 6.627694 4.575767 46 H 5.813794 6.860504 8.424265 6.308073 3.967234 47 H 5.432613 7.011644 8.900188 7.514960 5.116661 48 H 6.732036 8.111480 9.907129 8.017536 5.634209 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958048 4.510633 0.000000 45 H 4.539420 7.164355 6.068057 1.773115 0.000000 46 H 3.523765 6.454822 6.092444 4.758596 4.400916 47 H 4.916920 6.925443 6.014079 4.910574 4.845285 48 H 3.563210 5.188126 4.585722 4.419878 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432611775 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888525503 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2725 2708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2344 1313. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000208 -0.000003028 -0.000001894 2 9 -0.000000491 -0.000001640 -0.000000917 3 9 0.000002088 0.000002596 0.000001295 4 8 0.000000636 0.000000701 0.000000321 5 7 -0.000002141 0.000000748 0.000000617 6 7 -0.000002103 0.000001400 0.000001488 7 7 -0.000003028 0.000002037 0.000001921 8 7 0.000000532 -0.000000931 -0.000000492 9 7 0.000000139 0.000002058 0.000001260 10 6 -0.000002691 0.000002380 0.000001798 11 6 -0.000002199 0.000001321 0.000001069 12 6 -0.000001552 -0.000000469 0.000000002 13 6 0.000000220 -0.000000194 -0.000000129 14 6 0.000000748 -0.000001364 -0.000000964 15 6 0.000002328 -0.000001151 -0.000001124 16 6 0.000000276 -0.000001542 -0.000001124 17 6 -0.000000322 -0.000002521 -0.000001560 18 6 0.000000010 -0.000001388 -0.000000884 19 6 0.000000234 0.000001399 0.000001007 20 6 0.000000026 -0.000000656 -0.000000375 21 6 -0.000000684 -0.000000980 -0.000000611 22 6 -0.000000693 -0.000000298 -0.000000077 23 6 0.000000005 0.000000802 0.000000435 24 6 0.000000822 0.000001134 0.000000479 25 6 0.000000733 0.000000434 0.000000160 26 6 0.000000456 0.000000175 0.000000012 27 6 0.000001204 0.000001243 0.000000542 28 6 0.000001490 0.000001514 0.000000755 29 6 0.000001101 0.000000822 0.000000327 30 6 0.000000461 -0.000000266 -0.000000276 31 6 0.000000109 -0.000000582 -0.000000342 32 1 -0.000003053 0.000003065 0.000002452 33 1 -0.000002315 0.000000633 0.000000847 34 1 0.000000522 0.000000448 0.000000230 35 1 0.000000338 -0.000001991 -0.000001340 36 1 -0.000000663 -0.000003132 -0.000001874 37 1 -0.000001274 -0.000001824 -0.000000953 38 1 -0.000001202 -0.000000609 -0.000000173 39 1 0.000001406 0.000001945 0.000001023 40 1 0.000001337 0.000000714 0.000000234 41 1 0.000001448 0.000001825 0.000000909 42 1 0.000001353 0.000001083 0.000000460 43 1 0.000000137 -0.000000872 -0.000000578 44 1 -0.000001851 -0.000001001 -0.000000392 45 1 -0.000001731 -0.000000622 -0.000000056 46 1 0.000002715 -0.000000456 -0.000000740 47 1 0.000002727 -0.000001963 -0.000001698 48 1 0.000002600 -0.000000998 -0.000001070 ------------------------------------------------------------------- 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 0.000000200 RMS 0.000000040 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= -3.05D-11 DEPred=-7.64D-12 R= 3.99D+00 Trust test= 3.99D+00 RLast= 5.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-2.48783220D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278075D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 -0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 -0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 -0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08159 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00001 0.00001 2.59041 D16 0.54157 0.00000 0.00000 0.00001 0.00001 0.54158 D17 1.48099 0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94595 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00380 D38 3.11689 -0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98310 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07742 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32950 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02835 D73 2.85478 -0.00000 0.00000 -0.00002 -0.00002 2.85476 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28469 D75 -0.29983 -0.00000 0.00000 -0.00002 -0.00002 -0.29986 D76 2.84390 -0.00000 0.00000 -0.00002 -0.00002 2.84388 D77 3.13310 0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.502367D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995280 7.984999 6.707002 2 9 0 -2.013257 10.796949 2.824105 3 9 0 2.465013 9.474918 0.055345 4 8 0 1.049352 8.394186 4.508637 5 7 0 1.082622 11.161264 5.094712 6 7 0 2.109824 10.877158 5.921975 7 7 0 2.698276 12.493238 4.451690 8 7 0 -0.529508 7.361450 6.476905 9 7 0 3.814716 4.262520 11.911965 10 6 0 3.050872 11.702739 5.498303 11 6 0 1.451391 12.117216 4.223886 12 6 0 -0.144341 10.404384 5.144986 13 6 0 -0.083826 9.167760 4.205480 14 6 0 -1.387557 8.322381 4.373125 15 6 0 -1.376786 7.100101 3.447924 16 6 0 -1.519748 7.874606 5.800606 17 6 0 -2.201342 7.297043 8.062452 18 6 0 -0.888211 7.035642 7.764945 19 6 0 3.015734 4.734949 11.210630 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089903 6.416709 10.052587 22 6 0 0.857149 5.851907 10.892022 23 6 0 2.034201 5.314794 10.349163 24 6 0 2.251407 5.349781 8.964338 25 6 0 1.294761 5.913901 8.134128 26 6 0 0.063577 9.644275 2.769434 27 6 0 1.204426 9.322830 2.034228 28 6 0 1.351664 9.799488 0.739535 29 6 0 0.395587 10.598722 0.128780 30 6 0 -0.747994 10.925729 0.851696 31 6 0 -0.893003 10.448031 2.145213 32 1 0 4.024818 11.739424 5.967466 33 1 0 0.788518 12.504032 3.463092 34 1 0 0.848975 7.941034 5.352921 35 1 0 -2.242247 8.957259 4.125853 36 1 0 -2.739486 7.104888 8.980153 37 1 0 -0.985568 6.851422 10.484969 38 1 0 0.697400 5.831436 11.965107 39 1 0 3.163149 4.933090 8.548621 40 1 0 1.454040 5.936076 7.061421 41 1 0 1.973111 8.705239 2.482060 42 1 0 0.544979 10.954417 -0.884947 43 1 0 -1.528243 11.547343 0.425289 44 1 0 -0.975350 11.056830 4.874951 45 1 0 -0.275456 10.079372 6.178278 46 1 0 -0.498770 6.482912 3.651686 47 1 0 -2.274096 6.495429 3.601926 48 1 0 -1.346549 7.413049 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893702 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621611 4.241520 4.796238 0.000000 5 N 5.414556 3.856534 5.490901 2.828658 0.000000 6 N 5.919708 5.157813 6.042333 3.047503 1.349157 7 N 7.604422 5.265452 5.337839 4.418645 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352931 9 N 9.344760 12.619558 13.021914 8.917801 10.076306 10 C 7.199895 5.798034 5.910348 3.991496 2.080886 11 C 6.558503 3.963115 5.038443 3.755485 1.344683 12 C 4.052304 3.005568 5.794574 2.422961 1.442510 13 C 4.016603 2.878394 4.880015 1.405139 2.474953 14 C 2.854047 2.985708 5.900327 2.441730 3.831675 15 C 3.744884 3.802753 5.648785 2.947188 5.025300 16 C 1.735204 4.200381 7.172681 2.922229 4.251204 17 C 1.714895 6.302777 9.520072 4.939669 5.875721 18 C 2.541705 6.310710 8.753977 4.025336 5.294817 19 C 8.183995 11.505320 12.133054 7.885009 9.079586 20 C 3.979910 7.584071 9.423501 4.682784 5.989993 21 C 4.700393 8.668146 10.762207 5.995306 6.961762 22 C 6.075005 9.888577 11.538848 6.873698 7.864408 23 C 6.759512 10.151967 11.111027 6.675651 7.918078 24 C 6.290283 9.249943 9.820007 5.528707 7.079081 25 C 4.972986 7.936214 8.906013 4.399571 6.067773 26 C 5.254925 2.375896 3.627928 2.357818 2.957470 27 C 6.423561 3.626350 2.351210 2.647476 3.572287 28 C 7.602562 4.082040 1.346480 4.033906 4.571037 29 C 7.848728 3.620304 2.356024 4.946771 5.044696 30 C 6.926961 2.346885 3.614200 4.797123 4.627075 31 C 5.594284 1.355584 4.073177 3.684670 3.620958 32 H 7.995273 6.872214 6.520288 4.708736 3.122896 33 H 6.727684 3.342511 4.857871 4.248768 2.133473 34 H 4.075998 4.769018 5.747060 0.978935 3.239003 35 H 2.859139 2.265269 6.244622 3.361279 4.105007 36 H 2.450968 7.214960 10.599814 6.001003 6.794067 37 H 4.426847 8.678258 11.294526 6.499043 7.204653 38 H 6.776532 10.749972 12.579422 7.892433 8.703895 39 H 7.115613 9.692786 9.656673 5.724403 7.419449 40 H 4.911226 7.321549 7.913948 3.566900 5.595398 41 H 6.561539 4.514795 2.592937 2.248800 3.694723 42 H 8.887551 4.508484 2.599922 5.991654 6.007343 43 H 7.369016 2.559814 4.514188 5.767159 5.363691 44 H 4.107635 2.313171 6.129205 3.365007 2.072306 45 H 3.473238 3.845172 6.735418 2.717107 2.046701 46 H 4.221822 4.646447 5.538031 2.604614 5.144910 47 H 3.518583 4.379054 6.626820 3.933537 5.938517 48 H 4.646182 3.474807 4.927622 3.338422 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431053 6.391818 0.000000 9 N 9.085157 11.164536 7.616793 0.000000 10 C 1.321610 1.358164 5.711705 9.852684 0.000000 11 C 2.203357 1.322123 5.622932 11.242247 2.086688 12 C 2.430739 3.595059 3.343921 9.959350 3.466979 13 C 3.268103 4.342755 2.936114 9.932268 4.233656 14 C 4.599728 5.839200 2.466886 10.018993 5.691441 15 C 5.704695 6.833711 3.156091 10.326837 6.707644 16 C 4.712096 6.398677 1.304333 8.879887 5.969636 17 C 5.998752 8.002769 2.305024 7.760158 7.319206 18 C 5.209799 7.322971 1.376178 6.856056 6.514280 19 C 8.155813 10.294421 6.471120 1.163372 9.010106 20 C 5.577830 7.807473 2.454856 5.389419 6.800969 21 C 6.465011 8.721708 3.724418 4.831549 7.651672 22 C 7.178002 9.432651 4.867730 3.509080 8.254506 23 C 7.109544 9.314035 5.075015 2.592271 8.085191 24 C 6.310936 8.461244 4.238823 3.509214 7.280976 25 C 5.494713 7.669282 2.858276 4.832110 6.598647 26 C 3.955458 4.229447 4.394130 11.252565 4.539597 27 C 4.283720 4.257605 5.156639 11.401318 4.590549 28 C 5.347323 4.780141 6.511548 12.710147 5.399587 29 C 6.047913 5.251583 7.185710 13.808742 6.091073 30 C 5.820414 5.224350 6.662943 13.694753 6.051949 31 C 4.844074 4.732863 5.331291 12.482492 5.326504 32 H 2.100660 2.150703 6.337828 9.554335 1.081679 33 H 3.230893 2.150493 6.104622 12.184574 3.146808 34 H 3.245673 4.995468 1.870688 8.083820 4.361183 35 H 5.084544 6.084249 3.317759 10.924785 6.118691 36 H 6.862819 8.894411 3.349041 7.722185 8.172623 37 H 6.827073 9.044405 4.066041 5.637506 8.043318 38 H 7.998356 10.238874 5.828088 3.490270 9.046026 39 H 6.583366 8.611433 4.881050 3.490887 7.425981 40 H 5.112991 7.166254 2.511535 5.648130 6.184465 41 H 4.070496 4.330618 4.901802 10.585479 4.386832 42 H 6.984904 5.956874 8.262009 14.806540 6.898214 43 H 6.625574 5.913551 7.425714 14.613678 6.835781 44 H 3.262950 3.967109 4.052267 10.891600 4.125073 45 H 2.528185 4.201303 2.746055 9.134574 3.763263 46 H 5.591813 6.854570 2.958824 9.579589 6.576971 47 H 6.618228 7.837111 3.472620 10.541171 7.685545 48 H 6.028579 6.809862 4.157299 11.270437 6.879823 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953195 2.505703 1.501892 2.481010 17 C 7.163178 4.732698 4.781181 3.914677 4.691753 18 C 6.620818 4.331969 4.226436 3.661896 4.345058 19 C 10.283950 8.883727 8.850380 8.888763 9.227555 20 C 7.323159 5.299768 5.225423 4.916012 5.463375 21 C 8.297296 6.323691 6.461964 6.129582 6.763480 22 C 9.169038 7.399760 7.522644 7.323794 7.871661 23 C 9.172330 7.598252 7.554881 7.514455 7.902484 24 C 8.301210 6.773187 6.532764 6.569447 6.830683 25 C 7.334552 5.583048 5.284163 5.209678 5.523110 26 C 3.186989 2.502847 1.520204 2.534762 3.001302 27 C 3.558678 3.558897 2.529422 3.631764 3.688051 28 C 4.185990 4.691687 3.804271 4.784156 4.697499 29 C 4.493378 5.048922 4.347064 5.135737 5.137934 30 C 4.198643 4.366754 3.844404 4.425712 4.665963 31 C 3.550105 3.092092 2.557060 3.118744 3.624878 32 H 3.131345 4.454289 5.157422 6.596355 7.553061 33 H 1.080664 2.847369 3.527439 4.801007 5.821618 34 H 4.367851 2.664209 1.921353 2.471336 3.047982 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081396 5.685944 5.839990 4.953252 5.697590 37 H 8.536306 6.468897 6.753558 6.299202 7.052297 38 H 10.000302 8.254359 8.482523 8.257726 8.857436 39 H 8.558336 7.242878 6.880273 7.044926 7.164081 40 H 6.801331 5.117941 4.578779 4.582145 4.735598 41 H 3.866231 3.802877 2.723067 3.875151 3.838121 42 H 5.317317 6.094078 5.431388 6.189477 6.109231 43 H 4.861308 5.049463 4.694528 5.099567 5.379333 44 H 2.727156 1.090495 2.193534 2.810508 4.225312 45 H 3.309752 1.091109 2.181672 2.753609 4.188534 46 H 5.989651 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590448 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032129 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942894 3.760036 2.451131 2.424764 25 C 4.148633 3.760447 2.481928 3.717060 1.403020 26 C 3.850539 6.217346 5.715417 10.201495 6.704822 27 C 4.868684 7.214052 6.515480 10.418053 7.307862 28 C 6.128998 8.515350 7.874787 11.750000 8.692423 29 C 6.577152 8.977097 8.523772 12.808450 9.494577 30 C 5.864867 8.202109 7.933817 12.641160 9.044729 31 C 4.514114 6.830387 6.574634 11.406108 7.713062 32 H 6.760686 7.930245 7.035222 8.807479 7.110783 33 H 5.676587 7.563471 7.156860 11.195690 8.010057 34 H 2.411572 4.130462 3.107315 7.020439 3.705658 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611670 2.942312 37 H 4.824470 2.746866 2.727993 4.584371 2.163249 38 H 6.862315 5.077542 4.648186 2.673236 3.408985 39 H 6.175243 5.882381 4.631240 2.673440 3.409785 40 H 3.767090 4.026924 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645631 6.838939 42 H 7.644929 10.048612 9.603721 13.823508 10.567166 43 H 6.510230 8.766091 8.639192 13.541787 9.826111 44 H 3.358535 5.079293 4.952738 9.799783 6.063225 45 H 2.559666 3.873048 3.486728 8.044834 4.416085 46 H 2.756277 4.797543 4.168462 8.517320 5.049753 47 H 2.702844 4.532568 4.420773 9.432601 5.596545 48 H 3.435154 5.726783 5.396694 10.188774 6.502490 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967751 8.999347 8.948746 7.848956 6.649169 27 C 8.626408 9.519896 9.267741 8.056532 6.988400 28 C 10.012704 10.904170 10.626537 9.394509 8.353504 29 C 10.779929 11.772539 11.621582 10.443301 9.318887 30 C 10.267461 11.363464 11.376515 10.290897 9.073318 31 C 8.911963 10.034643 10.110560 9.076339 7.823794 32 H 7.870860 8.303508 8.027310 7.276934 6.788546 33 H 9.013798 9.972185 10.032688 9.142595 8.093496 34 H 5.029107 5.919979 5.767523 4.660873 3.470317 35 H 6.798026 8.064149 8.383623 7.524477 6.151319 36 H 2.940067 4.261571 5.278892 5.290525 4.290613 37 H 1.085425 2.135493 3.390970 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159207 1.085231 2.150504 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173511 8.950661 8.566805 7.304551 6.340158 42 H 11.858478 12.838615 12.658133 11.460028 10.359183 43 H 11.003503 12.152390 12.248222 11.207625 9.956466 44 H 7.008755 8.164216 8.485009 7.726930 6.498104 45 H 5.334772 6.432234 6.740326 6.042863 4.862312 46 H 6.414288 7.393183 7.255111 6.088656 4.861359 47 H 6.810869 7.960171 8.092004 7.109722 5.797911 48 H 7.817831 8.910147 8.888491 7.763995 6.487881 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505315 5.409704 6.183879 6.968699 7.043645 33 H 3.030662 3.512076 3.879362 3.860342 3.416329 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062525 4.102167 36 H 7.271773 8.289728 9.586770 10.019100 9.199820 37 H 8.272256 9.072980 10.446398 11.099572 10.462140 38 H 9.974963 10.538941 11.924217 12.763885 12.310520 39 H 8.074751 8.095908 9.377906 10.519149 10.509587 40 H 5.839972 6.066719 7.409633 8.421526 8.264761 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740052 3.978428 4.908927 4.961398 4.031806 45 H 3.453183 4.464926 5.683817 6.108720 5.414065 46 H 3.329987 3.685401 4.785855 5.490959 5.257441 47 H 4.009112 4.748893 5.679456 6.002246 5.433259 48 H 2.665062 3.207689 3.966855 4.283291 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360996 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989129 4.939237 0.000000 35 H 2.822374 7.099865 4.712153 3.477652 0.000000 36 H 7.829592 8.735618 8.487374 5.170396 5.219459 37 H 9.082714 8.330929 9.187281 5.557942 6.815581 38 H 10.966889 9.052499 10.808149 6.942217 8.936789 39 H 9.373930 7.330144 9.424470 4.961413 8.060590 40 H 7.073573 6.440845 7.518572 2.702763 5.604252 41 H 3.371261 5.056069 4.098355 3.176403 4.531536 42 H 3.392062 7.725352 4.622344 6.934255 6.071687 43 H 2.137792 7.847872 3.938385 6.552724 4.573020 44 H 2.798015 5.163449 2.683089 3.642088 2.564054 45 H 4.096692 4.614388 3.792526 2.553047 3.056117 46 H 4.259935 7.311402 6.160078 2.614715 3.063811 47 H 4.433113 8.530626 6.745531 3.861260 2.517165 48 H 3.079327 7.764580 5.621800 3.716567 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726924 2.462430 0.000000 39 H 6.304286 4.964000 4.308053 0.000000 40 H 4.757448 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731379 9.990714 7.242131 5.376638 42 H 11.087235 12.184093 13.834451 11.493623 9.442186 43 H 9.715360 11.115004 13.068759 11.478066 9.187957 44 H 5.965124 7.011267 8.965107 8.253679 6.074924 45 H 4.771740 5.428766 7.244225 6.627725 4.575806 46 H 5.813796 6.860505 8.424264 6.308056 3.967214 47 H 5.432620 7.011656 8.900196 7.514940 5.116637 48 H 6.732040 8.111481 9.907127 8.017523 5.634196 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958046 4.510630 0.000000 45 H 4.539420 7.164354 6.068055 1.773115 0.000000 46 H 3.523770 6.454828 6.092447 4.758595 4.400916 47 H 4.916923 6.925444 6.014079 4.910571 4.845286 48 H 3.563210 5.188128 4.585725 4.419877 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737404 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431560443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887474124 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000012 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 505. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1358 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 505. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2198 1152. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000236 -0.000003002 -0.000001846 2 9 -0.000000541 -0.000001613 -0.000000978 3 9 0.000002135 0.000002574 0.000001275 4 8 0.000000624 0.000000812 0.000000420 5 7 -0.000002032 0.000000646 0.000000918 6 7 -0.000002369 0.000001487 0.000001139 7 7 -0.000002665 0.000002260 0.000001777 8 7 0.000000350 -0.000000840 -0.000000769 9 7 0.000000139 0.000002056 0.000001270 10 6 -0.000002772 0.000002267 0.000002013 11 6 -0.000002548 0.000000943 0.000001160 12 6 -0.000001314 -0.000000286 0.000000000 13 6 0.000000024 -0.000000153 -0.000000138 14 6 0.000000775 -0.000001255 -0.000000958 15 6 0.000002267 -0.000001201 -0.000001128 16 6 0.000000464 -0.000001730 -0.000001059 17 6 -0.000000382 -0.000002551 -0.000001546 18 6 0.000000040 -0.000001351 -0.000000853 19 6 0.000000105 0.000001485 0.000000889 20 6 0.000000049 -0.000000631 -0.000000457 21 6 -0.000000680 -0.000001053 -0.000000484 22 6 -0.000000662 -0.000000335 -0.000000099 23 6 0.000000140 0.000000734 0.000000451 24 6 0.000000809 0.000001140 0.000000634 25 6 0.000000805 0.000000456 0.000000146 26 6 0.000000544 0.000000123 0.000000012 27 6 0.000001142 0.000001211 0.000000622 28 6 0.000001416 0.000001575 0.000000711 29 6 0.000001126 0.000000794 0.000000330 30 6 0.000000426 -0.000000272 -0.000000210 31 6 0.000000184 -0.000000558 -0.000000443 32 1 -0.000002982 0.000003081 0.000002452 33 1 -0.000002324 0.000000712 0.000000778 34 1 0.000000585 0.000000452 0.000000164 35 1 0.000000362 -0.000002026 -0.000001318 36 1 -0.000000720 -0.000003110 -0.000001854 37 1 -0.000001296 -0.000001861 -0.000000943 38 1 -0.000001224 -0.000000629 -0.000000191 39 1 0.000001394 0.000001995 0.000001021 40 1 0.000001353 0.000000736 0.000000248 41 1 0.000001459 0.000001816 0.000000916 42 1 0.000001355 0.000001081 0.000000462 43 1 0.000000144 -0.000000874 -0.000000573 44 1 -0.000001841 -0.000001068 -0.000000297 45 1 -0.000001692 -0.000000629 -0.000000161 46 1 0.000002722 -0.000000452 -0.000000741 47 1 0.000002742 -0.000001959 -0.000001697 48 1 0.000002599 -0.000001000 -0.000001063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003110 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 0.000000167 RMS 0.000000038 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= 2.09D-11 DEPred=-7.50D-12 R=-2.79D+00 Trust test=-2.79D+00 RLast= 5.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-2.53798856D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278083D-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 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 -0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 -0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00001 -0.00001 2.59040 D16 0.54158 -0.00000 0.00000 -0.00001 -0.00001 0.54157 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00380 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98310 D59 3.07742 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32950 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02835 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85476 0.00000 0.00000 0.00002 0.00002 2.85478 D74 -0.28469 0.00000 0.00000 0.00002 0.00002 -0.28466 D75 -0.29986 0.00000 0.00000 0.00002 0.00002 -0.29983 D76 2.84388 0.00000 0.00000 0.00002 0.00002 2.84390 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.890278D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995284 7.984994 6.707001 2 9 0 -2.013257 10.796956 2.824106 3 9 0 2.465004 9.474909 0.055339 4 8 0 1.049349 8.394186 4.508635 5 7 0 1.082629 11.161258 5.094714 6 7 0 2.109828 10.877149 5.921980 7 7 0 2.698295 12.493218 4.451689 8 7 0 -0.529510 7.361453 6.476906 9 7 0 3.814723 4.262537 11.911969 10 6 0 3.050882 11.702721 5.498306 11 6 0 1.451407 12.117204 4.223884 12 6 0 -0.144338 10.404385 5.144986 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387560 8.322385 4.373126 15 6 0 -1.376795 7.100106 3.447923 16 6 0 -1.519750 7.874608 5.800606 17 6 0 -2.201346 7.297037 8.062450 18 6 0 -0.888213 7.035641 7.764945 19 6 0 3.015739 4.734963 11.210632 20 6 0 0.111599 6.450096 8.664308 21 6 0 -0.089918 6.416682 10.052584 22 6 0 0.857136 5.851884 10.892020 23 6 0 2.034204 5.314803 10.349165 24 6 0 2.251425 5.349819 8.964343 25 6 0 1.294777 5.913934 8.134132 26 6 0 0.063573 9.644275 2.769433 27 6 0 1.204420 9.322827 2.034225 28 6 0 1.351657 9.799483 0.739532 29 6 0 0.395583 10.598719 0.128777 30 6 0 -0.747997 10.925732 0.851695 31 6 0 -0.893004 10.448035 2.145213 32 1 0 4.024827 11.739401 5.967471 33 1 0 0.788539 12.504021 3.463087 34 1 0 0.848973 7.941035 5.352920 35 1 0 -2.242250 8.957266 4.125857 36 1 0 -2.739491 7.104879 8.980150 37 1 0 -0.985597 6.851368 10.484965 38 1 0 0.697375 5.831391 11.965103 39 1 0 3.163180 4.933154 8.548628 40 1 0 1.454067 5.936131 7.061427 41 1 0 1.973104 8.705233 2.482056 42 1 0 0.544974 10.954414 -0.884950 43 1 0 -1.528243 11.547348 0.425290 44 1 0 -0.975344 11.056835 4.874954 45 1 0 -0.275454 10.079371 6.178278 46 1 0 -0.498779 6.482916 3.651681 47 1 0 -2.274106 6.495436 3.601928 48 1 0 -1.346561 7.413056 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893709 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621613 4.241520 4.796236 0.000000 5 N 5.414564 3.856538 5.490904 2.828654 0.000000 6 N 5.919711 5.157817 6.042342 3.047501 1.349156 7 N 7.604430 5.265458 5.337837 4.418634 2.190427 8 N 2.553779 5.229449 7.393939 2.726430 4.352926 9 N 9.344761 12.619557 13.021913 8.917801 10.076291 10 C 7.199900 5.798039 5.910355 3.991490 2.080886 11 C 6.558513 3.963121 5.038439 3.755475 1.344683 12 C 4.052312 3.005570 5.794575 2.422959 1.442509 13 C 4.016606 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744879 3.802753 5.648782 2.947189 5.025300 16 C 1.735205 4.200384 7.172679 2.922229 4.251204 17 C 1.714895 6.302782 9.520072 4.939672 5.875726 18 C 2.541705 6.310713 8.753977 4.025338 5.294816 19 C 8.183996 11.505320 12.133052 7.885009 9.079573 20 C 3.979910 7.584073 9.423500 4.682785 5.989987 21 C 4.700392 8.668157 10.762216 5.995317 6.961778 22 C 6.075004 9.888586 11.538856 6.873707 7.864417 23 C 6.759513 10.151968 11.111026 6.675652 7.918067 24 C 6.290285 9.249936 9.819996 5.528697 7.079049 25 C 4.972988 7.936206 8.906001 4.399558 6.067741 26 C 5.254928 2.375896 3.627928 2.357817 2.957472 27 C 6.423562 3.626350 2.351210 2.647475 3.572290 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848730 3.620304 2.356024 4.946770 5.044701 30 C 6.926965 2.346885 3.614200 4.797122 4.627080 31 C 5.594288 1.355584 4.073177 3.684670 3.620962 32 H 7.995275 6.872219 6.520297 4.708730 3.122896 33 H 6.727696 3.342518 4.857860 4.248757 2.133473 34 H 4.076000 4.769019 5.747059 0.978935 3.238997 35 H 2.859139 2.265272 6.244623 3.361279 4.105007 36 H 2.450967 7.214966 10.599814 6.001005 6.794073 37 H 4.426845 8.678278 11.294543 6.499062 7.204687 38 H 6.776531 10.749986 12.579436 7.892447 8.703916 39 H 7.115616 9.692772 9.656653 5.724384 7.419400 40 H 4.911231 7.321533 7.913925 3.566873 5.595345 41 H 6.561538 4.514795 2.592937 2.248799 3.694724 42 H 8.887553 4.508484 2.599922 5.991654 6.007348 43 H 7.369021 2.559813 4.514188 5.767159 5.363697 44 H 4.107646 2.313174 6.129207 3.365007 2.072307 45 H 3.473246 3.845174 6.735419 2.717105 2.046700 46 H 4.221819 4.646447 5.538024 2.604615 5.144908 47 H 3.518574 4.379055 6.626818 3.933538 5.938516 48 H 4.646177 3.474806 4.927620 3.338425 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431045 6.391810 0.000000 9 N 9.085137 11.164510 7.616794 0.000000 10 C 1.321610 1.358164 5.711696 9.852657 0.000000 11 C 2.203357 1.322124 5.622926 11.242228 2.086688 12 C 2.430738 3.595059 3.343920 9.959343 3.466979 13 C 3.268104 4.342751 2.936114 9.932267 4.233655 14 C 4.599727 5.839198 2.466887 10.018995 5.691439 15 C 5.704695 6.833707 3.156094 10.326845 6.707642 16 C 4.712093 6.398675 1.304333 8.879888 5.969633 17 C 5.998752 8.002773 2.305024 7.760159 7.319206 18 C 5.209794 7.322967 1.376178 6.856057 6.514273 19 C 8.155793 10.294397 6.471121 1.163372 9.010081 20 C 5.577820 7.807462 2.454857 5.389419 6.800957 21 C 6.465024 8.721722 3.724421 4.831549 7.651685 22 C 7.178010 9.432658 4.867732 3.509080 8.254512 23 C 7.109527 9.314015 5.075016 2.592271 8.085169 24 C 6.310895 8.461198 4.238822 3.509214 7.280927 25 C 5.494672 7.669238 2.858274 4.832110 6.598601 26 C 3.955463 4.229447 4.394130 11.252564 4.539599 27 C 4.283727 4.257602 5.156638 11.401317 4.590553 28 C 5.347331 4.780141 6.511547 12.710146 5.399594 29 C 6.047921 5.251588 7.185710 13.808741 6.091082 30 C 5.820421 5.224356 6.662943 13.694752 6.051957 31 C 4.844079 4.732867 5.331292 12.482491 5.326510 32 H 2.100660 2.150703 6.337818 9.554302 1.081679 33 H 3.230893 2.150493 6.104618 12.184558 3.146808 34 H 3.245666 4.995456 1.870688 8.083820 4.361172 35 H 5.084543 6.084250 3.317759 10.924785 6.118691 36 H 6.862821 8.894417 3.349041 7.722188 8.172625 37 H 6.827107 9.044443 4.066047 5.637504 8.043354 38 H 7.998377 10.238897 5.828091 3.490270 9.046047 39 H 6.583305 8.611364 4.881048 3.490887 7.425908 40 H 5.112927 7.166186 2.511531 5.648129 6.184394 41 H 4.070502 4.330611 4.901800 10.585479 4.386834 42 H 6.984914 5.956880 8.262009 14.806539 6.898224 43 H 6.625581 5.913560 7.425715 14.613677 6.835790 44 H 3.262949 3.967112 4.052266 10.891593 4.125074 45 H 2.528182 4.201303 2.746052 9.134567 3.763261 46 H 5.591812 6.854562 2.958828 9.579600 6.576966 47 H 6.618226 7.837107 3.472622 10.541179 7.685542 48 H 6.028581 6.809860 4.157302 11.270446 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325131 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811378 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953196 2.505704 1.501892 2.481009 17 C 7.163184 4.732704 4.781184 3.914677 4.691750 18 C 6.620817 4.331971 4.226437 3.661897 4.345059 19 C 10.283932 8.883721 8.850379 8.888764 9.227563 20 C 7.323152 5.299767 5.225424 4.916013 5.463378 21 C 8.297312 6.323706 6.461975 6.129586 6.763481 22 C 9.169047 7.399771 7.522652 7.323798 7.871663 23 C 9.172315 7.598247 7.554881 7.514456 7.902490 24 C 8.301173 6.773167 6.532754 6.569447 6.830693 25 C 7.334516 5.583027 5.284152 5.209677 5.523120 26 C 3.186987 2.502848 1.520204 2.534762 3.001301 27 C 3.558673 3.558898 2.529422 3.631763 3.688048 28 C 4.185987 4.691688 3.804271 4.784155 4.697497 29 C 4.493379 5.048924 4.347065 5.135737 5.137932 30 C 4.198647 4.366756 3.844404 4.425713 4.665962 31 C 3.550107 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596353 7.553059 33 H 1.080664 2.847370 3.527435 4.801006 5.821614 34 H 4.367841 2.664207 1.921353 2.471336 3.047985 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081404 5.685951 5.839992 4.953252 5.697587 37 H 8.536343 6.468927 6.753578 6.299209 7.052295 38 H 10.000324 8.254378 8.482536 8.257731 8.857436 39 H 8.558280 7.242846 6.880256 7.044923 7.164094 40 H 6.801273 5.117904 4.578756 4.582141 4.735613 41 H 3.866223 3.802878 2.723067 3.875150 3.838119 42 H 5.317319 6.094080 5.431388 6.189477 6.109228 43 H 4.861314 5.049465 4.694528 5.099568 5.379331 44 H 2.727159 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989644 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217348 5.715419 10.201494 6.704822 27 C 4.868683 7.214053 6.515480 10.418053 7.307861 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977099 8.523773 12.808449 9.494578 30 C 5.864869 8.202112 7.933819 12.641159 9.044730 31 C 4.514116 6.830391 6.574636 11.406108 7.713063 32 H 6.760681 7.930244 7.035214 8.807448 7.110768 33 H 5.676589 7.563480 7.156861 11.195675 8.010053 34 H 2.411573 4.130464 3.107317 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611673 2.942314 37 H 4.824474 2.746861 2.727994 4.584371 2.163250 38 H 6.862317 5.077539 4.648187 2.673236 3.408985 39 H 6.175242 5.882384 4.631241 2.673440 3.409786 40 H 3.767088 4.026929 2.681443 4.593204 2.153046 41 H 4.889044 7.109841 6.235670 9.645630 6.838939 42 H 7.644930 10.048613 9.603722 13.823507 10.567166 43 H 6.510232 8.766095 8.639194 13.541786 9.826112 44 H 3.358538 5.079300 4.952741 9.799777 6.063225 45 H 2.559667 3.873054 3.486729 8.044827 4.416083 46 H 2.756278 4.797541 4.168465 8.517330 5.049759 47 H 2.702842 4.532562 4.420772 9.432609 5.596547 48 H 3.435154 5.726781 5.396695 10.188782 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967761 8.999356 8.948746 7.848946 6.649158 27 C 8.626417 9.519904 9.267740 8.056521 6.988389 28 C 10.012714 10.904178 10.626536 9.394499 8.353493 29 C 10.779940 11.772547 11.621582 10.443291 9.318877 30 C 10.267471 11.363472 11.376515 10.290888 9.073308 31 C 8.911974 10.034651 10.110561 9.076330 7.823785 32 H 7.870871 8.303512 8.027283 7.276878 6.788494 33 H 9.013815 9.972195 10.032677 9.142563 8.093465 34 H 5.029117 5.919987 5.767524 4.660863 3.470306 35 H 6.798029 8.064152 8.383623 7.524475 6.151316 36 H 2.940063 4.261568 5.278895 5.290531 4.290619 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173520 8.950669 8.566805 7.304540 6.340145 42 H 11.858488 12.838624 12.658133 11.460018 10.359173 43 H 11.003514 12.152398 12.248222 11.207617 9.956457 44 H 7.008770 8.164226 8.485004 7.726912 6.498086 45 H 5.334788 6.432245 6.740320 6.042841 4.862289 46 H 6.414290 7.393187 7.255120 6.088670 4.861373 47 H 6.810863 7.960168 8.092010 7.109737 5.797926 48 H 7.817832 8.910151 8.888498 7.764006 6.487890 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505319 5.409709 6.183888 6.968710 7.043654 33 H 3.030656 3.512065 3.879353 3.860338 3.416329 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062527 4.102169 36 H 7.271775 8.289728 9.586771 10.019102 9.199823 37 H 8.272275 9.072998 10.446416 11.099591 10.462159 38 H 9.974976 10.538954 11.924231 12.763899 12.310534 39 H 8.074734 8.095889 9.377887 10.519131 10.509570 40 H 5.839951 6.066695 7.409611 8.421506 8.264743 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978429 4.908929 4.961401 4.031809 45 H 3.453184 4.464926 5.683818 6.108721 5.414066 46 H 3.329984 3.685396 4.785849 5.490954 5.257437 47 H 4.009112 4.748892 5.679454 6.002245 5.433260 48 H 2.665062 3.207688 3.966854 4.283289 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989119 4.939227 0.000000 35 H 2.822376 7.099864 4.712156 3.477652 0.000000 36 H 7.829595 8.735618 8.487385 5.170399 5.219458 37 H 9.082733 8.330964 9.187318 5.557959 6.815587 38 H 10.966902 9.052520 10.808172 6.942230 8.936792 39 H 9.373914 7.330062 9.424419 4.961396 8.060586 40 H 7.073555 6.440768 7.518521 2.702735 5.604247 41 H 3.371261 5.056072 4.098342 3.176402 4.531535 42 H 3.392062 7.725364 4.622340 6.934254 6.071689 43 H 2.137792 7.847882 3.938390 6.552724 4.573022 44 H 2.798017 5.163449 2.683095 3.642087 2.564056 45 H 4.096693 4.614385 3.792528 2.553044 3.056115 46 H 4.259933 7.311397 6.160070 2.614719 3.063811 47 H 4.433114 8.530622 6.745529 3.861262 2.517166 48 H 3.079325 7.764581 5.621796 3.716571 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324839 0.000000 38 H 4.726919 2.462429 0.000000 39 H 6.304294 4.963999 4.308053 0.000000 40 H 4.757457 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731396 9.990727 7.242110 5.376613 42 H 11.087236 12.184112 13.834466 11.493605 9.442167 43 H 9.715363 11.115024 13.068773 11.478050 9.187941 44 H 5.965132 7.011297 8.965125 8.253650 6.074892 45 H 4.771747 5.428799 7.244244 6.627693 4.575766 46 H 5.813794 6.860504 8.424265 6.308074 3.967234 47 H 5.432613 7.011643 8.900188 7.514961 5.116662 48 H 6.732036 8.111480 9.907129 8.017536 5.634209 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510633 0.000000 45 H 4.539420 7.164355 6.068057 1.773115 0.000000 46 H 3.523765 6.454822 6.092444 4.758597 4.400915 47 H 4.916920 6.925443 6.014080 4.910574 4.845285 48 H 3.563210 5.188126 4.585722 4.419878 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432801307 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888715028 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000012 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3124 1511. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1393 610. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000171 -0.000003036 -0.000001901 2 9 -0.000000490 -0.000001642 -0.000000906 3 9 0.000002091 0.000002596 0.000001293 4 8 0.000000618 0.000000669 0.000000326 5 7 -0.000002024 0.000000724 0.000000699 6 7 -0.000002206 0.000001440 0.000001376 7 7 -0.000002945 0.000002115 0.000001889 8 7 0.000000520 -0.000000891 -0.000000567 9 7 0.000000182 0.000002032 0.000001297 10 6 -0.000002705 0.000002312 0.000001870 11 6 -0.000002334 0.000001239 0.000001082 12 6 -0.000001519 -0.000000406 0.000000019 13 6 0.000000219 -0.000000196 -0.000000132 14 6 0.000000744 -0.000001371 -0.000000947 15 6 0.000002333 -0.000001143 -0.000001125 16 6 0.000000295 -0.000001544 -0.000001124 17 6 -0.000000387 -0.000002502 -0.000001532 18 6 -0.000000003 -0.000001390 -0.000000896 19 6 -0.000000033 0.000001557 0.000000775 20 6 0.000000044 -0.000000671 -0.000000367 21 6 -0.000000683 -0.000000987 -0.000000517 22 6 -0.000000528 -0.000000376 -0.000000135 23 6 0.000000111 0.000000740 0.000000516 24 6 0.000000809 0.000001122 0.000000673 25 6 0.000000811 0.000000397 0.000000146 26 6 0.000000446 0.000000173 0.000000014 27 6 0.000001190 0.000001248 0.000000551 28 6 0.000001497 0.000001508 0.000000752 29 6 0.000001095 0.000000828 0.000000325 30 6 0.000000454 -0.000000264 -0.000000272 31 6 0.000000131 -0.000000605 -0.000000342 32 1 -0.000003041 0.000003077 0.000002451 33 1 -0.000002310 0.000000647 0.000000832 34 1 0.000000529 0.000000455 0.000000218 35 1 0.000000346 -0.000001994 -0.000001344 36 1 -0.000000665 -0.000003138 -0.000001862 37 1 -0.000001291 -0.000001812 -0.000000961 38 1 -0.000001223 -0.000000594 -0.000000205 39 1 0.000001369 0.000001962 0.000001008 40 1 0.000001324 0.000000720 0.000000213 41 1 0.000001449 0.000001827 0.000000906 42 1 0.000001354 0.000001083 0.000000457 43 1 0.000000138 -0.000000872 -0.000000579 44 1 -0.000001846 -0.000001002 -0.000000393 45 1 -0.000001738 -0.000000615 -0.000000072 46 1 0.000002713 -0.000000456 -0.000000741 47 1 0.000002728 -0.000001963 -0.000001700 48 1 0.000002601 -0.000000999 -0.000001071 ------------------------------------------------------------------- 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 0.000000181 RMS 0.000000038 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= -4.55D-11 DEPred=-7.89D-12 R= 5.76D+00 Trust test= 5.76D+00 RLast= 5.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-2.80441745D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278074D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00001 0.00001 2.59041 D16 0.54157 0.00000 0.00000 0.00001 0.00001 0.54158 D17 1.48099 0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94595 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00608 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98310 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07742 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32950 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02835 D73 2.85478 -0.00000 0.00000 -0.00002 -0.00002 2.85476 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28469 D75 -0.29983 -0.00000 0.00000 -0.00003 -0.00003 -0.29986 D76 2.84390 -0.00000 0.00000 -0.00003 -0.00003 2.84388 D77 3.13310 0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.717843D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995279 7.985000 6.707002 2 9 0 -2.013257 10.796948 2.824104 3 9 0 2.465014 9.474919 0.055345 4 8 0 1.049352 8.394187 4.508638 5 7 0 1.082622 11.161264 5.094713 6 7 0 2.109823 10.877158 5.921977 7 7 0 2.698277 12.493238 4.451693 8 7 0 -0.529508 7.361450 6.476905 9 7 0 3.814717 4.262519 11.911964 10 6 0 3.050871 11.702739 5.498306 11 6 0 1.451392 12.117216 4.223887 12 6 0 -0.144342 10.404384 5.144985 13 6 0 -0.083827 9.167761 4.205479 14 6 0 -1.387557 8.322380 4.373125 15 6 0 -1.376786 7.100101 3.447924 16 6 0 -1.519748 7.874606 5.800606 17 6 0 -2.201342 7.297044 8.062452 18 6 0 -0.888211 7.035642 7.764945 19 6 0 3.015734 4.734949 11.210629 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089901 6.416711 10.052587 22 6 0 0.857151 5.851909 10.892021 23 6 0 2.034201 5.314793 10.349162 24 6 0 2.251406 5.349780 8.964337 25 6 0 1.294761 5.913899 8.134127 26 6 0 0.063576 9.644274 2.769434 27 6 0 1.204426 9.322830 2.034228 28 6 0 1.351664 9.799488 0.739535 29 6 0 0.395587 10.598721 0.128779 30 6 0 -0.747995 10.925728 0.851695 31 6 0 -0.893003 10.448031 2.145213 32 1 0 4.024816 11.739424 5.967470 33 1 0 0.788520 12.504031 3.463092 34 1 0 0.848975 7.941034 5.352921 35 1 0 -2.242247 8.957259 4.125853 36 1 0 -2.739485 7.104889 8.980154 37 1 0 -0.985566 6.851425 10.484969 38 1 0 0.697402 5.831439 11.965107 39 1 0 3.163147 4.933087 8.548620 40 1 0 1.454038 5.936073 7.061420 41 1 0 1.973112 8.705239 2.482060 42 1 0 0.544979 10.954416 -0.884947 43 1 0 -1.528243 11.547342 0.425288 44 1 0 -0.975350 11.056830 4.874949 45 1 0 -0.275458 10.079373 6.178278 46 1 0 -0.498769 6.482912 3.651686 47 1 0 -2.274096 6.495429 3.601925 48 1 0 -1.346548 7.413049 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893702 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621610 4.241520 4.796238 0.000000 5 N 5.414555 3.856535 5.490901 2.828658 0.000000 6 N 5.919705 5.157814 6.042335 3.047503 1.349156 7 N 7.604420 5.265453 5.337840 4.418644 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352930 9 N 9.344760 12.619558 13.021913 8.917800 10.076305 10 C 7.199893 5.798035 5.910350 3.991496 2.080886 11 C 6.558502 3.963117 5.038443 3.755485 1.344683 12 C 4.052303 3.005568 5.794574 2.422961 1.442510 13 C 4.016603 2.878394 4.880015 1.405139 2.474953 14 C 2.854047 2.985708 5.900328 2.441730 3.831674 15 C 3.744885 3.802752 5.648785 2.947188 5.025300 16 C 1.735204 4.200380 7.172681 2.922229 4.251204 17 C 1.714895 6.302776 9.520072 4.939669 5.875720 18 C 2.541704 6.310710 8.753977 4.025336 5.294816 19 C 8.183995 11.505320 12.133052 7.885009 9.079585 20 C 3.979910 7.584071 9.423500 4.682784 5.989992 21 C 4.700393 8.668145 10.762206 5.995305 6.961760 22 C 6.075005 9.888577 11.538847 6.873697 7.864406 23 C 6.759512 10.151967 11.111027 6.675651 7.918077 24 C 6.290283 9.249944 9.820007 5.528707 7.079081 25 C 4.972986 7.936214 8.906013 4.399571 6.067774 26 C 5.254925 2.375896 3.627928 2.357818 2.957471 27 C 6.423561 3.626350 2.351210 2.647476 3.572288 28 C 7.602562 4.082040 1.346480 4.033906 4.571038 29 C 7.848728 3.620304 2.356024 4.946771 5.044697 30 C 6.926961 2.346885 3.614200 4.797123 4.627076 31 C 5.594284 1.355584 4.073177 3.684670 3.620959 32 H 7.995270 6.872215 6.520291 4.708736 3.122896 33 H 6.727684 3.342513 4.857870 4.248767 2.133473 34 H 4.075997 4.769018 5.747060 0.978935 3.239003 35 H 2.859139 2.265269 6.244623 3.361279 4.105007 36 H 2.450968 7.214960 10.599814 6.001002 6.794065 37 H 4.426847 8.678258 11.294524 6.499042 7.204649 38 H 6.776532 10.749972 12.579421 7.892432 8.703892 39 H 7.115613 9.692787 9.656673 5.724404 7.419450 40 H 4.911226 7.321549 7.913949 3.566902 5.595400 41 H 6.561539 4.514795 2.592937 2.248800 3.694723 42 H 8.887551 4.508484 2.599922 5.991654 6.007344 43 H 7.369016 2.559814 4.514188 5.767159 5.363692 44 H 4.107636 2.313171 6.129204 3.365008 2.072306 45 H 3.473236 3.845171 6.735418 2.717107 2.046701 46 H 4.221823 4.646447 5.538031 2.604615 5.144910 47 H 3.518584 4.379053 6.626820 3.933537 5.938517 48 H 4.646182 3.474807 4.927622 3.338422 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431051 6.391817 0.000000 9 N 9.085156 11.164534 7.616792 0.000000 10 C 1.321610 1.358164 5.711704 9.852682 0.000000 11 C 2.203357 1.322123 5.622932 11.242246 2.086688 12 C 2.430739 3.595059 3.343922 9.959350 3.466979 13 C 3.268104 4.342755 2.936114 9.932267 4.233656 14 C 4.599728 5.839200 2.466886 10.018993 5.691441 15 C 5.704695 6.833712 3.156091 10.326836 6.707644 16 C 4.712095 6.398676 1.304333 8.879887 5.969635 17 C 5.998749 8.002767 2.305024 7.760158 7.319203 18 C 5.209797 7.322970 1.376178 6.856056 6.514277 19 C 8.155811 10.294418 6.471120 1.163372 9.010103 20 C 5.577828 7.807471 2.454856 5.389418 6.800967 21 C 6.465007 8.721705 3.724418 4.831549 7.651667 22 C 7.177999 9.432647 4.867730 3.509079 8.254501 23 C 7.109542 9.314033 5.075015 2.592271 8.085188 24 C 6.310936 8.461244 4.238823 3.509213 7.280976 25 C 5.494714 7.669281 2.858277 4.832110 6.598647 26 C 3.955459 4.229448 4.394130 11.252564 4.539598 27 C 4.283722 4.257606 5.156638 11.401317 4.590551 28 C 5.347324 4.780143 6.511547 12.710146 5.399589 29 C 6.047914 5.251586 7.185710 13.808741 6.091076 30 C 5.820416 5.224352 6.662943 13.694752 6.051952 31 C 4.844075 4.732865 5.331291 12.482492 5.326506 32 H 2.100660 2.150703 6.337827 9.554332 1.081679 33 H 3.230893 2.150493 6.104622 12.184573 3.146808 34 H 3.245672 4.995467 1.870687 8.083819 4.361182 35 H 5.084544 6.084250 3.317759 10.924784 6.118692 36 H 6.862816 8.894409 3.349041 7.722185 8.172619 37 H 6.827068 9.044400 4.066041 5.637505 8.043312 38 H 7.998352 10.238870 5.828087 3.490270 9.046020 39 H 6.583368 8.611434 4.881050 3.490886 7.425982 40 H 5.112994 7.166255 2.511536 5.648129 6.184467 41 H 4.070498 4.330618 4.901802 10.585478 4.386833 42 H 6.984906 5.956877 8.262009 14.806539 6.898217 43 H 6.625576 5.913554 7.425714 14.613678 6.835784 44 H 3.262950 3.967109 4.052268 10.891601 4.125073 45 H 2.528185 4.201303 2.746056 9.134576 3.763263 46 H 5.591813 6.854570 2.958823 9.579587 6.576971 47 H 6.618227 7.837111 3.472620 10.541170 7.685545 48 H 6.028579 6.809863 4.157299 11.270436 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953195 2.505703 1.501892 2.481010 17 C 7.163177 4.732697 4.781181 3.914677 4.691753 18 C 6.620817 4.331969 4.226435 3.661896 4.345058 19 C 10.283948 8.883727 8.850379 8.888762 9.227554 20 C 7.323158 5.299768 5.225423 4.916012 5.463375 21 C 8.297294 6.323690 6.461964 6.129582 6.763481 22 C 9.169036 7.399760 7.522643 7.323794 7.871661 23 C 9.172328 7.598252 7.554881 7.514454 7.902483 24 C 8.301210 6.773189 6.532765 6.569447 6.830682 25 C 7.334552 5.583050 5.284164 5.209678 5.523109 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558678 3.558897 2.529422 3.631765 3.688051 28 C 4.185990 4.691687 3.804271 4.784156 4.697499 29 C 4.493379 5.048922 4.347064 5.135737 5.137934 30 C 4.198645 4.366754 3.844404 4.425712 4.665963 31 C 3.550106 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596355 7.553061 33 H 1.080664 2.847369 3.527439 4.801007 5.821618 34 H 4.367851 2.664209 1.921353 2.471335 3.047982 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081395 5.685943 5.839989 4.953253 5.697591 37 H 8.536303 6.468895 6.753557 6.299202 7.052297 38 H 10.000299 8.254358 8.482522 8.257726 8.857436 39 H 8.558337 7.242880 6.880274 7.044926 7.164080 40 H 6.801332 5.117943 4.578780 4.582145 4.735597 41 H 3.866230 3.802877 2.723067 3.875151 3.838121 42 H 5.317318 6.094078 5.431388 6.189477 6.109231 43 H 4.861310 5.049463 4.694528 5.099567 5.379332 44 H 2.727156 1.090495 2.193534 2.810509 4.225312 45 H 3.309752 1.091109 2.181672 2.753609 4.188534 46 H 5.989651 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768929 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726344 6.610086 5.692689 0.000000 20 C 3.590448 2.535598 1.466745 4.226046 0.000000 21 C 4.716913 3.032129 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942894 3.760036 2.451130 2.424764 25 C 4.148633 3.760447 2.481928 3.717060 1.403020 26 C 3.850539 6.217346 5.715417 10.201494 6.704822 27 C 4.868684 7.214052 6.515480 10.418053 7.307861 28 C 6.128998 8.515350 7.874786 11.749999 8.692423 29 C 6.577152 8.977097 8.523772 12.808449 9.494577 30 C 5.864867 8.202108 7.933817 12.641159 9.044729 31 C 4.514114 6.830387 6.574634 11.406108 7.713062 32 H 6.760684 7.930241 7.035219 8.807476 7.110780 33 H 5.676588 7.563471 7.156860 11.195689 8.010057 34 H 2.411572 4.130461 3.107315 7.020439 3.705658 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611670 2.942312 37 H 4.824470 2.746867 2.727993 4.584371 2.163249 38 H 6.862315 5.077542 4.648186 2.673236 3.408984 39 H 6.175243 5.882380 4.631240 2.673440 3.409785 40 H 3.767090 4.026923 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645630 6.838939 42 H 7.644929 10.048612 9.603721 13.823507 10.567166 43 H 6.510230 8.766091 8.639192 13.541787 9.826111 44 H 3.358535 5.079293 4.952739 9.799784 6.063226 45 H 2.559666 3.873047 3.486728 8.044835 4.416086 46 H 2.756277 4.797543 4.168462 8.517319 5.049753 47 H 2.702844 4.532569 4.420773 9.432601 5.596545 48 H 3.435154 5.726784 5.396694 10.188773 6.502490 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967750 8.999346 8.948746 7.848956 6.649169 27 C 8.626407 9.519895 9.267740 8.056532 6.988400 28 C 10.012703 10.904169 10.626536 9.394509 8.353504 29 C 10.779929 11.772538 11.621582 10.443301 9.318887 30 C 10.267460 11.363463 11.376514 10.290897 9.073318 31 C 8.911963 10.034642 10.110560 9.076339 7.823794 32 H 7.870854 8.303502 8.027307 7.276933 6.788545 33 H 9.013797 9.972183 10.032687 9.142595 8.093497 34 H 5.029106 5.919978 5.767523 4.660873 3.470318 35 H 6.798026 8.064149 8.383623 7.524477 6.151319 36 H 2.940067 4.261571 5.278892 5.290525 4.290613 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173510 8.950660 8.566805 7.304551 6.340158 42 H 11.858478 12.838615 12.658133 11.460028 10.359183 43 H 11.003503 12.152389 12.248222 11.207626 9.956466 44 H 7.008756 8.164216 8.485010 7.726932 6.498106 45 H 5.334772 6.432234 6.740327 6.042865 4.862315 46 H 6.414288 7.393182 7.255110 6.088655 4.861358 47 H 6.810869 7.960171 8.092003 7.109721 5.797910 48 H 7.817831 8.910147 8.888490 7.763995 6.487880 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505316 5.409706 6.183882 6.968702 7.043648 33 H 3.030662 3.512075 3.879361 3.860343 3.416330 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102167 36 H 7.271773 8.289728 9.586770 10.019100 9.199820 37 H 8.272255 9.072978 10.446396 11.099571 10.462139 38 H 9.974962 10.538939 11.924216 12.763883 12.310519 39 H 8.074752 8.095908 9.377906 10.519150 10.509588 40 H 5.839973 6.066719 7.409634 8.421526 8.264762 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961397 4.031805 45 H 3.453183 4.464926 5.683818 6.108720 5.414064 46 H 3.329987 3.685401 4.785854 5.490959 5.257440 47 H 4.009112 4.748894 5.679456 6.002246 5.433259 48 H 2.665062 3.207689 3.966855 4.283290 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360998 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989129 4.939236 0.000000 35 H 2.822374 7.099865 4.712154 3.477652 0.000000 36 H 7.829592 8.735614 8.487374 5.170396 5.219459 37 H 9.082713 8.330922 9.187279 5.557940 6.815581 38 H 10.966888 9.052492 10.808147 6.942216 8.936789 39 H 9.373931 7.330145 9.424470 4.961414 8.060590 40 H 7.073574 6.440846 7.518573 2.702765 5.604252 41 H 3.371261 5.056071 4.098354 3.176403 4.531536 42 H 3.392062 7.725356 4.622344 6.934255 6.071687 43 H 2.137792 7.847875 3.938387 6.552724 4.573020 44 H 2.798014 5.163448 2.683089 3.642088 2.564054 45 H 4.096692 4.614387 3.792526 2.553048 3.056116 46 H 4.259935 7.311402 6.160078 2.614715 3.063811 47 H 4.433113 8.530626 6.745531 3.861260 2.517165 48 H 3.079326 7.764581 5.621800 3.716567 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324854 0.000000 38 H 4.726925 2.462430 0.000000 39 H 6.304285 4.964000 4.308053 0.000000 40 H 4.757448 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731377 9.990713 7.242131 5.376639 42 H 11.087235 12.184092 13.834450 11.493624 9.442187 43 H 9.715360 11.115004 13.068759 11.478067 9.187958 44 H 5.965125 7.011266 8.965107 8.253681 6.074927 45 H 4.771738 5.428765 7.244224 6.627729 4.575809 46 H 5.813796 6.860505 8.424263 6.308055 3.967212 47 H 5.432621 7.011657 8.900196 7.514939 5.116636 48 H 6.732040 8.111481 9.907127 8.017523 5.634195 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958045 4.510629 0.000000 45 H 4.539420 7.164354 6.068055 1.773115 0.000000 46 H 3.523771 6.454828 6.092447 4.758596 4.400916 47 H 4.916923 6.925444 6.014079 4.910572 4.845286 48 H 3.563210 5.188128 4.585724 4.419877 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737404 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431934388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887848085 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000012 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2769 368. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2921. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3124 1511. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000273 -0.000002991 -0.000001848 2 9 -0.000000541 -0.000001612 -0.000000989 3 9 0.000002134 0.000002574 0.000001275 4 8 0.000000625 0.000000833 0.000000419 5 7 -0.000002045 0.000000666 0.000000879 6 7 -0.000002338 0.000001465 0.000001190 7 7 -0.000002722 0.000002229 0.000001773 8 7 0.000000360 -0.000000879 -0.000000693 9 7 0.000000148 0.000002050 0.000001280 10 6 -0.000002756 0.000002289 0.000001995 11 6 -0.000002504 0.000000985 0.000001149 12 6 -0.000001330 -0.000000308 -0.000000003 13 6 0.000000031 -0.000000168 -0.000000142 14 6 0.000000774 -0.000001251 -0.000000976 15 6 0.000002263 -0.000001203 -0.000001130 16 6 0.000000451 -0.000001723 -0.000001055 17 6 -0.000000324 -0.000002565 -0.000001568 18 6 0.000000057 -0.000001352 -0.000000842 19 6 0.000000176 0.000001442 0.000000948 20 6 0.000000024 -0.000000613 -0.000000479 21 6 -0.000000692 -0.000001044 -0.000000518 22 6 -0.000000737 -0.000000299 -0.000000077 23 6 0.000000139 0.000000734 0.000000457 24 6 0.000000811 0.000001148 0.000000548 25 6 0.000000771 0.000000472 0.000000136 26 6 0.000000555 0.000000127 0.000000006 27 6 0.000001143 0.000001209 0.000000620 28 6 0.000001419 0.000001573 0.000000718 29 6 0.000001130 0.000000793 0.000000325 30 6 0.000000420 -0.000000270 -0.000000204 31 6 0.000000171 -0.000000548 -0.000000443 32 1 -0.000002987 0.000003076 0.000002449 33 1 -0.000002310 0.000000700 0.000000797 34 1 0.000000585 0.000000452 0.000000166 35 1 0.000000356 -0.000002025 -0.000001317 36 1 -0.000000718 -0.000003107 -0.000001862 37 1 -0.000001288 -0.000001867 -0.000000946 38 1 -0.000001223 -0.000000630 -0.000000179 39 1 0.000001408 0.000001990 0.000001018 40 1 0.000001355 0.000000736 0.000000259 41 1 0.000001459 0.000001816 0.000000915 42 1 0.000001355 0.000001081 0.000000461 43 1 0.000000143 -0.000000873 -0.000000573 44 1 -0.000001848 -0.000001074 -0.000000294 45 1 -0.000001692 -0.000000630 -0.000000147 46 1 0.000002725 -0.000000452 -0.000000739 47 1 0.000002741 -0.000001958 -0.000001696 48 1 0.000002599 -0.000000999 -0.000001061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 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 0.000000160 RMS 0.000000038 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= 5.32D-11 DEPred=-8.72D-12 R=-6.10D+00 Trust test=-6.10D+00 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-2.71961873D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278083D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00001 -0.00001 2.59040 D16 0.54158 -0.00000 0.00000 -0.00001 -0.00001 0.54157 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00608 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98310 D59 3.07742 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33832 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32950 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02835 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85476 0.00000 0.00000 0.00002 0.00002 2.85478 D74 -0.28469 0.00000 0.00000 0.00002 0.00002 -0.28466 D75 -0.29986 0.00000 0.00000 0.00003 0.00003 -0.29983 D76 2.84388 0.00000 0.00000 0.00003 0.00003 2.84390 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.326849D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995284 7.984994 6.707001 2 9 0 -2.013257 10.796956 2.824106 3 9 0 2.465005 9.474909 0.055340 4 8 0 1.049349 8.394186 4.508635 5 7 0 1.082629 11.161258 5.094714 6 7 0 2.109827 10.877149 5.921980 7 7 0 2.698294 12.493218 4.451689 8 7 0 -0.529510 7.361453 6.476906 9 7 0 3.814723 4.262537 11.911969 10 6 0 3.050882 11.702721 5.498306 11 6 0 1.451407 12.117204 4.223884 12 6 0 -0.144338 10.404385 5.144986 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387560 8.322385 4.373126 15 6 0 -1.376795 7.100106 3.447923 16 6 0 -1.519750 7.874608 5.800606 17 6 0 -2.201346 7.297037 8.062450 18 6 0 -0.888213 7.035641 7.764945 19 6 0 3.015739 4.734963 11.210632 20 6 0 0.111599 6.450096 8.664308 21 6 0 -0.089917 6.416683 10.052585 22 6 0 0.857136 5.851885 10.892020 23 6 0 2.034204 5.314803 10.349164 24 6 0 2.251424 5.349818 8.964343 25 6 0 1.294777 5.913933 8.134132 26 6 0 0.063573 9.644275 2.769433 27 6 0 1.204421 9.322827 2.034225 28 6 0 1.351658 9.799484 0.739532 29 6 0 0.395583 10.598720 0.128777 30 6 0 -0.747996 10.925732 0.851695 31 6 0 -0.893004 10.448035 2.145213 32 1 0 4.024827 11.739401 5.967471 33 1 0 0.788538 12.504021 3.463087 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957265 4.125857 36 1 0 -2.739490 7.104880 8.980150 37 1 0 -0.985596 6.851370 10.484965 38 1 0 0.697376 5.831392 11.965103 39 1 0 3.163179 4.933152 8.548628 40 1 0 1.454067 5.936129 7.061427 41 1 0 1.973104 8.705233 2.482056 42 1 0 0.544975 10.954414 -0.884949 43 1 0 -1.528243 11.547348 0.425290 44 1 0 -0.975345 11.056834 4.874954 45 1 0 -0.275454 10.079371 6.178278 46 1 0 -0.498779 6.482916 3.651682 47 1 0 -2.274105 6.495435 3.601928 48 1 0 -1.346561 7.413055 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893708 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621613 4.241520 4.796236 0.000000 5 N 5.414563 3.856538 5.490904 2.828654 0.000000 6 N 5.919711 5.157817 6.042342 3.047501 1.349156 7 N 7.604429 5.265458 5.337837 4.418634 2.190427 8 N 2.553779 5.229449 7.393939 2.726430 4.352926 9 N 9.344761 12.619557 13.021913 8.917800 10.076291 10 C 7.199899 5.798039 5.910354 3.991489 2.080886 11 C 6.558512 3.963121 5.038439 3.755475 1.344683 12 C 4.052312 3.005571 5.794575 2.422959 1.442509 13 C 4.016606 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744879 3.802753 5.648782 2.947189 5.025300 16 C 1.735205 4.200384 7.172679 2.922229 4.251204 17 C 1.714895 6.302782 9.520072 4.939671 5.875726 18 C 2.541705 6.310713 8.753977 4.025338 5.294815 19 C 8.183996 11.505320 12.133052 7.885009 9.079573 20 C 3.979910 7.584073 9.423500 4.682785 5.989987 21 C 4.700392 8.668156 10.762215 5.995317 6.961777 22 C 6.075004 9.888586 11.538856 6.873707 7.864417 23 C 6.759513 10.151968 11.111026 6.675652 7.918067 24 C 6.290285 9.249936 9.819996 5.528697 7.079049 25 C 4.972988 7.936206 8.906002 4.399559 6.067741 26 C 5.254928 2.375896 3.627928 2.357817 2.957472 27 C 6.423562 3.626350 2.351210 2.647475 3.572289 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848730 3.620304 2.356024 4.946770 5.044701 30 C 6.926965 2.346885 3.614200 4.797122 4.627080 31 C 5.594288 1.355584 4.073177 3.684670 3.620962 32 H 7.995275 6.872219 6.520296 4.708730 3.122896 33 H 6.727696 3.342518 4.857860 4.248757 2.133473 34 H 4.076000 4.769019 5.747059 0.978935 3.238997 35 H 2.859139 2.265272 6.244623 3.361279 4.105007 36 H 2.450967 7.214965 10.599814 6.001005 6.794072 37 H 4.426845 8.678278 11.294543 6.499062 7.204686 38 H 6.776531 10.749985 12.579435 7.892447 8.703915 39 H 7.115616 9.692772 9.656653 5.724384 7.419401 40 H 4.911230 7.321534 7.913926 3.566874 5.595346 41 H 6.561538 4.514795 2.592937 2.248799 3.694724 42 H 8.887553 4.508484 2.599922 5.991653 6.007348 43 H 7.369021 2.559813 4.514188 5.767159 5.363697 44 H 4.107646 2.313175 6.129207 3.365007 2.072307 45 H 3.473246 3.845174 6.735419 2.717105 2.046700 46 H 4.221819 4.646447 5.538024 2.604615 5.144908 47 H 3.518574 4.379056 6.626818 3.933538 5.938516 48 H 4.646177 3.474806 4.927621 3.338425 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431045 6.391810 0.000000 9 N 9.085138 11.164510 7.616794 0.000000 10 C 1.321610 1.358164 5.711696 9.852657 0.000000 11 C 2.203357 1.322124 5.622926 11.242228 2.086688 12 C 2.430738 3.595059 3.343920 9.959343 3.466979 13 C 3.268104 4.342751 2.936114 9.932267 4.233654 14 C 4.599727 5.839198 2.466887 10.018995 5.691438 15 C 5.704695 6.833707 3.156094 10.326844 6.707641 16 C 4.712093 6.398675 1.304333 8.879888 5.969633 17 C 5.998752 8.002772 2.305024 7.760159 7.319206 18 C 5.209794 7.322967 1.376178 6.856057 6.514273 19 C 8.155794 10.294397 6.471121 1.163372 9.010081 20 C 5.577820 7.807462 2.454856 5.389419 6.800957 21 C 6.465024 8.721722 3.724421 4.831549 7.651684 22 C 7.178009 9.432658 4.867732 3.509079 8.254511 23 C 7.109527 9.314015 5.075016 2.592271 8.085169 24 C 6.310896 8.461199 4.238822 3.509214 7.280928 25 C 5.494673 7.669239 2.858274 4.832110 6.598602 26 C 3.955463 4.229446 4.394130 11.252564 4.539599 27 C 4.283727 4.257602 5.156638 11.401317 4.590553 28 C 5.347331 4.780141 6.511547 12.710146 5.399593 29 C 6.047921 5.251587 7.185710 13.808741 6.091081 30 C 5.820421 5.224356 6.662943 13.694752 6.051957 31 C 4.844079 4.732867 5.331292 12.482491 5.326510 32 H 2.100660 2.150703 6.337818 9.554302 1.081679 33 H 3.230893 2.150493 6.104618 12.184558 3.146808 34 H 3.245666 4.995456 1.870688 8.083820 4.361172 35 H 5.084543 6.084250 3.317759 10.924785 6.118691 36 H 6.862820 8.894417 3.349041 7.722188 8.172624 37 H 6.827106 9.044441 4.066047 5.637504 8.043353 38 H 7.998376 10.238896 5.828091 3.490270 9.046046 39 H 6.583307 8.611366 4.881048 3.490887 7.425910 40 H 5.112928 7.166188 2.511531 5.648129 6.184395 41 H 4.070502 4.330610 4.901800 10.585478 4.386833 42 H 6.984913 5.956880 8.262009 14.806538 6.898223 43 H 6.625581 5.913559 7.425715 14.613677 6.835790 44 H 3.262949 3.967112 4.052266 10.891593 4.125074 45 H 2.528182 4.201303 2.746052 9.134566 3.763261 46 H 5.591812 6.854562 2.958828 9.579599 6.576966 47 H 6.618226 7.837107 3.472621 10.541178 7.685542 48 H 6.028581 6.809860 4.157302 11.270446 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325131 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811377 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953196 2.505704 1.501892 2.481009 17 C 7.163183 4.732703 4.781183 3.914677 4.691750 18 C 6.620817 4.331970 4.226437 3.661897 4.345059 19 C 10.283932 8.883721 8.850379 8.888764 9.227562 20 C 7.323152 5.299767 5.225424 4.916013 5.463378 21 C 8.297311 6.323705 6.461975 6.129586 6.763481 22 C 9.169047 7.399771 7.522652 7.323798 7.871663 23 C 9.172315 7.598247 7.554881 7.514456 7.902490 24 C 8.301173 6.773168 6.532755 6.569447 6.830693 25 C 7.334517 5.583028 5.284152 5.209677 5.523120 26 C 3.186987 2.502848 1.520204 2.534762 3.001301 27 C 3.558673 3.558898 2.529422 3.631763 3.688049 28 C 4.185987 4.691688 3.804271 4.784155 4.697497 29 C 4.493379 5.048924 4.347065 5.135737 5.137932 30 C 4.198647 4.366756 3.844404 4.425713 4.665962 31 C 3.550107 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596353 7.553059 33 H 1.080664 2.847370 3.527435 4.801006 5.821614 34 H 4.367841 2.664207 1.921353 2.471336 3.047985 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081403 5.685950 5.839992 4.953252 5.697587 37 H 8.536341 6.468926 6.753577 6.299209 7.052295 38 H 10.000323 8.254377 8.482536 8.257731 8.857436 39 H 8.558281 7.242847 6.880256 7.044923 7.164094 40 H 6.801275 5.117905 4.578757 4.582141 4.735613 41 H 3.866223 3.802878 2.723067 3.875150 3.838119 42 H 5.317319 6.094080 5.431388 6.189477 6.109228 43 H 4.861314 5.049465 4.694528 5.099568 5.379332 44 H 2.727159 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989644 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032127 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760450 2.481929 3.717060 1.403020 26 C 3.850539 6.217348 5.715419 10.201494 6.704822 27 C 4.868683 7.214053 6.515480 10.418052 7.307861 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977099 8.523773 12.808449 9.494578 30 C 5.864869 8.202111 7.933819 12.641159 9.044730 31 C 4.514116 6.830391 6.574636 11.406107 7.713063 32 H 6.760681 7.930243 7.035214 8.807449 7.110768 33 H 5.676589 7.563480 7.156861 11.195675 8.010053 34 H 2.411573 4.130464 3.107317 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611673 2.942314 37 H 4.824474 2.746861 2.727994 4.584370 2.163250 38 H 6.862317 5.077539 4.648186 2.673236 3.408985 39 H 6.175241 5.882384 4.631241 2.673440 3.409786 40 H 3.767088 4.026929 2.681443 4.593204 2.153046 41 H 4.889044 7.109841 6.235670 9.645630 6.838939 42 H 7.644930 10.048613 9.603722 13.823507 10.567166 43 H 6.510232 8.766095 8.639194 13.541786 9.826112 44 H 3.358538 5.079300 4.952740 9.799777 6.063224 45 H 2.559667 3.873054 3.486729 8.044826 4.416083 46 H 2.756278 4.797542 4.168464 8.517330 5.049759 47 H 2.702842 4.532562 4.420772 9.432608 5.596547 48 H 3.435154 5.726781 5.396695 10.188782 6.502493 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967761 8.999355 8.948746 7.848947 6.649159 27 C 8.626417 9.519904 9.267740 8.056522 6.988389 28 C 10.012713 10.904178 10.626536 9.394499 8.353493 29 C 10.779939 11.772547 11.621582 10.443291 9.318877 30 C 10.267471 11.363472 11.376515 10.290888 9.073309 31 C 8.911974 10.034651 10.110561 9.076330 7.823785 32 H 7.870870 8.303511 8.027283 7.276879 6.788495 33 H 9.013814 9.972195 10.032677 9.142563 8.093466 34 H 5.029117 5.919987 5.767524 4.660863 3.470306 35 H 6.798029 8.064152 8.383623 7.524475 6.151316 36 H 2.940063 4.261569 5.278895 5.290531 4.290619 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173519 8.950669 8.566805 7.304540 6.340145 42 H 11.858488 12.838624 12.658133 11.460018 10.359173 43 H 11.003514 12.152398 12.248222 11.207617 9.956458 44 H 7.008769 8.164225 8.485004 7.726912 6.498086 45 H 5.334787 6.432244 6.740320 6.042842 4.862289 46 H 6.414290 7.393186 7.255120 6.088669 4.861372 47 H 6.810863 7.960168 8.092010 7.109736 5.797925 48 H 7.817832 8.910151 8.888498 7.764005 6.487890 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409708 6.183887 6.968709 7.043654 33 H 3.030656 3.512065 3.879353 3.860338 3.416329 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062527 4.102169 36 H 7.271775 8.289728 9.586771 10.019102 9.199823 37 H 8.272274 9.072997 10.446415 11.099590 10.462159 38 H 9.974976 10.538954 11.924231 12.763898 12.310533 39 H 8.074734 8.095889 9.377887 10.519131 10.509571 40 H 5.839952 6.066696 7.409612 8.421506 8.264743 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978429 4.908929 4.961401 4.031809 45 H 3.453184 4.464926 5.683818 6.108721 5.414066 46 H 3.329985 3.685396 4.785849 5.490954 5.257437 47 H 4.009112 4.748892 5.679454 6.002245 5.433260 48 H 2.665062 3.207688 3.966854 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989119 4.939227 0.000000 35 H 2.822376 7.099864 4.712156 3.477652 0.000000 36 H 7.829595 8.735617 8.487385 5.170399 5.219458 37 H 9.082733 8.330963 9.187317 5.557959 6.815587 38 H 10.966902 9.052518 10.808171 6.942229 8.936792 39 H 9.373915 7.330064 9.424420 4.961397 8.060586 40 H 7.073556 6.440770 7.518523 2.702736 5.604247 41 H 3.371261 5.056071 4.098343 3.176402 4.531535 42 H 3.392062 7.725363 4.622340 6.934254 6.071689 43 H 2.137792 7.847882 3.938390 6.552724 4.573022 44 H 2.798018 5.163449 2.683095 3.642087 2.564056 45 H 4.096694 4.614385 3.792528 2.553044 3.056115 46 H 4.259933 7.311397 6.160070 2.614719 3.063811 47 H 4.433114 8.530622 6.745529 3.861262 2.517166 48 H 3.079326 7.764581 5.621796 3.716571 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324840 0.000000 38 H 4.726919 2.462429 0.000000 39 H 6.304293 4.963999 4.308053 0.000000 40 H 4.757457 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731395 9.990727 7.242111 5.376613 42 H 11.087236 12.184111 13.834465 11.493606 9.442167 43 H 9.715363 11.115023 13.068773 11.478051 9.187941 44 H 5.965131 7.011295 8.965124 8.253650 6.074893 45 H 4.771746 5.428798 7.244243 6.627693 4.575767 46 H 5.813795 6.860504 8.424265 6.308073 3.967234 47 H 5.432613 7.011644 8.900188 7.514960 5.116661 48 H 6.732036 8.111480 9.907129 8.017536 5.634209 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510633 0.000000 45 H 4.539419 7.164355 6.068057 1.773115 0.000000 46 H 3.523765 6.454823 6.092444 4.758597 4.400915 47 H 4.916920 6.925443 6.014080 4.910574 4.845285 48 H 3.563211 5.188127 4.585723 4.419878 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8433011263 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888924975 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000012 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2433 579. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000134 -0.000003047 -0.000001900 2 9 -0.000000481 -0.000001646 -0.000000902 3 9 0.000002085 0.000002597 0.000001297 4 8 0.000000635 0.000000652 0.000000319 5 7 -0.000002114 0.000000759 0.000000638 6 7 -0.000002103 0.000001392 0.000001476 7 7 -0.000003030 0.000002044 0.000001923 8 7 0.000000540 -0.000000886 -0.000000576 9 7 0.000000120 0.000002068 0.000001242 10 6 -0.000002711 0.000002370 0.000001807 11 6 -0.000002204 0.000001322 0.000001047 12 6 -0.000001571 -0.000000451 0.000000013 13 6 0.000000223 -0.000000203 -0.000000124 14 6 0.000000749 -0.000001375 -0.000000937 15 6 0.000002337 -0.000001144 -0.000001125 16 6 0.000000251 -0.000001522 -0.000001158 17 6 -0.000000378 -0.000002501 -0.000001534 18 6 -0.000000025 -0.000001407 -0.000000840 19 6 0.000000255 0.000001388 0.000001029 20 6 0.000000042 -0.000000672 -0.000000360 21 6 -0.000000680 -0.000000982 -0.000000570 22 6 -0.000000688 -0.000000299 -0.000000087 23 6 -0.000000010 0.000000808 0.000000421 24 6 0.000000826 0.000001134 0.000000494 25 6 0.000000763 0.000000422 0.000000156 26 6 0.000000443 0.000000177 0.000000016 27 6 0.000001205 0.000001246 0.000000542 28 6 0.000001499 0.000001507 0.000000748 29 6 0.000001098 0.000000826 0.000000327 30 6 0.000000463 -0.000000265 -0.000000282 31 6 0.000000105 -0.000000592 -0.000000331 32 1 -0.000003059 0.000003069 0.000002455 33 1 -0.000002318 0.000000634 0.000000842 34 1 0.000000523 0.000000457 0.000000222 35 1 0.000000348 -0.000001989 -0.000001344 36 1 -0.000000661 -0.000003136 -0.000001869 37 1 -0.000001278 -0.000001822 -0.000000955 38 1 -0.000001203 -0.000000609 -0.000000176 39 1 0.000001402 0.000001945 0.000001021 40 1 0.000001335 0.000000715 0.000000220 41 1 0.000001448 0.000001827 0.000000908 42 1 0.000001353 0.000001083 0.000000459 43 1 0.000000138 -0.000000872 -0.000000579 44 1 -0.000001845 -0.000000986 -0.000000399 45 1 -0.000001735 -0.000000618 -0.000000057 46 1 0.000002712 -0.000000455 -0.000000741 47 1 0.000002729 -0.000001962 -0.000001700 48 1 0.000002601 -0.000000998 -0.000001072 ------------------------------------------------------------------- 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 0.000000187 RMS 0.000000043 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= -4.50D-11 DEPred=-8.33D-12 R= 5.41D+00 Trust test= 5.41D+00 RLast= 5.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-2.98421659D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278074D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59041 D16 0.54157 0.00000 0.00000 0.00001 0.00001 0.54158 D17 1.48099 -0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94595 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00608 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98310 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07742 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33832 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32950 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02835 D73 2.85478 -0.00000 0.00000 -0.00002 -0.00002 2.85476 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28469 D75 -0.29983 -0.00000 0.00000 -0.00002 -0.00002 -0.29986 D76 2.84390 -0.00000 0.00000 -0.00002 -0.00002 2.84388 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 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=-8.321718D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995279 7.985001 6.707003 2 9 0 -2.013257 10.796948 2.824104 3 9 0 2.465014 9.474918 0.055345 4 8 0 1.049352 8.394187 4.508638 5 7 0 1.082622 11.161265 5.094712 6 7 0 2.109823 10.877160 5.921976 7 7 0 2.698276 12.493239 4.451691 8 7 0 -0.529508 7.361450 6.476905 9 7 0 3.814716 4.262517 11.911964 10 6 0 3.050871 11.702741 5.498304 11 6 0 1.451391 12.117217 4.223886 12 6 0 -0.144342 10.404385 5.144985 13 6 0 -0.083826 9.167761 4.205480 14 6 0 -1.387556 8.322381 4.373125 15 6 0 -1.376785 7.100101 3.447924 16 6 0 -1.519748 7.874606 5.800606 17 6 0 -2.201342 7.297045 8.062452 18 6 0 -0.888211 7.035642 7.764945 19 6 0 3.015734 4.734947 11.210629 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089902 6.416710 10.052587 22 6 0 0.857150 5.851907 10.892022 23 6 0 2.034200 5.314792 10.349162 24 6 0 2.251406 5.349779 8.964337 25 6 0 1.294761 5.913899 8.134127 26 6 0 0.063577 9.644274 2.769434 27 6 0 1.204427 9.322830 2.034228 28 6 0 1.351664 9.799488 0.739535 29 6 0 0.395587 10.598721 0.128779 30 6 0 -0.747994 10.925728 0.851695 31 6 0 -0.893003 10.448030 2.145213 32 1 0 4.024816 11.739427 5.967468 33 1 0 0.788518 12.504031 3.463091 34 1 0 0.848975 7.941034 5.352922 35 1 0 -2.242247 8.957259 4.125853 36 1 0 -2.739485 7.104890 8.980154 37 1 0 -0.985567 6.851424 10.484969 38 1 0 0.697401 5.831437 11.965107 39 1 0 3.163147 4.933087 8.548620 40 1 0 1.454039 5.936074 7.061420 41 1 0 1.973112 8.705239 2.482060 42 1 0 0.544979 10.954416 -0.884947 43 1 0 -1.528243 11.547341 0.425288 44 1 0 -0.975351 11.056830 4.874950 45 1 0 -0.275458 10.079373 6.178278 46 1 0 -0.498769 6.482912 3.651687 47 1 0 -2.274095 6.495429 3.601926 48 1 0 -1.346548 7.413049 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893701 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621610 4.241520 4.796238 0.000000 5 N 5.414555 3.856534 5.490901 2.828658 0.000000 6 N 5.919706 5.157813 6.042334 3.047504 1.349157 7 N 7.604420 5.265452 5.337840 4.418645 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352931 9 N 9.344760 12.619558 13.021914 8.917801 10.076308 10 C 7.199893 5.798034 5.910349 3.991496 2.080886 11 C 6.558502 3.963115 5.038443 3.755485 1.344683 12 C 4.052303 3.005568 5.794574 2.422961 1.442510 13 C 4.016602 2.878394 4.880015 1.405139 2.474953 14 C 2.854047 2.985708 5.900327 2.441730 3.831675 15 C 3.744885 3.802753 5.648785 2.947188 5.025300 16 C 1.735204 4.200380 7.172681 2.922229 4.251204 17 C 1.714895 6.302776 9.520072 4.939669 5.875720 18 C 2.541704 6.310710 8.753977 4.025336 5.294817 19 C 8.183995 11.505320 12.133053 7.885009 9.079588 20 C 3.979910 7.584071 9.423500 4.682784 5.989993 21 C 4.700393 8.668146 10.762206 5.995305 6.961762 22 C 6.075005 9.888577 11.538847 6.873697 7.864408 23 C 6.759512 10.151967 11.111027 6.675651 7.918080 24 C 6.290283 9.249944 9.820007 5.528707 7.079083 25 C 4.972986 7.936214 8.906013 4.399571 6.067775 26 C 5.254925 2.375896 3.627928 2.357818 2.957470 27 C 6.423561 3.626350 2.351210 2.647476 3.572288 28 C 7.602561 4.082040 1.346480 4.033906 4.571037 29 C 7.848728 3.620304 2.356024 4.946771 5.044696 30 C 6.926961 2.346885 3.614200 4.797123 4.627075 31 C 5.594283 1.355584 4.073177 3.684670 3.620959 32 H 7.995271 6.872214 6.520290 4.708736 3.122896 33 H 6.727683 3.342511 4.857870 4.248767 2.133473 34 H 4.075997 4.769018 5.747060 0.978935 3.239004 35 H 2.859139 2.265269 6.244622 3.361279 4.105007 36 H 2.450968 7.214960 10.599814 6.001002 6.794066 37 H 4.426847 8.678258 11.294525 6.499042 7.204651 38 H 6.776532 10.749972 12.579421 7.892432 8.703895 39 H 7.115613 9.692786 9.656673 5.724404 7.419452 40 H 4.911226 7.321549 7.913948 3.566901 5.595400 41 H 6.561538 4.514795 2.592937 2.248800 3.694724 42 H 8.887550 4.508484 2.599922 5.991654 6.007343 43 H 7.369016 2.559814 4.514188 5.767159 5.363691 44 H 4.107635 2.313170 6.129204 3.365008 2.072306 45 H 3.473237 3.845172 6.735418 2.717107 2.046701 46 H 4.221823 4.646447 5.538030 2.604614 5.144910 47 H 3.518584 4.379053 6.626820 3.933537 5.938517 48 H 4.646182 3.474807 4.927622 3.338422 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431053 6.391818 0.000000 9 N 9.085160 11.164538 7.616793 0.000000 10 C 1.321610 1.358164 5.711705 9.852686 0.000000 11 C 2.203357 1.322123 5.622933 11.242249 2.086688 12 C 2.430739 3.595059 3.343922 9.959351 3.466979 13 C 3.268104 4.342755 2.936114 9.932268 4.233656 14 C 4.599728 5.839200 2.466886 10.018993 5.691441 15 C 5.704695 6.833711 3.156091 10.326836 6.707644 16 C 4.712095 6.398677 1.304333 8.879887 5.969636 17 C 5.998750 8.002767 2.305024 7.760158 7.319204 18 C 5.209798 7.322971 1.376178 6.856056 6.514279 19 C 8.155814 10.294422 6.471120 1.163372 9.010108 20 C 5.577830 7.807473 2.454856 5.389419 6.800969 21 C 6.465010 8.721707 3.724418 4.831549 7.651671 22 C 7.178002 9.432651 4.867730 3.509080 8.254505 23 C 7.109545 9.314036 5.075015 2.592271 8.085192 24 C 6.310939 8.461247 4.238823 3.509214 7.280979 25 C 5.494716 7.669284 2.858276 4.832110 6.598650 26 C 3.955459 4.229448 4.394130 11.252565 4.539597 27 C 4.283721 4.257606 5.156639 11.401318 4.590550 28 C 5.347324 4.780142 6.511547 12.710147 5.399588 29 C 6.047914 5.251584 7.185710 13.808742 6.091074 30 C 5.820415 5.224351 6.662943 13.694753 6.051950 31 C 4.844074 4.732864 5.331291 12.482493 5.326505 32 H 2.100660 2.150703 6.337829 9.554337 1.081679 33 H 3.230893 2.150493 6.104622 12.184576 3.146808 34 H 3.245673 4.995468 1.870687 8.083820 4.361183 35 H 5.084544 6.084249 3.317759 10.924785 6.118692 36 H 6.862817 8.894410 3.349041 7.722185 8.172621 37 H 6.827071 9.044403 4.066041 5.637506 8.043316 38 H 7.998355 10.238874 5.828088 3.490270 9.046025 39 H 6.583370 8.611437 4.881050 3.490887 7.425985 40 H 5.112995 7.166256 2.511535 5.648130 6.184469 41 H 4.070498 4.330618 4.901802 10.585479 4.386833 42 H 6.984905 5.956876 8.262009 14.806540 6.898216 43 H 6.625575 5.913552 7.425714 14.613678 6.835782 44 H 3.262950 3.967108 4.052268 10.891602 4.125073 45 H 2.528185 4.201303 2.746056 9.134577 3.763263 46 H 5.591814 6.854570 2.958823 9.579587 6.576971 47 H 6.618228 7.837111 3.472619 10.541169 7.685546 48 H 6.028579 6.809862 4.157299 11.270436 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953194 2.505703 1.501892 2.481010 17 C 7.163177 4.732697 4.781181 3.914677 4.691753 18 C 6.620818 4.331969 4.226436 3.661896 4.345058 19 C 10.283951 8.883729 8.850380 8.888763 9.227554 20 C 7.323159 5.299769 5.225424 4.916012 5.463374 21 C 8.297296 6.323691 6.461964 6.129582 6.763480 22 C 9.169038 7.399761 7.522644 7.323794 7.871661 23 C 9.172331 7.598253 7.554882 7.514454 7.902483 24 C 8.301212 6.773189 6.532765 6.569447 6.830681 25 C 7.334553 5.583050 5.284164 5.209678 5.523109 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558678 3.558897 2.529422 3.631764 3.688051 28 C 4.185990 4.691687 3.804271 4.784156 4.697499 29 C 4.493378 5.048922 4.347064 5.135737 5.137934 30 C 4.198644 4.366754 3.844404 4.425712 4.665963 31 C 3.550105 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596356 7.553062 33 H 1.080664 2.847369 3.527439 4.801007 5.821618 34 H 4.367851 2.664209 1.921353 2.471335 3.047982 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081395 5.685943 5.839989 4.953253 5.697591 37 H 8.536305 6.468896 6.753558 6.299202 7.052297 38 H 10.000302 8.254359 8.482523 8.257726 8.857435 39 H 8.558339 7.242880 6.880274 7.044925 7.164079 40 H 6.801333 5.117943 4.578780 4.582145 4.735596 41 H 3.866231 3.802877 2.723067 3.875151 3.838121 42 H 5.317317 6.094078 5.431388 6.189477 6.109230 43 H 4.861308 5.049462 4.694528 5.099566 5.379332 44 H 2.727156 1.090495 2.193534 2.810508 4.225312 45 H 3.309752 1.091109 2.181672 2.753609 4.188534 46 H 5.989651 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590448 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032129 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942894 3.760036 2.451131 2.424764 25 C 4.148633 3.760447 2.481928 3.717060 1.403020 26 C 3.850538 6.217346 5.715417 10.201495 6.704822 27 C 4.868684 7.214052 6.515480 10.418053 7.307861 28 C 6.128997 8.515350 7.874787 11.750000 8.692423 29 C 6.577152 8.977097 8.523772 12.808450 9.494577 30 C 5.864867 8.202108 7.933817 12.641160 9.044729 31 C 4.514113 6.830387 6.574634 11.406108 7.713062 32 H 6.760685 7.930243 7.035222 8.807481 7.110783 33 H 5.676587 7.563471 7.156860 11.195691 8.010058 34 H 2.411572 4.130461 3.107315 7.020439 3.705658 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942312 37 H 4.824470 2.746867 2.727993 4.584371 2.163249 38 H 6.862315 5.077542 4.648186 2.673236 3.408985 39 H 6.175243 5.882381 4.631240 2.673440 3.409785 40 H 3.767090 4.026923 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645630 6.838939 42 H 7.644929 10.048612 9.603721 13.823508 10.567166 43 H 6.510230 8.766091 8.639192 13.541787 9.826111 44 H 3.358535 5.079292 4.952739 9.799785 6.063226 45 H 2.559666 3.873047 3.486728 8.044836 4.416087 46 H 2.756277 4.797543 4.168462 8.517319 5.049752 47 H 2.702844 4.532569 4.420773 9.432600 5.596544 48 H 3.435154 5.726784 5.396694 10.188773 6.502489 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967751 8.999347 8.948746 7.848956 6.649169 27 C 8.626407 9.519896 9.267741 8.056532 6.988400 28 C 10.012703 10.904170 10.626536 9.394509 8.353504 29 C 10.779929 11.772539 11.621582 10.443301 9.318887 30 C 10.267460 11.363464 11.376515 10.290897 9.073318 31 C 8.911963 10.034643 10.110561 9.076339 7.823794 32 H 7.870859 8.303507 8.027311 7.276937 6.788548 33 H 9.013798 9.972185 10.032689 9.142597 8.093498 34 H 5.029106 5.919979 5.767523 4.660873 3.470318 35 H 6.798026 8.064150 8.383623 7.524477 6.151319 36 H 2.940067 4.261571 5.278892 5.290525 4.290613 37 H 1.085425 2.135493 3.390970 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159207 1.085231 2.150504 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173510 8.950661 8.566805 7.304551 6.340158 42 H 11.858478 12.838615 12.658133 11.460028 10.359183 43 H 11.003503 12.152390 12.248222 11.207626 9.956466 44 H 7.008756 8.164217 8.485010 7.726932 6.498106 45 H 5.334773 6.432235 6.740328 6.042865 4.862315 46 H 6.414287 7.393182 7.255109 6.088654 4.861358 47 H 6.810868 7.960170 8.092003 7.109721 5.797910 48 H 7.817830 8.910147 8.888490 7.763994 6.487880 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505316 5.409705 6.183881 6.968701 7.043646 33 H 3.030662 3.512075 3.879361 3.860342 3.416329 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762007 4.048221 5.009261 5.062525 4.102167 36 H 7.271772 8.289727 9.586770 10.019100 9.199820 37 H 8.272255 9.072979 10.446397 11.099572 10.462140 38 H 9.974962 10.538940 11.924217 12.763884 12.310520 39 H 8.074752 8.095908 9.377906 10.519150 10.509587 40 H 5.839973 6.066719 7.409634 8.421526 8.264761 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740052 3.978427 4.908927 4.961398 4.031806 45 H 3.453183 4.464926 5.683818 6.108720 5.414065 46 H 3.329987 3.685401 4.785854 5.490959 5.257440 47 H 4.009112 4.748893 5.679456 6.002246 5.433259 48 H 2.665062 3.207688 3.966855 4.283290 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360997 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989130 4.939237 0.000000 35 H 2.822374 7.099865 4.712153 3.477652 0.000000 36 H 7.829592 8.735615 8.487374 5.170396 5.219459 37 H 9.082714 8.330926 9.187280 5.557941 6.815581 38 H 10.966889 9.052497 10.808149 6.942216 8.936789 39 H 9.373931 7.330149 9.424472 4.961414 8.060590 40 H 7.073574 6.440849 7.518574 2.702764 5.604252 41 H 3.371261 5.056071 4.098354 3.176403 4.531536 42 H 3.392062 7.725354 4.622343 6.934255 6.071687 43 H 2.137792 7.847873 3.938386 6.552724 4.573020 44 H 2.798014 5.163448 2.683089 3.642088 2.564054 45 H 4.096692 4.614387 3.792526 2.553048 3.056117 46 H 4.259935 7.311403 6.160077 2.614715 3.063811 47 H 4.433113 8.530626 6.745530 3.861260 2.517165 48 H 3.079326 7.764581 5.621799 3.716567 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726924 2.462430 0.000000 39 H 6.304286 4.964000 4.308053 0.000000 40 H 4.757448 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731378 9.990713 7.242131 5.376639 42 H 11.087235 12.184092 13.834451 11.493624 9.442187 43 H 9.715359 11.115004 13.068759 11.478067 9.187958 44 H 5.965124 7.011267 8.965108 8.253681 6.074926 45 H 4.771738 5.428766 7.244226 6.627728 4.575808 46 H 5.813796 6.860505 8.424263 6.308054 3.967212 47 H 5.432621 7.011656 8.900195 7.514938 5.116635 48 H 6.732040 8.111481 9.907127 8.017522 5.634195 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958045 4.510629 0.000000 45 H 4.539420 7.164354 6.068055 1.773115 0.000000 46 H 3.523770 6.454828 6.092447 4.758595 4.400916 47 H 4.916923 6.925444 6.014079 4.910571 4.845286 48 H 3.563210 5.188128 4.585724 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737404 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431409886 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887323572 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000010 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2041. Iteration 1 A*A^-1 deviation from orthogonality is 4.27D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1885. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2198 1152. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000299 -0.000002987 -0.000001844 2 9 -0.000000550 -0.000001608 -0.000000990 3 9 0.000002133 0.000002574 0.000001276 4 8 0.000000623 0.000000847 0.000000417 5 7 -0.000002044 0.000000628 0.000000899 6 7 -0.000002372 0.000001495 0.000001147 7 7 -0.000002666 0.000002247 0.000001777 8 7 0.000000355 -0.000000885 -0.000000685 9 7 0.000000153 0.000002048 0.000001283 10 6 -0.000002753 0.000002278 0.000002004 11 6 -0.000002545 0.000000956 0.000001179 12 6 -0.000001304 -0.000000298 -0.000000004 13 6 0.000000029 -0.000000148 -0.000000141 14 6 0.000000773 -0.000001250 -0.000000982 15 6 0.000002263 -0.000001205 -0.000001128 16 6 0.000000477 -0.000001740 -0.000001026 17 6 -0.000000333 -0.000002567 -0.000001568 18 6 0.000000071 -0.000001334 -0.000000892 19 6 0.000000093 0.000001491 0.000000877 20 6 0.000000036 -0.000000619 -0.000000469 21 6 -0.000000685 -0.000001049 -0.000000523 22 6 -0.000000669 -0.000000333 -0.000000089 23 6 0.000000149 0.000000731 0.000000459 24 6 0.000000808 0.000001141 0.000000620 25 6 0.000000775 0.000000468 0.000000150 26 6 0.000000553 0.000000125 0.000000010 27 6 0.000001141 0.000001210 0.000000620 28 6 0.000001416 0.000001577 0.000000713 29 6 0.000001125 0.000000792 0.000000332 30 6 0.000000426 -0.000000273 -0.000000207 31 6 0.000000187 -0.000000550 -0.000000452 32 1 -0.000002979 0.000003078 0.000002449 33 1 -0.000002322 0.000000709 0.000000781 34 1 0.000000583 0.000000448 0.000000172 35 1 0.000000353 -0.000002026 -0.000001316 36 1 -0.000000721 -0.000003107 -0.000001859 37 1 -0.000001293 -0.000001864 -0.000000942 38 1 -0.000001222 -0.000000630 -0.000000186 39 1 0.000001398 0.000001995 0.000001022 40 1 0.000001354 0.000000736 0.000000260 41 1 0.000001459 0.000001815 0.000000916 42 1 0.000001355 0.000001081 0.000000462 43 1 0.000000144 -0.000000873 -0.000000572 44 1 -0.000001844 -0.000001080 -0.000000294 45 1 -0.000001691 -0.000000630 -0.000000157 46 1 0.000002724 -0.000000452 -0.000000739 47 1 0.000002739 -0.000001960 -0.000001696 48 1 0.000002598 -0.000000999 -0.000001061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 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 0.000000168 RMS 0.000000041 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= 2.91D-11 DEPred=-8.32D-12 R=-3.50D+00 Trust test=-3.50D+00 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-3.00958683D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278083D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 -0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00001 -0.00001 2.59040 D16 0.54158 -0.00000 0.00000 -0.00001 -0.00001 0.54157 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00608 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07742 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32950 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02835 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85476 0.00000 0.00000 0.00002 0.00002 2.85478 D74 -0.28469 0.00000 0.00000 0.00002 0.00002 -0.28466 D75 -0.29986 0.00000 0.00000 0.00003 0.00003 -0.29983 D76 2.84388 0.00000 0.00000 0.00003 0.00003 2.84390 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 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 0.000020 0.000004 NO Predicted change in Energy=-8.670516D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995284 7.984994 6.707001 2 9 0 -2.013257 10.796956 2.824106 3 9 0 2.465005 9.474909 0.055339 4 8 0 1.049349 8.394186 4.508635 5 7 0 1.082629 11.161258 5.094714 6 7 0 2.109827 10.877148 5.921980 7 7 0 2.698295 12.493217 4.451689 8 7 0 -0.529510 7.361453 6.476906 9 7 0 3.814723 4.262538 11.911969 10 6 0 3.050882 11.702720 5.498306 11 6 0 1.451407 12.117203 4.223884 12 6 0 -0.144338 10.404385 5.144986 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387560 8.322385 4.373126 15 6 0 -1.376795 7.100106 3.447923 16 6 0 -1.519751 7.874608 5.800606 17 6 0 -2.201346 7.297037 8.062450 18 6 0 -0.888213 7.035641 7.764944 19 6 0 3.015739 4.734964 11.210632 20 6 0 0.111599 6.450096 8.664308 21 6 0 -0.089918 6.416682 10.052584 22 6 0 0.857136 5.851884 10.892020 23 6 0 2.034204 5.314804 10.349165 24 6 0 2.251424 5.349819 8.964343 25 6 0 1.294777 5.913934 8.134132 26 6 0 0.063573 9.644276 2.769433 27 6 0 1.204420 9.322827 2.034225 28 6 0 1.351658 9.799484 0.739532 29 6 0 0.395583 10.598720 0.128777 30 6 0 -0.747996 10.925732 0.851695 31 6 0 -0.893004 10.448035 2.145213 32 1 0 4.024827 11.739400 5.967471 33 1 0 0.788539 12.504021 3.463087 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957265 4.125857 36 1 0 -2.739491 7.104880 8.980150 37 1 0 -0.985597 6.851369 10.484965 38 1 0 0.697375 5.831391 11.965103 39 1 0 3.163179 4.933154 8.548628 40 1 0 1.454067 5.936130 7.061427 41 1 0 1.973104 8.705233 2.482056 42 1 0 0.544974 10.954414 -0.884949 43 1 0 -1.528243 11.547348 0.425290 44 1 0 -0.975345 11.056835 4.874954 45 1 0 -0.275454 10.079371 6.178278 46 1 0 -0.498779 6.482916 3.651681 47 1 0 -2.274105 6.495435 3.601928 48 1 0 -1.346561 7.413055 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893709 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621613 4.241520 4.796236 0.000000 5 N 5.414563 3.856538 5.490904 2.828654 0.000000 6 N 5.919711 5.157817 6.042342 3.047501 1.349156 7 N 7.604429 5.265458 5.337837 4.418634 2.190427 8 N 2.553779 5.229449 7.393939 2.726430 4.352926 9 N 9.344761 12.619557 13.021913 8.917801 10.076291 10 C 7.199899 5.798039 5.910354 3.991489 2.080886 11 C 6.558512 3.963121 5.038438 3.755475 1.344683 12 C 4.052312 3.005571 5.794575 2.422959 1.442509 13 C 4.016606 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744879 3.802753 5.648782 2.947189 5.025300 16 C 1.735205 4.200384 7.172679 2.922229 4.251204 17 C 1.714895 6.302782 9.520072 4.939671 5.875726 18 C 2.541705 6.310714 8.753977 4.025338 5.294815 19 C 8.183996 11.505320 12.133052 7.885009 9.079572 20 C 3.979910 7.584073 9.423500 4.682785 5.989987 21 C 4.700392 8.668156 10.762216 5.995317 6.961777 22 C 6.075004 9.888586 11.538856 6.873707 7.864417 23 C 6.759513 10.151968 11.111026 6.675652 7.918066 24 C 6.290285 9.249936 9.819996 5.528697 7.079048 25 C 4.972988 7.936206 8.906001 4.399558 6.067740 26 C 5.254928 2.375896 3.627928 2.357817 2.957472 27 C 6.423562 3.626350 2.351210 2.647475 3.572290 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848730 3.620304 2.356024 4.946770 5.044701 30 C 6.926965 2.346885 3.614200 4.797122 4.627080 31 C 5.594288 1.355584 4.073177 3.684670 3.620962 32 H 7.995275 6.872220 6.520296 4.708729 3.122896 33 H 6.727696 3.342518 4.857859 4.248757 2.133473 34 H 4.076000 4.769019 5.747059 0.978935 3.238997 35 H 2.859139 2.265272 6.244623 3.361279 4.105007 36 H 2.450967 7.214965 10.599814 6.001005 6.794072 37 H 4.426845 8.678278 11.294543 6.499062 7.204687 38 H 6.776531 10.749986 12.579436 7.892447 8.703915 39 H 7.115616 9.692772 9.656653 5.724384 7.419400 40 H 4.911231 7.321534 7.913925 3.566873 5.595345 41 H 6.561538 4.514795 2.592937 2.248799 3.694724 42 H 8.887553 4.508484 2.599922 5.991653 6.007348 43 H 7.369021 2.559813 4.514188 5.767159 5.363697 44 H 4.107646 2.313175 6.129207 3.365007 2.072307 45 H 3.473246 3.845174 6.735419 2.717105 2.046700 46 H 4.221819 4.646447 5.538024 2.604615 5.144908 47 H 3.518574 4.379056 6.626818 3.933538 5.938516 48 H 4.646177 3.474806 4.927621 3.338425 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431045 6.391810 0.000000 9 N 9.085137 11.164509 7.616794 0.000000 10 C 1.321610 1.358164 5.711695 9.852656 0.000000 11 C 2.203357 1.322124 5.622926 11.242228 2.086688 12 C 2.430738 3.595059 3.343920 9.959342 3.466979 13 C 3.268104 4.342751 2.936114 9.932267 4.233654 14 C 4.599727 5.839198 2.466887 10.018995 5.691438 15 C 5.704695 6.833707 3.156094 10.326845 6.707641 16 C 4.712093 6.398675 1.304333 8.879888 5.969633 17 C 5.998752 8.002772 2.305024 7.760159 7.319206 18 C 5.209794 7.322967 1.376178 6.856057 6.514273 19 C 8.155793 10.294396 6.471121 1.163372 9.010080 20 C 5.577819 7.807462 2.454856 5.389419 6.800956 21 C 6.465024 8.721722 3.724421 4.831549 7.651684 22 C 7.178009 9.432658 4.867732 3.509080 8.254511 23 C 7.109526 9.314014 5.075016 2.592271 8.085168 24 C 6.310894 8.461198 4.238822 3.509214 7.280927 25 C 5.494672 7.669238 2.858274 4.832110 6.598600 26 C 3.955463 4.229446 4.394130 11.252564 4.539599 27 C 4.283727 4.257602 5.156638 11.401317 4.590553 28 C 5.347331 4.780141 6.511547 12.710146 5.399593 29 C 6.047921 5.251587 7.185710 13.808741 6.091081 30 C 5.820421 5.224356 6.662943 13.694752 6.051957 31 C 4.844079 4.732867 5.331292 12.482491 5.326510 32 H 2.100660 2.150703 6.337817 9.554301 1.081679 33 H 3.230893 2.150493 6.104618 12.184557 3.146807 34 H 3.245666 4.995455 1.870688 8.083820 4.361172 35 H 5.084543 6.084250 3.317759 10.924785 6.118691 36 H 6.862820 8.894417 3.349041 7.722188 8.172624 37 H 6.827107 9.044442 4.066047 5.637504 8.043354 38 H 7.998376 10.238896 5.828091 3.490270 9.046047 39 H 6.583305 8.611364 4.881048 3.490887 7.425908 40 H 5.112927 7.166186 2.511531 5.648129 6.184394 41 H 4.070502 4.330610 4.901800 10.585478 4.386833 42 H 6.984914 5.956880 8.262009 14.806538 6.898224 43 H 6.625581 5.913560 7.425715 14.613677 6.835790 44 H 3.262949 3.967112 4.052266 10.891593 4.125074 45 H 2.528182 4.201303 2.746052 9.134566 3.763261 46 H 5.591812 6.854562 2.958828 9.579600 6.576965 47 H 6.618226 7.837107 3.472621 10.541179 7.685542 48 H 6.028581 6.809860 4.157302 11.270446 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325130 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811377 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953196 2.505704 1.501892 2.481009 17 C 7.163183 4.732704 4.781183 3.914677 4.691750 18 C 6.620817 4.331970 4.226437 3.661897 4.345059 19 C 10.283932 8.883720 8.850379 8.888764 9.227563 20 C 7.323152 5.299766 5.225424 4.916013 5.463378 21 C 8.297311 6.323705 6.461975 6.129586 6.763481 22 C 9.169047 7.399771 7.522652 7.323798 7.871663 23 C 9.172315 7.598247 7.554881 7.514456 7.902490 24 C 8.301172 6.773167 6.532754 6.569446 6.830693 25 C 7.334516 5.583027 5.284152 5.209677 5.523120 26 C 3.186987 2.502848 1.520204 2.534762 3.001301 27 C 3.558672 3.558898 2.529422 3.631763 3.688049 28 C 4.185987 4.691688 3.804271 4.784155 4.697497 29 C 4.493379 5.048924 4.347065 5.135737 5.137932 30 C 4.198647 4.366756 3.844404 4.425713 4.665962 31 C 3.550107 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596353 7.553058 33 H 1.080664 2.847370 3.527434 4.801006 5.821614 34 H 4.367841 2.664206 1.921353 2.471336 3.047985 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081403 5.685950 5.839992 4.953252 5.697587 37 H 8.536342 6.468926 6.753577 6.299209 7.052295 38 H 10.000323 8.254377 8.482536 8.257731 8.857436 39 H 8.558279 7.242846 6.880256 7.044923 7.164094 40 H 6.801273 5.117904 4.578756 4.582141 4.735613 41 H 3.866222 3.802878 2.723067 3.875150 3.838119 42 H 5.317319 6.094080 5.431388 6.189477 6.109228 43 H 4.861314 5.049465 4.694528 5.099568 5.379332 44 H 2.727160 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989644 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760450 2.481929 3.717060 1.403020 26 C 3.850539 6.217348 5.715419 10.201494 6.704822 27 C 4.868683 7.214053 6.515480 10.418052 7.307861 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977099 8.523773 12.808449 9.494578 30 C 5.864869 8.202112 7.933819 12.641159 9.044730 31 C 4.514116 6.830391 6.574636 11.406108 7.713063 32 H 6.760681 7.930243 7.035214 8.807448 7.110768 33 H 5.676589 7.563480 7.156861 11.195675 8.010053 34 H 2.411573 4.130464 3.107317 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611673 2.942314 37 H 4.824474 2.746861 2.727994 4.584371 2.163250 38 H 6.862317 5.077539 4.648187 2.673236 3.408985 39 H 6.175242 5.882384 4.631241 2.673440 3.409786 40 H 3.767088 4.026929 2.681443 4.593204 2.153046 41 H 4.889044 7.109841 6.235670 9.645630 6.838938 42 H 7.644930 10.048613 9.603722 13.823507 10.567166 43 H 6.510232 8.766095 8.639194 13.541786 9.826112 44 H 3.358538 5.079300 4.952740 9.799777 6.063224 45 H 2.559667 3.873054 3.486729 8.044826 4.416083 46 H 2.756278 4.797542 4.168465 8.517330 5.049759 47 H 2.702842 4.532562 4.420772 9.432609 5.596547 48 H 3.435154 5.726781 5.396695 10.188782 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410826 1.386597 0.000000 26 C 7.967761 8.999355 8.948746 7.848946 6.649158 27 C 8.626417 9.519904 9.267740 8.056521 6.988389 28 C 10.012713 10.904178 10.626536 9.394499 8.353493 29 C 10.779939 11.772547 11.621582 10.443291 9.318877 30 C 10.267471 11.363472 11.376515 10.290888 9.073308 31 C 8.911974 10.034651 10.110561 9.076330 7.823785 32 H 7.870870 8.303511 8.027282 7.276877 6.788494 33 H 9.013814 9.972195 10.032676 9.142562 8.093465 34 H 5.029117 5.919987 5.767524 4.660863 3.470306 35 H 6.798029 8.064152 8.383623 7.524475 6.151316 36 H 2.940063 4.261568 5.278895 5.290531 4.290619 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173520 8.950669 8.566805 7.304540 6.340145 42 H 11.858488 12.838624 12.658133 11.460018 10.359173 43 H 11.003514 12.152398 12.248222 11.207617 9.956457 44 H 7.008770 8.164225 8.485004 7.726912 6.498086 45 H 5.334788 6.432244 6.740320 6.042841 4.862289 46 H 6.414290 7.393187 7.255120 6.088670 4.861373 47 H 6.810863 7.960168 8.092010 7.109736 5.797926 48 H 7.817832 8.910151 8.888498 7.764005 6.487890 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409708 6.183887 6.968709 7.043654 33 H 3.030656 3.512065 3.879353 3.860338 3.416329 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062527 4.102169 36 H 7.271775 8.289728 9.586771 10.019102 9.199823 37 H 8.272274 9.072997 10.446416 11.099591 10.462159 38 H 9.974976 10.538954 11.924231 12.763898 12.310534 39 H 8.074734 8.095889 9.377887 10.519131 10.509570 40 H 5.839951 6.066696 7.409612 8.421506 8.264743 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740054 3.978429 4.908929 4.961401 4.031809 45 H 3.453184 4.464926 5.683818 6.108721 5.414066 46 H 3.329985 3.685396 4.785849 5.490954 5.257437 47 H 4.009112 4.748892 5.679454 6.002245 5.433260 48 H 2.665062 3.207688 3.966854 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989119 4.939227 0.000000 35 H 2.822376 7.099864 4.712156 3.477652 0.000000 36 H 7.829595 8.735617 8.487385 5.170399 5.219458 37 H 9.082733 8.330963 9.187317 5.557959 6.815587 38 H 10.966902 9.052519 10.808171 6.942229 8.936792 39 H 9.373914 7.330061 9.424419 4.961397 8.060586 40 H 7.073556 6.440768 7.518521 2.702735 5.604247 41 H 3.371261 5.056071 4.098342 3.176402 4.531535 42 H 3.392062 7.725364 4.622340 6.934254 6.071689 43 H 2.137792 7.847882 3.938390 6.552724 4.573022 44 H 2.798018 5.163449 2.683095 3.642086 2.564056 45 H 4.096694 4.614385 3.792528 2.553044 3.056115 46 H 4.259933 7.311397 6.160070 2.614719 3.063811 47 H 4.433114 8.530622 6.745529 3.861262 2.517166 48 H 3.079326 7.764581 5.621796 3.716571 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324839 0.000000 38 H 4.726919 2.462429 0.000000 39 H 6.304293 4.963999 4.308053 0.000000 40 H 4.757457 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731396 9.990727 7.242110 5.376613 42 H 11.087236 12.184112 13.834465 11.493605 9.442167 43 H 9.715363 11.115024 13.068773 11.478050 9.187941 44 H 5.965131 7.011296 8.965125 8.253650 6.074892 45 H 4.771746 5.428798 7.244244 6.627693 4.575766 46 H 5.813794 6.860504 8.424265 6.308073 3.967234 47 H 5.432613 7.011643 8.900188 7.514961 5.116662 48 H 6.732036 8.111480 9.907129 8.017536 5.634209 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510633 0.000000 45 H 4.539419 7.164355 6.068057 1.773115 0.000000 46 H 3.523765 6.454823 6.092444 4.758597 4.400915 47 H 4.916920 6.925443 6.014080 4.910574 4.845285 48 H 3.563211 5.188127 4.585723 4.419878 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8433029959 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888943668 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000010 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1521. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2390 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1521. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2238 199. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000132 -0.000003047 -0.000001906 2 9 -0.000000484 -0.000001646 -0.000000896 3 9 0.000002089 0.000002597 0.000001294 4 8 0.000000618 0.000000641 0.000000324 5 7 -0.000002013 0.000000735 0.000000708 6 7 -0.000002206 0.000001432 0.000001369 7 7 -0.000002951 0.000002122 0.000001890 8 7 0.000000513 -0.000000862 -0.000000606 9 7 0.000000175 0.000002035 0.000001290 10 6 -0.000002716 0.000002306 0.000001875 11 6 -0.000002331 0.000001234 0.000001070 12 6 -0.000001529 -0.000000398 0.000000025 13 6 0.000000221 -0.000000198 -0.000000131 14 6 0.000000745 -0.000001376 -0.000000935 15 6 0.000002339 -0.000001140 -0.000001126 16 6 0.000000291 -0.000001536 -0.000001149 17 6 -0.000000413 -0.000002493 -0.000001509 18 6 -0.000000018 -0.000001400 -0.000000885 19 6 -0.000000032 0.000001557 0.000000779 20 6 0.000000049 -0.000000680 -0.000000358 21 6 -0.000000676 -0.000000989 -0.000000494 22 6 -0.000000523 -0.000000378 -0.000000141 23 6 0.000000105 0.000000741 0.000000511 24 6 0.000000810 0.000001122 0.000000683 25 6 0.000000828 0.000000390 0.000000147 26 6 0.000000439 0.000000173 0.000000016 27 6 0.000001188 0.000001251 0.000000554 28 6 0.000001504 0.000001502 0.000000749 29 6 0.000001094 0.000000830 0.000000324 30 6 0.000000454 -0.000000263 -0.000000275 31 6 0.000000131 -0.000000612 -0.000000332 32 1 -0.000003043 0.000003080 0.000002454 33 1 -0.000002311 0.000000647 0.000000830 34 1 0.000000530 0.000000458 0.000000214 35 1 0.000000350 -0.000001992 -0.000001345 36 1 -0.000000665 -0.000003140 -0.000001857 37 1 -0.000001294 -0.000001810 -0.000000960 38 1 -0.000001224 -0.000000594 -0.000000208 39 1 0.000001365 0.000001962 0.000001007 40 1 0.000001323 0.000000719 0.000000206 41 1 0.000001449 0.000001828 0.000000905 42 1 0.000001355 0.000001083 0.000000456 43 1 0.000000138 -0.000000872 -0.000000580 44 1 -0.000001843 -0.000000992 -0.000000397 45 1 -0.000001740 -0.000000613 -0.000000073 46 1 0.000002711 -0.000000455 -0.000000742 47 1 0.000002729 -0.000001963 -0.000001701 48 1 0.000002602 -0.000000999 -0.000001072 ------------------------------------------------------------------- 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 0.000000188 RMS 0.000000042 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= -3.77D-11 DEPred=-8.67D-12 R= 4.35D+00 Trust test= 4.35D+00 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-3.26069602D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278074D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59041 D16 0.54157 0.00000 0.00000 0.00001 0.00001 0.54158 D17 1.48099 0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94595 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00608 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07742 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32950 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02835 D73 2.85478 -0.00000 0.00000 -0.00003 -0.00003 2.85476 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28469 D75 -0.29983 -0.00000 0.00000 -0.00003 -0.00003 -0.29986 D76 2.84390 -0.00000 0.00000 -0.00003 -0.00003 2.84388 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.458221D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995279 7.985001 6.707002 2 9 0 -2.013258 10.796947 2.824103 3 9 0 2.465014 9.474919 0.055345 4 8 0 1.049352 8.394187 4.508638 5 7 0 1.082621 11.161264 5.094713 6 7 0 2.109822 10.877160 5.921978 7 7 0 2.698276 12.493239 4.451693 8 7 0 -0.529508 7.361450 6.476905 9 7 0 3.814716 4.262517 11.911963 10 6 0 3.050870 11.702740 5.498307 11 6 0 1.451391 12.117216 4.223887 12 6 0 -0.144343 10.404385 5.144985 13 6 0 -0.083826 9.167761 4.205479 14 6 0 -1.387556 8.322380 4.373125 15 6 0 -1.376785 7.100100 3.447924 16 6 0 -1.519748 7.874606 5.800606 17 6 0 -2.201342 7.297045 8.062452 18 6 0 -0.888210 7.035642 7.764945 19 6 0 3.015734 4.734947 11.210628 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089900 6.416712 10.052587 22 6 0 0.857151 5.851909 10.892021 23 6 0 2.034201 5.314792 10.349162 24 6 0 2.251405 5.349778 8.964336 25 6 0 1.294760 5.913898 8.134127 26 6 0 0.063577 9.644274 2.769434 27 6 0 1.204427 9.322830 2.034228 28 6 0 1.351664 9.799488 0.739536 29 6 0 0.395587 10.598720 0.128779 30 6 0 -0.747995 10.925728 0.851695 31 6 0 -0.893003 10.448030 2.145212 32 1 0 4.024815 11.739426 5.967471 33 1 0 0.788519 12.504031 3.463091 34 1 0 0.848975 7.941034 5.352922 35 1 0 -2.242247 8.957258 4.125853 36 1 0 -2.739484 7.104891 8.980154 37 1 0 -0.985565 6.851427 10.484969 38 1 0 0.697404 5.831440 11.965107 39 1 0 3.163146 4.933084 8.548619 40 1 0 1.454037 5.936071 7.061419 41 1 0 1.973112 8.705240 2.482061 42 1 0 0.544980 10.954415 -0.884947 43 1 0 -1.528243 11.547341 0.425288 44 1 0 -0.975351 11.056831 4.874949 45 1 0 -0.275459 10.079373 6.178278 46 1 0 -0.498769 6.482912 3.651686 47 1 0 -2.274095 6.495428 3.601925 48 1 0 -1.346547 7.413048 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893701 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621610 4.241520 4.796238 0.000000 5 N 5.414554 3.856535 5.490901 2.828658 0.000000 6 N 5.919704 5.157814 6.042336 3.047503 1.349156 7 N 7.604419 5.265454 5.337841 4.418644 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352931 9 N 9.344760 12.619558 13.021913 8.917800 10.076307 10 C 7.199892 5.798035 5.910351 3.991496 2.080886 11 C 6.558501 3.963117 5.038443 3.755484 1.344683 12 C 4.052302 3.005568 5.794574 2.422961 1.442510 13 C 4.016602 2.878394 4.880015 1.405139 2.474953 14 C 2.854047 2.985708 5.900328 2.441730 3.831674 15 C 3.744885 3.802752 5.648785 2.947188 5.025300 16 C 1.735204 4.200380 7.172681 2.922228 4.251203 17 C 1.714895 6.302776 9.520072 4.939669 5.875719 18 C 2.541704 6.310710 8.753977 4.025336 5.294816 19 C 8.183995 11.505320 12.133052 7.885009 9.079587 20 C 3.979910 7.584071 9.423500 4.682784 5.989992 21 C 4.700393 8.668145 10.762205 5.995304 6.961760 22 C 6.075005 9.888577 11.538846 6.873696 7.864406 23 C 6.759512 10.151967 11.111026 6.675651 7.918079 24 C 6.290283 9.249944 9.820007 5.528708 7.079083 25 C 4.972986 7.936215 8.906014 4.399572 6.067775 26 C 5.254925 2.375896 3.627928 2.357818 2.957471 27 C 6.423561 3.626350 2.351210 2.647476 3.572288 28 C 7.602562 4.082040 1.346480 4.033906 4.571038 29 C 7.848728 3.620304 2.356024 4.946771 5.044697 30 C 6.926961 2.346885 3.614200 4.797123 4.627076 31 C 5.594283 1.355584 4.073177 3.684670 3.620959 32 H 7.995269 6.872215 6.520292 4.708736 3.122896 33 H 6.727683 3.342513 4.857869 4.248767 2.133473 34 H 4.075997 4.769018 5.747060 0.978935 3.239003 35 H 2.859139 2.265269 6.244622 3.361279 4.105007 36 H 2.450968 7.214960 10.599814 6.001002 6.794065 37 H 4.426847 8.678257 11.294524 6.499041 7.204648 38 H 6.776532 10.749972 12.579420 7.892431 8.703892 39 H 7.115613 9.692787 9.656674 5.724404 7.419453 40 H 4.911226 7.321550 7.913949 3.566903 5.595402 41 H 6.561538 4.514795 2.592937 2.248800 3.694724 42 H 8.887550 4.508484 2.599922 5.991654 6.007344 43 H 7.369016 2.559814 4.514188 5.767159 5.363693 44 H 4.107635 2.313170 6.129204 3.365008 2.072306 45 H 3.473235 3.845171 6.735418 2.717107 2.046701 46 H 4.221823 4.646447 5.538031 2.604615 5.144910 47 H 3.518584 4.379053 6.626820 3.933537 5.938517 48 H 4.646183 3.474807 4.927622 3.338422 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431052 6.391817 0.000000 9 N 9.085158 11.164535 7.616792 0.000000 10 C 1.321610 1.358164 5.711704 9.852683 0.000000 11 C 2.203357 1.322123 5.622932 11.242247 2.086688 12 C 2.430739 3.595059 3.343922 9.959351 3.466979 13 C 3.268104 4.342755 2.936114 9.932268 4.233656 14 C 4.599728 5.839200 2.466886 10.018993 5.691441 15 C 5.704695 6.833712 3.156091 10.326835 6.707644 16 C 4.712094 6.398676 1.304333 8.879887 5.969635 17 C 5.998748 8.002766 2.305024 7.760158 7.319202 18 C 5.209797 7.322969 1.376178 6.856056 6.514277 19 C 8.155812 10.294419 6.471120 1.163372 9.010105 20 C 5.577828 7.807471 2.454856 5.389418 6.800967 21 C 6.465006 8.721704 3.724418 4.831549 7.651667 22 C 7.177999 9.432647 4.867730 3.509079 8.254501 23 C 7.109543 9.314034 5.075015 2.592271 8.085189 24 C 6.310939 8.461246 4.238823 3.509213 7.280978 25 C 5.494716 7.669283 2.858277 4.832110 6.598649 26 C 3.955459 4.229449 4.394130 11.252564 4.539598 27 C 4.283722 4.257606 5.156638 11.401317 4.590552 28 C 5.347325 4.780143 6.511547 12.710146 5.399590 29 C 6.047915 5.251586 7.185710 13.808741 6.091076 30 C 5.820416 5.224353 6.662943 13.694752 6.051952 31 C 4.844075 4.732866 5.331291 12.482492 5.326507 32 H 2.100660 2.150703 6.337827 9.554334 1.081679 33 H 3.230893 2.150493 6.104622 12.184574 3.146808 34 H 3.245673 4.995467 1.870687 8.083819 4.361182 35 H 5.084544 6.084250 3.317759 10.924784 6.118692 36 H 6.862815 8.894408 3.349041 7.722185 8.172618 37 H 6.827066 9.044399 4.066041 5.637505 8.043311 38 H 7.998351 10.238869 5.828087 3.490270 9.046020 39 H 6.583371 8.611437 4.881050 3.490886 7.425985 40 H 5.112997 7.166257 2.511536 5.648129 6.184470 41 H 4.070498 4.330618 4.901802 10.585478 4.386834 42 H 6.984907 5.956878 8.262009 14.806539 6.898218 43 H 6.625576 5.913554 7.425714 14.613678 6.835784 44 H 3.262950 3.967108 4.052268 10.891603 4.125073 45 H 2.528185 4.201303 2.746056 9.134577 3.763263 46 H 5.591813 6.854570 2.958823 9.579586 6.576971 47 H 6.618227 7.837111 3.472619 10.541169 7.685545 48 H 6.028579 6.809863 4.157299 11.270435 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953194 2.505703 1.501892 2.481010 17 C 7.163176 4.732697 4.781180 3.914677 4.691754 18 C 6.620817 4.331969 4.226435 3.661896 4.345058 19 C 10.283949 8.883728 8.850379 8.888762 9.227554 20 C 7.323158 5.299769 5.225423 4.916012 5.463374 21 C 8.297293 6.323690 6.461964 6.129582 6.763480 22 C 9.169036 7.399760 7.522643 7.323794 7.871661 23 C 9.172329 7.598253 7.554881 7.514454 7.902482 24 C 8.301211 6.773190 6.532765 6.569447 6.830681 25 C 7.334553 5.583051 5.284165 5.209678 5.523108 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558678 3.558897 2.529422 3.631765 3.688051 28 C 4.185990 4.691687 3.804271 4.784156 4.697499 29 C 4.493379 5.048922 4.347064 5.135737 5.137934 30 C 4.198645 4.366754 3.844404 4.425712 4.665963 31 C 3.550106 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596355 7.553062 33 H 1.080664 2.847369 3.527439 4.801007 5.821618 34 H 4.367851 2.664209 1.921353 2.471335 3.047982 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081394 5.685943 5.839989 4.953253 5.697591 37 H 8.536302 6.468894 6.753557 6.299202 7.052297 38 H 10.000298 8.254358 8.482522 8.257726 8.857436 39 H 8.558339 7.242882 6.880275 7.044926 7.164079 40 H 6.801334 5.117945 4.578781 4.582145 4.735596 41 H 3.866230 3.802877 2.723067 3.875151 3.838121 42 H 5.317318 6.094078 5.431388 6.189477 6.109230 43 H 4.861310 5.049462 4.694528 5.099566 5.379332 44 H 2.727156 1.090495 2.193534 2.810509 4.225312 45 H 3.309752 1.091109 2.181672 2.753609 4.188534 46 H 5.989651 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726344 6.610086 5.692689 0.000000 20 C 3.590448 2.535598 1.466745 4.226046 0.000000 21 C 4.716913 3.032129 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942894 3.760036 2.451130 2.424764 25 C 4.148633 3.760447 2.481928 3.717060 1.403020 26 C 3.850538 6.217346 5.715417 10.201494 6.704822 27 C 4.868684 7.214052 6.515479 10.418053 7.307861 28 C 6.128997 8.515350 7.874786 11.749999 8.692423 29 C 6.577152 8.977097 8.523772 12.808449 9.494577 30 C 5.864867 8.202108 7.933817 12.641159 9.044729 31 C 4.514113 6.830387 6.574634 11.406108 7.713062 32 H 6.760684 7.930240 7.035219 8.807478 7.110780 33 H 5.676587 7.563471 7.156860 11.195690 8.010057 34 H 2.411572 4.130461 3.107314 7.020439 3.705658 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611670 2.942312 37 H 4.824470 2.746867 2.727993 4.584371 2.163249 38 H 6.862315 5.077542 4.648186 2.673236 3.408984 39 H 6.175243 5.882380 4.631240 2.673440 3.409785 40 H 3.767090 4.026923 2.681442 4.593205 2.153046 41 H 4.889045 7.109841 6.235671 9.645630 6.838939 42 H 7.644929 10.048612 9.603721 13.823507 10.567166 43 H 6.510230 8.766091 8.639191 13.541787 9.826111 44 H 3.358536 5.079293 4.952739 9.799786 6.063227 45 H 2.559666 3.873046 3.486728 8.044836 4.416087 46 H 2.756277 4.797543 4.168461 8.517318 5.049752 47 H 2.702844 4.532569 4.420773 9.432600 5.596545 48 H 3.435154 5.726784 5.396694 10.188772 6.502489 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967750 8.999346 8.948746 7.848957 6.649170 27 C 8.626406 9.519895 9.267740 8.056532 6.988401 28 C 10.012703 10.904169 10.626536 9.394509 8.353504 29 C 10.779928 11.772538 11.621582 10.443301 9.318888 30 C 10.267460 11.363463 11.376514 10.290898 9.073318 31 C 8.911962 10.034642 10.110560 9.076339 7.823794 32 H 7.870854 8.303502 8.027308 7.276935 6.788547 33 H 9.013797 9.972183 10.032688 9.142597 8.093498 34 H 5.029105 5.919978 5.767523 4.660873 3.470318 35 H 6.798026 8.064149 8.383623 7.524477 6.151319 36 H 2.940068 4.261571 5.278892 5.290525 4.290613 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173509 8.950660 8.566805 7.304551 6.340158 42 H 11.858477 12.838614 12.658133 11.460028 10.359184 43 H 11.003503 12.152389 12.248222 11.207626 9.956467 44 H 7.008756 8.164217 8.485011 7.726934 6.498108 45 H 5.334772 6.432234 6.740329 6.042867 4.862316 46 H 6.414288 7.393182 7.255109 6.088653 4.861357 47 H 6.810869 7.960171 8.092003 7.109720 5.797909 48 H 7.817831 8.910147 8.888489 7.763994 6.487880 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505317 5.409707 6.183883 6.968703 7.043649 33 H 3.030662 3.512074 3.879361 3.860342 3.416330 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062525 4.102167 36 H 7.271772 8.289727 9.586770 10.019100 9.199820 37 H 8.272254 9.072978 10.446396 11.099570 10.462139 38 H 9.974961 10.538939 11.924216 12.763883 12.310519 39 H 8.074753 8.095909 9.377907 10.519150 10.509588 40 H 5.839974 6.066720 7.409635 8.421527 8.264762 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961397 4.031805 45 H 3.453183 4.464926 5.683818 6.108720 5.414064 46 H 3.329987 3.685401 4.785854 5.490959 5.257440 47 H 4.009112 4.748894 5.679456 6.002246 5.433259 48 H 2.665062 3.207689 3.966855 4.283290 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360998 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989129 4.939236 0.000000 35 H 2.822374 7.099865 4.712154 3.477652 0.000000 36 H 7.829592 8.735612 8.487374 5.170395 5.219459 37 H 9.082713 8.330920 9.187278 5.557939 6.815581 38 H 10.966888 9.052491 10.808147 6.942215 8.936789 39 H 9.373931 7.330149 9.424472 4.961415 8.060590 40 H 7.073575 6.440850 7.518575 2.702766 5.604252 41 H 3.371261 5.056072 4.098353 3.176403 4.531536 42 H 3.392062 7.725357 4.622344 6.934255 6.071687 43 H 2.137792 7.847875 3.938387 6.552723 4.573020 44 H 2.798014 5.163448 2.683089 3.642088 2.564054 45 H 4.096692 4.614387 3.792526 2.553048 3.056116 46 H 4.259935 7.311403 6.160077 2.614715 3.063811 47 H 4.433113 8.530626 6.745531 3.861260 2.517165 48 H 3.079326 7.764581 5.621800 3.716567 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324854 0.000000 38 H 4.726925 2.462430 0.000000 39 H 6.304285 4.964000 4.308053 0.000000 40 H 4.757447 4.302352 4.962821 2.477660 0.000000 41 H 8.185041 8.731377 9.990712 7.242131 5.376640 42 H 11.087235 12.184091 13.834450 11.493624 9.442187 43 H 9.715359 11.115003 13.068758 11.478067 9.187958 44 H 5.965124 7.011266 8.965108 8.253683 6.074928 45 H 4.771738 5.428764 7.244225 6.627731 4.575811 46 H 5.813797 6.860505 8.424263 6.308053 3.967211 47 H 5.432621 7.011657 8.900196 7.514937 5.116634 48 H 6.732040 8.111481 9.907127 8.017521 5.634194 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958045 4.510629 0.000000 45 H 4.539420 7.164354 6.068055 1.773115 0.000000 46 H 3.523771 6.454828 6.092446 4.758596 4.400916 47 H 4.916923 6.925444 6.014078 4.910572 4.845286 48 H 3.563210 5.188128 4.585724 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737404 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431841504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887755202 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000011 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2783. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2047 94. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2783. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2254 856. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000309 -0.000002982 -0.000001845 2 9 -0.000000546 -0.000001608 -0.000000996 3 9 0.000002133 0.000002573 0.000001276 4 8 0.000000625 0.000000853 0.000000418 5 7 -0.000002052 0.000000648 0.000000872 6 7 -0.000002338 0.000001473 0.000001194 7 7 -0.000002715 0.000002221 0.000001774 8 7 0.000000361 -0.000000904 -0.000000653 9 7 0.000000154 0.000002047 0.000001286 10 6 -0.000002748 0.000002294 0.000001990 11 6 -0.000002506 0.000000995 0.000001161 12 6 -0.000001323 -0.000000313 -0.000000006 13 6 0.000000033 -0.000000167 -0.000000141 14 6 0.000000773 -0.000001248 -0.000000989 15 6 0.000002260 -0.000001205 -0.000001129 16 6 0.000000462 -0.000001731 -0.000001035 17 6 -0.000000303 -0.000002574 -0.000001579 18 6 0.000000074 -0.000001339 -0.000000866 19 6 0.000000174 0.000001444 0.000000945 20 6 0.000000019 -0.000000607 -0.000000483 21 6 -0.000000696 -0.000001042 -0.000000538 22 6 -0.000000744 -0.000000297 -0.000000072 23 6 0.000000146 0.000000732 0.000000463 24 6 0.000000810 0.000001148 0.000000538 25 6 0.000000754 0.000000479 0.000000137 26 6 0.000000560 0.000000127 0.000000006 27 6 0.000001147 0.000001207 0.000000617 28 6 0.000001416 0.000001577 0.000000717 29 6 0.000001129 0.000000791 0.000000328 30 6 0.000000422 -0.000000271 -0.000000204 31 6 0.000000171 -0.000000541 -0.000000453 32 1 -0.000002986 0.000003074 0.000002446 33 1 -0.000002311 0.000000699 0.000000796 34 1 0.000000584 0.000000450 0.000000169 35 1 0.000000352 -0.000002026 -0.000001315 36 1 -0.000000718 -0.000003105 -0.000001867 37 1 -0.000001286 -0.000001869 -0.000000945 38 1 -0.000001222 -0.000000631 -0.000000176 39 1 0.000001411 0.000001990 0.000001019 40 1 0.000001355 0.000000736 0.000000265 41 1 0.000001459 0.000001815 0.000000916 42 1 0.000001355 0.000001081 0.000000462 43 1 0.000000143 -0.000000873 -0.000000572 44 1 -0.000001850 -0.000001081 -0.000000293 45 1 -0.000001691 -0.000000631 -0.000000146 46 1 0.000002727 -0.000000452 -0.000000739 47 1 0.000002740 -0.000001958 -0.000001695 48 1 0.000002598 -0.000000999 -0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003105 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 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= 4.14D-11 DEPred=-9.46D-12 R=-4.38D+00 Trust test=-4.38D+00 RLast= 5.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-3.16197972D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278084D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002006 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00000 -0.00000 2.59040 D16 0.54158 -0.00000 0.00000 -0.00001 -0.00001 0.54157 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00608 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07742 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33832 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32950 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02835 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85476 0.00000 0.00000 0.00002 0.00002 2.85478 D74 -0.28469 0.00000 0.00000 0.00002 0.00002 -0.28466 D75 -0.29986 0.00000 0.00000 0.00003 0.00003 -0.29983 D76 2.84388 0.00000 0.00000 0.00003 0.00003 2.84390 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.141815D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995284 7.984995 6.707001 2 9 0 -2.013257 10.796956 2.824105 3 9 0 2.465005 9.474910 0.055340 4 8 0 1.049349 8.394186 4.508635 5 7 0 1.082629 11.161258 5.094714 6 7 0 2.109827 10.877149 5.921980 7 7 0 2.698295 12.493218 4.451689 8 7 0 -0.529510 7.361453 6.476906 9 7 0 3.814723 4.262538 11.911969 10 6 0 3.050882 11.702721 5.498306 11 6 0 1.451407 12.117203 4.223884 12 6 0 -0.144338 10.404385 5.144986 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387560 8.322385 4.373126 15 6 0 -1.376795 7.100106 3.447923 16 6 0 -1.519751 7.874607 5.800606 17 6 0 -2.201346 7.297037 8.062450 18 6 0 -0.888213 7.035641 7.764944 19 6 0 3.015739 4.734963 11.210632 20 6 0 0.111599 6.450096 8.664308 21 6 0 -0.089917 6.416683 10.052584 22 6 0 0.857136 5.851885 10.892020 23 6 0 2.034204 5.314803 10.349164 24 6 0 2.251424 5.349819 8.964343 25 6 0 1.294777 5.913933 8.134132 26 6 0 0.063573 9.644276 2.769433 27 6 0 1.204420 9.322827 2.034225 28 6 0 1.351658 9.799484 0.739532 29 6 0 0.395583 10.598720 0.128777 30 6 0 -0.747996 10.925732 0.851695 31 6 0 -0.893004 10.448035 2.145213 32 1 0 4.024827 11.739401 5.967471 33 1 0 0.788538 12.504021 3.463087 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957265 4.125857 36 1 0 -2.739490 7.104880 8.980150 37 1 0 -0.985596 6.851370 10.484965 38 1 0 0.697376 5.831392 11.965103 39 1 0 3.163179 4.933152 8.548628 40 1 0 1.454067 5.936129 7.061427 41 1 0 1.973104 8.705233 2.482056 42 1 0 0.544975 10.954414 -0.884949 43 1 0 -1.528243 11.547348 0.425290 44 1 0 -0.975345 11.056834 4.874954 45 1 0 -0.275454 10.079371 6.178278 46 1 0 -0.498779 6.482916 3.651681 47 1 0 -2.274105 6.495435 3.601928 48 1 0 -1.346561 7.413055 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893708 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621613 4.241521 4.796236 0.000000 5 N 5.414563 3.856538 5.490904 2.828654 0.000000 6 N 5.919710 5.157817 6.042342 3.047501 1.349156 7 N 7.604429 5.265458 5.337836 4.418634 2.190427 8 N 2.553779 5.229449 7.393939 2.726431 4.352926 9 N 9.344761 12.619557 13.021913 8.917800 10.076291 10 C 7.199899 5.798039 5.910354 3.991489 2.080886 11 C 6.558512 3.963121 5.038438 3.755475 1.344683 12 C 4.052311 3.005571 5.794575 2.422959 1.442509 13 C 4.016606 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744880 3.802753 5.648782 2.947189 5.025300 16 C 1.735205 4.200384 7.172679 2.922229 4.251204 17 C 1.714895 6.302782 9.520072 4.939671 5.875725 18 C 2.541705 6.310714 8.753977 4.025338 5.294815 19 C 8.183996 11.505320 12.133052 7.885009 9.079572 20 C 3.979910 7.584073 9.423500 4.682785 5.989987 21 C 4.700392 8.668156 10.762215 5.995317 6.961777 22 C 6.075004 9.888586 11.538856 6.873707 7.864417 23 C 6.759513 10.151968 11.111026 6.675652 7.918066 24 C 6.290285 9.249936 9.819996 5.528697 7.079049 25 C 4.972988 7.936206 8.906002 4.399559 6.067741 26 C 5.254928 2.375896 3.627928 2.357817 2.957472 27 C 6.423562 3.626350 2.351210 2.647475 3.572289 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848730 3.620304 2.356024 4.946770 5.044701 30 C 6.926965 2.346885 3.614200 4.797122 4.627080 31 C 5.594288 1.355584 4.073177 3.684670 3.620962 32 H 7.995275 6.872220 6.520296 4.708729 3.122896 33 H 6.727696 3.342518 4.857859 4.248757 2.133473 34 H 4.076000 4.769019 5.747059 0.978935 3.238997 35 H 2.859139 2.265272 6.244623 3.361279 4.105007 36 H 2.450967 7.214965 10.599814 6.001005 6.794072 37 H 4.426845 8.678278 11.294542 6.499062 7.204686 38 H 6.776531 10.749985 12.579435 7.892447 8.703915 39 H 7.115616 9.692772 9.656653 5.724384 7.419401 40 H 4.911230 7.321534 7.913926 3.566874 5.595346 41 H 6.561538 4.514795 2.592937 2.248799 3.694724 42 H 8.887553 4.508484 2.599922 5.991653 6.007348 43 H 7.369021 2.559813 4.514188 5.767159 5.363697 44 H 4.107645 2.313175 6.129207 3.365007 2.072307 45 H 3.473246 3.845174 6.735419 2.717105 2.046700 46 H 4.221819 4.646447 5.538024 2.604615 5.144908 47 H 3.518575 4.379056 6.626818 3.933538 5.938516 48 H 4.646177 3.474806 4.927621 3.338425 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431045 6.391810 0.000000 9 N 9.085137 11.164510 7.616794 0.000000 10 C 1.321610 1.358164 5.711696 9.852657 0.000000 11 C 2.203357 1.322124 5.622926 11.242228 2.086688 12 C 2.430738 3.595059 3.343920 9.959342 3.466979 13 C 3.268104 4.342751 2.936114 9.932267 4.233654 14 C 4.599727 5.839198 2.466887 10.018995 5.691438 15 C 5.704695 6.833707 3.156094 10.326844 6.707641 16 C 4.712093 6.398675 1.304333 8.879888 5.969633 17 C 5.998752 8.002772 2.305024 7.760159 7.319206 18 C 5.209794 7.322967 1.376178 6.856057 6.514273 19 C 8.155793 10.294396 6.471121 1.163372 9.010080 20 C 5.577820 7.807462 2.454856 5.389419 6.800957 21 C 6.465023 8.721721 3.724421 4.831549 7.651684 22 C 7.178009 9.432657 4.867732 3.509079 8.254511 23 C 7.109527 9.314014 5.075016 2.592271 8.085168 24 C 6.310895 8.461199 4.238822 3.509214 7.280927 25 C 5.494673 7.669239 2.858274 4.832110 6.598601 26 C 3.955463 4.229446 4.394131 11.252564 4.539599 27 C 4.283727 4.257601 5.156638 11.401317 4.590553 28 C 5.347331 4.780140 6.511547 12.710146 5.399593 29 C 6.047921 5.251587 7.185710 13.808741 6.091081 30 C 5.820421 5.224356 6.662943 13.694751 6.051957 31 C 4.844079 4.732867 5.331292 12.482491 5.326510 32 H 2.100660 2.150703 6.337818 9.554302 1.081679 33 H 3.230893 2.150493 6.104618 12.184557 3.146808 34 H 3.245666 4.995456 1.870688 8.083820 4.361172 35 H 5.084544 6.084250 3.317759 10.924785 6.118691 36 H 6.862820 8.894416 3.349041 7.722188 8.172624 37 H 6.827106 9.044441 4.066047 5.637504 8.043353 38 H 7.998376 10.238895 5.828091 3.490270 9.046046 39 H 6.583306 8.611365 4.881048 3.490887 7.425909 40 H 5.112928 7.166187 2.511531 5.648129 6.184395 41 H 4.070502 4.330610 4.901800 10.585478 4.386833 42 H 6.984913 5.956879 8.262009 14.806538 6.898223 43 H 6.625581 5.913559 7.425715 14.613677 6.835790 44 H 3.262949 3.967112 4.052266 10.891593 4.125074 45 H 2.528182 4.201303 2.746052 9.134566 3.763261 46 H 5.591812 6.854562 2.958828 9.579599 6.576965 47 H 6.618226 7.837107 3.472621 10.541178 7.685542 48 H 6.028581 6.809860 4.157302 11.270446 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325130 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811377 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953196 2.505704 1.501892 2.481009 17 C 7.163183 4.732703 4.781183 3.914677 4.691750 18 C 6.620817 4.331970 4.226437 3.661897 4.345059 19 C 10.283932 8.883720 8.850378 8.888764 9.227562 20 C 7.323152 5.299766 5.225424 4.916013 5.463378 21 C 8.297311 6.323705 6.461975 6.129586 6.763481 22 C 9.169046 7.399770 7.522652 7.323798 7.871663 23 C 9.172315 7.598247 7.554881 7.514456 7.902490 24 C 8.301173 6.773168 6.532755 6.569447 6.830693 25 C 7.334516 5.583027 5.284152 5.209677 5.523120 26 C 3.186987 2.502848 1.520204 2.534762 3.001301 27 C 3.558672 3.558898 2.529422 3.631763 3.688049 28 C 4.185987 4.691688 3.804271 4.784155 4.697497 29 C 4.493379 5.048924 4.347065 5.135737 5.137933 30 C 4.198647 4.366756 3.844404 4.425713 4.665962 31 C 3.550107 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596353 7.553058 33 H 1.080664 2.847370 3.527434 4.801006 5.821614 34 H 4.367841 2.664207 1.921353 2.471336 3.047985 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081403 5.685950 5.839992 4.953252 5.697587 37 H 8.536341 6.468926 6.753577 6.299209 7.052295 38 H 10.000323 8.254377 8.482536 8.257731 8.857436 39 H 8.558280 7.242847 6.880256 7.044923 7.164094 40 H 6.801275 5.117905 4.578757 4.582141 4.735613 41 H 3.866222 3.802878 2.723067 3.875150 3.838119 42 H 5.317319 6.094080 5.431388 6.189477 6.109229 43 H 4.861314 5.049465 4.694528 5.099568 5.379332 44 H 2.727159 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989644 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760450 2.481929 3.717060 1.403020 26 C 3.850539 6.217348 5.715419 10.201494 6.704822 27 C 4.868683 7.214053 6.515480 10.418052 7.307861 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977099 8.523773 12.808449 9.494578 30 C 5.864869 8.202111 7.933819 12.641159 9.044730 31 C 4.514116 6.830391 6.574636 11.406107 7.713063 32 H 6.760681 7.930243 7.035214 8.807448 7.110768 33 H 5.676589 7.563480 7.156861 11.195675 8.010053 34 H 2.411573 4.130464 3.107317 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611673 2.942314 37 H 4.824474 2.746861 2.727994 4.584370 2.163250 38 H 6.862317 5.077539 4.648186 2.673236 3.408985 39 H 6.175241 5.882384 4.631241 2.673440 3.409786 40 H 3.767088 4.026929 2.681443 4.593204 2.153046 41 H 4.889044 7.109841 6.235670 9.645630 6.838938 42 H 7.644930 10.048613 9.603722 13.823507 10.567166 43 H 6.510232 8.766095 8.639194 13.541786 9.826112 44 H 3.358538 5.079299 4.952740 9.799777 6.063224 45 H 2.559667 3.873053 3.486729 8.044826 4.416083 46 H 2.756278 4.797542 4.168465 8.517330 5.049759 47 H 2.702842 4.532562 4.420772 9.432608 5.596547 48 H 3.435154 5.726781 5.396695 10.188782 6.502493 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967761 8.999355 8.948746 7.848947 6.649159 27 C 8.626417 9.519904 9.267740 8.056522 6.988389 28 C 10.012713 10.904178 10.626536 9.394499 8.353493 29 C 10.779939 11.772547 11.621582 10.443291 9.318877 30 C 10.267471 11.363472 11.376515 10.290888 9.073309 31 C 8.911974 10.034651 10.110561 9.076330 7.823785 32 H 7.870870 8.303511 8.027283 7.276878 6.788495 33 H 9.013814 9.972195 10.032676 9.142563 8.093466 34 H 5.029117 5.919987 5.767524 4.660863 3.470306 35 H 6.798028 8.064152 8.383623 7.524475 6.151316 36 H 2.940063 4.261568 5.278895 5.290531 4.290619 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173519 8.950669 8.566805 7.304540 6.340145 42 H 11.858488 12.838624 12.658133 11.460018 10.359173 43 H 11.003514 12.152398 12.248222 11.207617 9.956458 44 H 7.008769 8.164225 8.485004 7.726912 6.498086 45 H 5.334787 6.432244 6.740320 6.042841 4.862289 46 H 6.414290 7.393186 7.255120 6.088669 4.861372 47 H 6.810863 7.960168 8.092010 7.109736 5.797925 48 H 7.817832 8.910151 8.888498 7.764005 6.487890 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409708 6.183887 6.968709 7.043654 33 H 3.030656 3.512065 3.879353 3.860338 3.416329 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009262 5.062527 4.102169 36 H 7.271775 8.289728 9.586771 10.019102 9.199823 37 H 8.272274 9.072997 10.446415 11.099590 10.462159 38 H 9.974976 10.538954 11.924231 12.763898 12.310533 39 H 8.074734 8.095889 9.377887 10.519131 10.509571 40 H 5.839952 6.066696 7.409612 8.421506 8.264743 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740054 3.978429 4.908929 4.961401 4.031810 45 H 3.453184 4.464926 5.683818 6.108721 5.414066 46 H 3.329985 3.685396 4.785849 5.490954 5.257437 47 H 4.009112 4.748892 5.679454 6.002246 5.433260 48 H 2.665062 3.207688 3.966855 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989119 4.939227 0.000000 35 H 2.822376 7.099864 4.712156 3.477652 0.000000 36 H 7.829595 8.735617 8.487384 5.170399 5.219458 37 H 9.082733 8.330962 9.187317 5.557959 6.815587 38 H 10.966902 9.052518 10.808171 6.942229 8.936792 39 H 9.373915 7.330063 9.424420 4.961397 8.060586 40 H 7.073556 6.440769 7.518522 2.702736 5.604247 41 H 3.371261 5.056071 4.098342 3.176401 4.531535 42 H 3.392062 7.725363 4.622340 6.934254 6.071689 43 H 2.137792 7.847882 3.938390 6.552724 4.573022 44 H 2.798018 5.163449 2.683095 3.642086 2.564056 45 H 4.096694 4.614385 3.792528 2.553044 3.056115 46 H 4.259933 7.311396 6.160070 2.614719 3.063811 47 H 4.433114 8.530622 6.745529 3.861262 2.517166 48 H 3.079326 7.764581 5.621796 3.716571 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324840 0.000000 38 H 4.726919 2.462429 0.000000 39 H 6.304293 4.963999 4.308053 0.000000 40 H 4.757457 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731395 9.990727 7.242110 5.376613 42 H 11.087236 12.184111 13.834465 11.493606 9.442167 43 H 9.715363 11.115023 13.068773 11.478051 9.187941 44 H 5.965131 7.011295 8.965124 8.253650 6.074893 45 H 4.771746 5.428797 7.244243 6.627693 4.575767 46 H 5.813795 6.860504 8.424265 6.308073 3.967234 47 H 5.432613 7.011644 8.900188 7.514960 5.116661 48 H 6.732036 8.111480 9.907129 8.017536 5.634209 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510633 0.000000 45 H 4.539419 7.164355 6.068057 1.773115 0.000000 46 H 3.523765 6.454823 6.092444 4.758597 4.400915 47 H 4.916920 6.925444 6.014080 4.910574 4.845285 48 H 3.563211 5.188127 4.585723 4.419879 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8433144865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7889058570 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000011 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2390 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 985. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2390 71. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000094 -0.000003057 -0.000001907 2 9 -0.000000475 -0.000001650 -0.000000897 3 9 0.000002085 0.000002598 0.000001296 4 8 0.000000632 0.000000634 0.000000318 5 7 -0.000002102 0.000000769 0.000000644 6 7 -0.000002108 0.000001389 0.000001465 7 7 -0.000003033 0.000002054 0.000001922 8 7 0.000000536 -0.000000858 -0.000000624 9 7 0.000000110 0.000002073 0.000001233 10 6 -0.000002715 0.000002363 0.000001814 11 6 -0.000002208 0.000001313 0.000001041 12 6 -0.000001578 -0.000000444 0.000000017 13 6 0.000000223 -0.000000203 -0.000000127 14 6 0.000000747 -0.000001381 -0.000000918 15 6 0.000002341 -0.000001141 -0.000001124 16 6 0.000000239 -0.000001513 -0.000001178 17 6 -0.000000406 -0.000002491 -0.000001522 18 6 -0.000000041 -0.000001419 -0.000000816 19 6 0.000000268 0.000001380 0.000001041 20 6 0.000000050 -0.000000679 -0.000000353 21 6 -0.000000676 -0.000000985 -0.000000546 22 6 -0.000000683 -0.000000300 -0.000000092 23 6 -0.000000022 0.000000814 0.000000412 24 6 0.000000827 0.000001133 0.000000501 25 6 0.000000781 0.000000413 0.000000153 26 6 0.000000441 0.000000178 0.000000015 27 6 0.000001197 0.000001250 0.000000548 28 6 0.000001506 0.000001501 0.000000749 29 6 0.000001097 0.000000828 0.000000323 30 6 0.000000459 -0.000000264 -0.000000282 31 6 0.000000108 -0.000000601 -0.000000317 32 1 -0.000003058 0.000003071 0.000002457 33 1 -0.000002317 0.000000633 0.000000842 34 1 0.000000526 0.000000459 0.000000219 35 1 0.000000353 -0.000001990 -0.000001345 36 1 -0.000000661 -0.000003139 -0.000001863 37 1 -0.000001281 -0.000001819 -0.000000956 38 1 -0.000001203 -0.000000608 -0.000000179 39 1 0.000001399 0.000001945 0.000001020 40 1 0.000001333 0.000000715 0.000000212 41 1 0.000001448 0.000001828 0.000000906 42 1 0.000001354 0.000001084 0.000000457 43 1 0.000000138 -0.000000872 -0.000000580 44 1 -0.000001841 -0.000000981 -0.000000402 45 1 -0.000001736 -0.000000616 -0.000000059 46 1 0.000002709 -0.000000455 -0.000000743 47 1 0.000002730 -0.000001962 -0.000001701 48 1 0.000002602 -0.000000999 -0.000001072 ------------------------------------------------------------------- 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 0.000000186 RMS 0.000000046 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= -4.23D-11 DEPred=-9.14D-12 R= 4.63D+00 Trust test= 4.63D+00 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-3.35953177D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278074D-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 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59041 D16 0.54157 0.00000 0.00000 0.00001 0.00001 0.54158 D17 1.48099 -0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94595 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03068 -0.00000 0.00000 -0.00000 -0.00000 1.03068 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00608 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07742 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33832 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32950 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02835 D73 2.85478 -0.00000 0.00000 -0.00002 -0.00002 2.85476 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28469 D75 -0.29983 -0.00000 0.00000 -0.00003 -0.00003 -0.29986 D76 2.84390 -0.00000 0.00000 -0.00003 -0.00003 2.84388 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.067849D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995279 7.985002 6.707003 2 9 0 -2.013257 10.796947 2.824104 3 9 0 2.465014 9.474918 0.055345 4 8 0 1.049352 8.394187 4.508638 5 7 0 1.082621 11.161265 5.094712 6 7 0 2.109822 10.877161 5.921976 7 7 0 2.698275 12.493240 4.451691 8 7 0 -0.529508 7.361450 6.476905 9 7 0 3.814716 4.262515 11.911963 10 6 0 3.050870 11.702742 5.498305 11 6 0 1.451390 12.117217 4.223886 12 6 0 -0.144342 10.404385 5.144985 13 6 0 -0.083826 9.167761 4.205480 14 6 0 -1.387556 8.322380 4.373125 15 6 0 -1.376785 7.100100 3.447924 16 6 0 -1.519748 7.874606 5.800606 17 6 0 -2.201341 7.297046 8.062453 18 6 0 -0.888211 7.035643 7.764945 19 6 0 3.015733 4.734946 11.210628 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089901 6.416711 10.052587 22 6 0 0.857151 5.851908 10.892022 23 6 0 2.034200 5.314792 10.349162 24 6 0 2.251405 5.349777 8.964337 25 6 0 1.294760 5.913898 8.134127 26 6 0 0.063577 9.644274 2.769434 27 6 0 1.204427 9.322830 2.034228 28 6 0 1.351665 9.799488 0.739536 29 6 0 0.395588 10.598720 0.128779 30 6 0 -0.747994 10.925728 0.851695 31 6 0 -0.893003 10.448030 2.145213 32 1 0 4.024815 11.739429 5.967469 33 1 0 0.788518 12.504031 3.463091 34 1 0 0.848975 7.941034 5.352922 35 1 0 -2.242247 8.957258 4.125853 36 1 0 -2.739484 7.104891 8.980154 37 1 0 -0.985565 6.851426 10.484970 38 1 0 0.697403 5.831439 11.965107 39 1 0 3.163146 4.933084 8.548619 40 1 0 1.454037 5.936072 7.061420 41 1 0 1.973112 8.705239 2.482061 42 1 0 0.544980 10.954415 -0.884947 43 1 0 -1.528243 11.547341 0.425288 44 1 0 -0.975351 11.056830 4.874949 45 1 0 -0.275458 10.079373 6.178278 46 1 0 -0.498768 6.482912 3.651687 47 1 0 -2.274095 6.495428 3.601926 48 1 0 -1.346547 7.413048 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893701 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621610 4.241520 4.796238 0.000000 5 N 5.414554 3.856534 5.490901 2.828658 0.000000 6 N 5.919705 5.157813 6.042335 3.047504 1.349156 7 N 7.604420 5.265452 5.337840 4.418645 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352931 9 N 9.344760 12.619559 13.021913 8.917801 10.076309 10 C 7.199893 5.798034 5.910350 3.991497 2.080886 11 C 6.558501 3.963115 5.038443 3.755485 1.344683 12 C 4.052302 3.005568 5.794574 2.422961 1.442510 13 C 4.016602 2.878394 4.880015 1.405139 2.474953 14 C 2.854047 2.985708 5.900327 2.441730 3.831675 15 C 3.744885 3.802752 5.648785 2.947188 5.025300 16 C 1.735204 4.200380 7.172681 2.922229 4.251204 17 C 1.714895 6.302776 9.520072 4.939669 5.875720 18 C 2.541704 6.310710 8.753977 4.025336 5.294817 19 C 8.183995 11.505321 12.133053 7.885009 9.079589 20 C 3.979910 7.584071 9.423500 4.682784 5.989994 21 C 4.700393 8.668145 10.762206 5.995305 6.961762 22 C 6.075005 9.888577 11.538847 6.873697 7.864408 23 C 6.759512 10.151967 11.111027 6.675651 7.918080 24 C 6.290283 9.249944 9.820007 5.528708 7.079085 25 C 4.972986 7.936214 8.906014 4.399571 6.067776 26 C 5.254925 2.375896 3.627928 2.357818 2.957470 27 C 6.423561 3.626350 2.351210 2.647476 3.572288 28 C 7.602561 4.082040 1.346480 4.033906 4.571037 29 C 7.848727 3.620304 2.356024 4.946771 5.044696 30 C 6.926961 2.346885 3.614200 4.797123 4.627075 31 C 5.594283 1.355584 4.073177 3.684670 3.620959 32 H 7.995270 6.872214 6.520291 4.708737 3.122896 33 H 6.727682 3.342512 4.857870 4.248767 2.133473 34 H 4.075997 4.769018 5.747060 0.978935 3.239004 35 H 2.859139 2.265269 6.244622 3.361279 4.105007 36 H 2.450968 7.214960 10.599814 6.001002 6.794065 37 H 4.426847 8.678258 11.294524 6.499041 7.204650 38 H 6.776532 10.749972 12.579421 7.892432 8.703894 39 H 7.115613 9.692787 9.656674 5.724404 7.419454 40 H 4.911226 7.321549 7.913949 3.566902 5.595402 41 H 6.561538 4.514795 2.592937 2.248800 3.694724 42 H 8.887550 4.508484 2.599922 5.991654 6.007343 43 H 7.369016 2.559814 4.514188 5.767159 5.363692 44 H 4.107634 2.313170 6.129204 3.365008 2.072306 45 H 3.473236 3.845171 6.735418 2.717107 2.046701 46 H 4.221823 4.646447 5.538031 2.604614 5.144910 47 H 3.518585 4.379053 6.626820 3.933537 5.938517 48 H 4.646183 3.474807 4.927621 3.338422 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431053 6.391819 0.000000 9 N 9.085161 11.164539 7.616793 0.000000 10 C 1.321610 1.358164 5.711705 9.852687 0.000000 11 C 2.203357 1.322123 5.622933 11.242250 2.086688 12 C 2.430739 3.595059 3.343922 9.959352 3.466979 13 C 3.268104 4.342755 2.936114 9.932268 4.233656 14 C 4.599728 5.839200 2.466886 10.018993 5.691441 15 C 5.704695 6.833712 3.156090 10.326835 6.707644 16 C 4.712095 6.398677 1.304333 8.879887 5.969636 17 C 5.998750 8.002767 2.305024 7.760158 7.319203 18 C 5.209798 7.322971 1.376178 6.856056 6.514279 19 C 8.155815 10.294423 6.471120 1.163372 9.010109 20 C 5.577830 7.807473 2.454856 5.389419 6.800970 21 C 6.465009 8.721707 3.724418 4.831549 7.651670 22 C 7.178002 9.432650 4.867730 3.509080 8.254505 23 C 7.109546 9.314037 5.075015 2.592271 8.085193 24 C 6.310941 8.461248 4.238823 3.509214 7.280981 25 C 5.494717 7.669285 2.858276 4.832110 6.598651 26 C 3.955459 4.229448 4.394130 11.252565 4.539598 27 C 4.283721 4.257606 5.156638 11.401318 4.590551 28 C 5.347324 4.780142 6.511547 12.710147 5.399589 29 C 6.047914 5.251585 7.185710 13.808742 6.091075 30 C 5.820415 5.224351 6.662943 13.694753 6.051950 31 C 4.844074 4.732864 5.331291 12.482493 5.326505 32 H 2.100660 2.150703 6.337829 9.554339 1.081679 33 H 3.230893 2.150493 6.104622 12.184577 3.146808 34 H 3.245674 4.995468 1.870687 8.083820 4.361184 35 H 5.084544 6.084249 3.317759 10.924785 6.118692 36 H 6.862816 8.894409 3.349041 7.722185 8.172620 37 H 6.827069 9.044402 4.066041 5.637506 8.043314 38 H 7.998355 10.238873 5.828088 3.490270 9.046024 39 H 6.583373 8.611439 4.881050 3.490887 7.425988 40 H 5.112998 7.166259 2.511536 5.648130 6.184471 41 H 4.070498 4.330618 4.901802 10.585479 4.386834 42 H 6.984906 5.956876 8.262009 14.806540 6.898216 43 H 6.625575 5.913552 7.425714 14.613678 6.835782 44 H 3.262950 3.967108 4.052268 10.891603 4.125073 45 H 2.528185 4.201303 2.746057 9.134577 3.763263 46 H 5.591814 6.854571 2.958823 9.579586 6.576971 47 H 6.618228 7.837111 3.472619 10.541169 7.685546 48 H 6.028579 6.809862 4.157299 11.270435 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953194 2.505703 1.501892 2.481010 17 C 7.163176 4.732697 4.781180 3.914677 4.691754 18 C 6.620818 4.331969 4.226436 3.661896 4.345058 19 C 10.283952 8.883729 8.850380 8.888763 9.227553 20 C 7.323160 5.299769 5.225424 4.916012 5.463374 21 C 8.297295 6.323691 6.461964 6.129582 6.763480 22 C 9.169038 7.399761 7.522643 7.323794 7.871660 23 C 9.172332 7.598254 7.554882 7.514454 7.902482 24 C 8.301213 6.773190 6.532765 6.569447 6.830681 25 C 7.334554 5.583051 5.284164 5.209678 5.523108 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558678 3.558897 2.529422 3.631764 3.688051 28 C 4.185990 4.691687 3.804271 4.784156 4.697499 29 C 4.493378 5.048922 4.347064 5.135737 5.137934 30 C 4.198644 4.366754 3.844404 4.425712 4.665963 31 C 3.550105 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596356 7.553062 33 H 1.080664 2.847369 3.527439 4.801007 5.821618 34 H 4.367852 2.664209 1.921353 2.471335 3.047981 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081394 5.685943 5.839989 4.953253 5.697591 37 H 8.536304 6.468895 6.753557 6.299202 7.052297 38 H 10.000301 8.254359 8.482522 8.257726 8.857435 39 H 8.558341 7.242882 6.880274 7.044925 7.164078 40 H 6.801335 5.117945 4.578780 4.582145 4.735595 41 H 3.866231 3.802877 2.723067 3.875151 3.838121 42 H 5.317317 6.094078 5.431388 6.189477 6.109230 43 H 4.861308 5.049462 4.694528 5.099566 5.379332 44 H 2.727156 1.090495 2.193534 2.810508 4.225312 45 H 3.309752 1.091109 2.181672 2.753609 4.188534 46 H 5.989651 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590448 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032129 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942894 3.760036 2.451131 2.424764 25 C 4.148633 3.760447 2.481928 3.717060 1.403020 26 C 3.850538 6.217346 5.715417 10.201495 6.704822 27 C 4.868684 7.214052 6.515480 10.418053 7.307861 28 C 6.128997 8.515350 7.874786 11.750000 8.692423 29 C 6.577152 8.977097 8.523772 12.808450 9.494577 30 C 5.864867 8.202108 7.933817 12.641160 9.044729 31 C 4.514113 6.830387 6.574634 11.406109 7.713062 32 H 6.760685 7.930242 7.035221 8.807482 7.110784 33 H 5.676587 7.563471 7.156860 11.195692 8.010058 34 H 2.411572 4.130461 3.107315 7.020439 3.705658 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942312 37 H 4.824470 2.746867 2.727993 4.584371 2.163249 38 H 6.862315 5.077542 4.648186 2.673236 3.408985 39 H 6.175243 5.882381 4.631240 2.673440 3.409785 40 H 3.767090 4.026923 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645630 6.838939 42 H 7.644929 10.048612 9.603721 13.823508 10.567166 43 H 6.510230 8.766091 8.639191 13.541788 9.826111 44 H 3.358535 5.079292 4.952739 9.799786 6.063227 45 H 2.559666 3.873046 3.486728 8.044837 4.416087 46 H 2.756277 4.797543 4.168461 8.517318 5.049752 47 H 2.702844 4.532569 4.420773 9.432599 5.596544 48 H 3.435154 5.726784 5.396694 10.188772 6.502489 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967750 8.999347 8.948746 7.848957 6.649170 27 C 8.626407 9.519895 9.267741 8.056532 6.988401 28 C 10.012703 10.904169 10.626536 9.394509 8.353504 29 C 10.779929 11.772538 11.621582 10.443301 9.318887 30 C 10.267460 11.363463 11.376515 10.290898 9.073318 31 C 8.911963 10.034642 10.110561 9.076339 7.823794 32 H 7.870858 8.303506 8.027312 7.276939 6.788550 33 H 9.013798 9.972185 10.032690 9.142598 8.093499 34 H 5.029106 5.919978 5.767523 4.660873 3.470318 35 H 6.798026 8.064150 8.383623 7.524477 6.151319 36 H 2.940068 4.261571 5.278892 5.290525 4.290613 37 H 1.085425 2.135493 3.390970 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159207 1.085231 2.150504 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173510 8.950660 8.566805 7.304551 6.340158 42 H 11.858478 12.838615 12.658133 11.460028 10.359184 43 H 11.003503 12.152390 12.248222 11.207626 9.956466 44 H 7.008756 8.164217 8.485011 7.726933 6.498107 45 H 5.334773 6.432235 6.740329 6.042867 4.862316 46 H 6.414287 7.393181 7.255109 6.088653 4.861357 47 H 6.810869 7.960170 8.092002 7.109720 5.797909 48 H 7.817830 8.910146 8.888489 7.763993 6.487879 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505316 5.409706 6.183881 6.968702 7.043647 33 H 3.030662 3.512075 3.879361 3.860342 3.416329 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762007 4.048221 5.009261 5.062525 4.102167 36 H 7.271772 8.289727 9.586770 10.019100 9.199820 37 H 8.272255 9.072978 10.446396 11.099571 10.462139 38 H 9.974962 10.538939 11.924216 12.763884 12.310519 39 H 8.074752 8.095909 9.377907 10.519150 10.509588 40 H 5.839973 6.066720 7.409634 8.421526 8.264762 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961398 4.031806 45 H 3.453183 4.464926 5.683818 6.108720 5.414064 46 H 3.329987 3.685401 4.785854 5.490959 5.257440 47 H 4.009112 4.748893 5.679456 6.002246 5.433259 48 H 2.665062 3.207688 3.966855 4.283290 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360997 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989131 4.939237 0.000000 35 H 2.822374 7.099865 4.712153 3.477652 0.000000 36 H 7.829592 8.735614 8.487373 5.170396 5.219459 37 H 9.082713 8.330924 9.187279 5.557940 6.815581 38 H 10.966888 9.052496 10.808149 6.942216 8.936789 39 H 9.373931 7.330152 9.424474 4.961415 8.060590 40 H 7.073574 6.440852 7.518575 2.702765 5.604252 41 H 3.371261 5.056071 4.098354 3.176403 4.531536 42 H 3.392062 7.725355 4.622343 6.934255 6.071687 43 H 2.137792 7.847873 3.938386 6.552723 4.573019 44 H 2.798014 5.163448 2.683089 3.642088 2.564054 45 H 4.096692 4.614387 3.792526 2.553048 3.056117 46 H 4.259935 7.311403 6.160077 2.614715 3.063811 47 H 4.433113 8.530627 6.745530 3.861260 2.517165 48 H 3.079326 7.764581 5.621799 3.716566 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324854 0.000000 38 H 4.726925 2.462430 0.000000 39 H 6.304286 4.964000 4.308053 0.000000 40 H 4.757448 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731377 9.990713 7.242131 5.376640 42 H 11.087235 12.184092 13.834450 11.493624 9.442187 43 H 9.715359 11.115004 13.068759 11.478067 9.187958 44 H 5.965123 7.011266 8.965108 8.253683 6.074928 45 H 4.771738 5.428765 7.244225 6.627730 4.575810 46 H 5.813797 6.860505 8.424263 6.308053 3.967211 47 H 5.432621 7.011657 8.900196 7.514937 5.116634 48 H 6.732040 8.111481 9.907127 8.017521 5.634194 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958045 4.510629 0.000000 45 H 4.539420 7.164354 6.068055 1.773115 0.000000 46 H 3.523771 6.454828 6.092447 4.758595 4.400916 47 H 4.916923 6.925444 6.014079 4.910571 4.845286 48 H 3.563210 5.188128 4.585724 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737404 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431385902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887299587 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000010 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1392 186. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2948 892. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000333 -0.000002979 -0.000001839 2 9 -0.000000555 -0.000001605 -0.000000994 3 9 0.000002131 0.000002574 0.000001278 4 8 0.000000625 0.000000859 0.000000416 5 7 -0.000002051 0.000000615 0.000000894 6 7 -0.000002369 0.000001498 0.000001155 7 7 -0.000002663 0.000002238 0.000001778 8 7 0.000000363 -0.000000910 -0.000000642 9 7 0.000000160 0.000002045 0.000001290 10 6 -0.000002750 0.000002285 0.000001998 11 6 -0.000002541 0.000000968 0.000001185 12 6 -0.000001300 -0.000000303 -0.000000006 13 6 0.000000031 -0.000000148 -0.000000138 14 6 0.000000775 -0.000001247 -0.000000997 15 6 0.000002260 -0.000001207 -0.000001129 16 6 0.000000484 -0.000001746 -0.000001007 17 6 -0.000000308 -0.000002575 -0.000001580 18 6 0.000000082 -0.000001324 -0.000000912 19 6 0.000000087 0.000001495 0.000000871 20 6 0.000000031 -0.000000613 -0.000000475 21 6 -0.000000689 -0.000001046 -0.000000544 22 6 -0.000000674 -0.000000332 -0.000000085 23 6 0.000000156 0.000000727 0.000000463 24 6 0.000000807 0.000001141 0.000000612 25 6 0.000000758 0.000000475 0.000000152 26 6 0.000000554 0.000000124 0.000000012 27 6 0.000001148 0.000001207 0.000000614 28 6 0.000001412 0.000001582 0.000000710 29 6 0.000001124 0.000000790 0.000000337 30 6 0.000000429 -0.000000274 -0.000000208 31 6 0.000000184 -0.000000543 -0.000000464 32 1 -0.000002980 0.000003075 0.000002447 33 1 -0.000002324 0.000000708 0.000000780 34 1 0.000000579 0.000000447 0.000000175 35 1 0.000000349 -0.000002025 -0.000001316 36 1 -0.000000721 -0.000003105 -0.000001865 37 1 -0.000001290 -0.000001866 -0.000000942 38 1 -0.000001222 -0.000000631 -0.000000183 39 1 0.000001401 0.000001995 0.000001023 40 1 0.000001355 0.000000736 0.000000266 41 1 0.000001460 0.000001813 0.000000918 42 1 0.000001354 0.000001080 0.000000464 43 1 0.000000145 -0.000000874 -0.000000571 44 1 -0.000001847 -0.000001084 -0.000000293 45 1 -0.000001691 -0.000000631 -0.000000155 46 1 0.000002726 -0.000000452 -0.000000738 47 1 0.000002737 -0.000001960 -0.000001695 48 1 0.000002598 -0.000000998 -0.000001061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003105 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 0.000000182 RMS 0.000000044 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= 5.37D-11 DEPred=-9.07D-12 R=-5.92D+00 Trust test=-5.92D+00 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-3.36549762D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278084D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00001 -0.00001 2.59040 D16 0.54158 -0.00000 0.00000 -0.00001 -0.00001 0.54157 D17 1.48100 0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00608 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07742 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32950 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02835 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85476 0.00000 0.00000 0.00002 0.00002 2.85478 D74 -0.28469 0.00000 0.00000 0.00002 0.00002 -0.28466 D75 -0.29986 0.00000 0.00000 0.00003 0.00003 -0.29983 D76 2.84388 0.00000 0.00000 0.00003 0.00003 2.84390 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.408481D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995284 7.984994 6.707001 2 9 0 -2.013257 10.796956 2.824106 3 9 0 2.465005 9.474909 0.055340 4 8 0 1.049349 8.394186 4.508635 5 7 0 1.082629 11.161258 5.094714 6 7 0 2.109827 10.877148 5.921980 7 7 0 2.698295 12.493217 4.451689 8 7 0 -0.529510 7.361453 6.476906 9 7 0 3.814723 4.262538 11.911969 10 6 0 3.050882 11.702720 5.498306 11 6 0 1.451407 12.117203 4.223884 12 6 0 -0.144338 10.404385 5.144986 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387560 8.322385 4.373126 15 6 0 -1.376795 7.100106 3.447923 16 6 0 -1.519751 7.874607 5.800606 17 6 0 -2.201346 7.297037 8.062450 18 6 0 -0.888213 7.035641 7.764944 19 6 0 3.015739 4.734964 11.210632 20 6 0 0.111599 6.450096 8.664308 21 6 0 -0.089918 6.416682 10.052584 22 6 0 0.857136 5.851884 10.892020 23 6 0 2.034204 5.314804 10.349165 24 6 0 2.251424 5.349820 8.964343 25 6 0 1.294777 5.913934 8.134132 26 6 0 0.063573 9.644276 2.769433 27 6 0 1.204420 9.322827 2.034225 28 6 0 1.351658 9.799484 0.739532 29 6 0 0.395583 10.598720 0.128777 30 6 0 -0.747996 10.925732 0.851695 31 6 0 -0.893004 10.448035 2.145213 32 1 0 4.024827 11.739400 5.967471 33 1 0 0.788539 12.504021 3.463087 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957265 4.125857 36 1 0 -2.739490 7.104880 8.980150 37 1 0 -0.985597 6.851368 10.484965 38 1 0 0.697375 5.831391 11.965103 39 1 0 3.163179 4.933154 8.548628 40 1 0 1.454067 5.936131 7.061427 41 1 0 1.973104 8.705233 2.482056 42 1 0 0.544974 10.954414 -0.884949 43 1 0 -1.528243 11.547348 0.425290 44 1 0 -0.975345 11.056834 4.874954 45 1 0 -0.275454 10.079371 6.178278 46 1 0 -0.498779 6.482916 3.651681 47 1 0 -2.274105 6.495435 3.601928 48 1 0 -1.346561 7.413055 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893709 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621613 4.241521 4.796236 0.000000 5 N 5.414563 3.856538 5.490904 2.828654 0.000000 6 N 5.919711 5.157817 6.042342 3.047501 1.349156 7 N 7.604429 5.265458 5.337836 4.418633 2.190427 8 N 2.553779 5.229449 7.393939 2.726431 4.352926 9 N 9.344761 12.619557 13.021913 8.917801 10.076291 10 C 7.199899 5.798039 5.910354 3.991489 2.080886 11 C 6.558512 3.963121 5.038438 3.755475 1.344683 12 C 4.052312 3.005571 5.794575 2.422959 1.442509 13 C 4.016606 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744879 3.802753 5.648782 2.947190 5.025300 16 C 1.735205 4.200384 7.172679 2.922229 4.251204 17 C 1.714895 6.302782 9.520072 4.939671 5.875726 18 C 2.541705 6.310714 8.753977 4.025338 5.294815 19 C 8.183996 11.505320 12.133052 7.885009 9.079572 20 C 3.979910 7.584073 9.423500 4.682785 5.989987 21 C 4.700392 8.668157 10.762216 5.995317 6.961777 22 C 6.075004 9.888586 11.538856 6.873707 7.864417 23 C 6.759513 10.151968 11.111026 6.675652 7.918066 24 C 6.290285 9.249936 9.819996 5.528697 7.079048 25 C 4.972989 7.936206 8.906001 4.399558 6.067740 26 C 5.254928 2.375896 3.627928 2.357817 2.957472 27 C 6.423562 3.626350 2.351210 2.647475 3.572290 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848730 3.620304 2.356024 4.946770 5.044701 30 C 6.926965 2.346885 3.614200 4.797122 4.627080 31 C 5.594288 1.355584 4.073177 3.684670 3.620963 32 H 7.995275 6.872220 6.520296 4.708729 3.122896 33 H 6.727696 3.342518 4.857859 4.248757 2.133473 34 H 4.076000 4.769019 5.747059 0.978935 3.238997 35 H 2.859139 2.265272 6.244623 3.361279 4.105007 36 H 2.450967 7.214965 10.599814 6.001005 6.794072 37 H 4.426845 8.678278 11.294543 6.499062 7.204687 38 H 6.776531 10.749986 12.579436 7.892447 8.703915 39 H 7.115616 9.692772 9.656653 5.724384 7.419400 40 H 4.911231 7.321534 7.913925 3.566873 5.595345 41 H 6.561538 4.514795 2.592937 2.248799 3.694724 42 H 8.887553 4.508484 2.599922 5.991653 6.007348 43 H 7.369021 2.559813 4.514188 5.767159 5.363697 44 H 4.107646 2.313175 6.129207 3.365007 2.072307 45 H 3.473246 3.845174 6.735419 2.717105 2.046700 46 H 4.221819 4.646447 5.538024 2.604615 5.144908 47 H 3.518574 4.379056 6.626818 3.933538 5.938516 48 H 4.646177 3.474806 4.927621 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431045 6.391809 0.000000 9 N 9.085137 11.164509 7.616794 0.000000 10 C 1.321610 1.358164 5.711695 9.852656 0.000000 11 C 2.203357 1.322124 5.622926 11.242227 2.086688 12 C 2.430738 3.595059 3.343920 9.959342 3.466979 13 C 3.268104 4.342751 2.936114 9.932267 4.233654 14 C 4.599727 5.839198 2.466887 10.018995 5.691438 15 C 5.704695 6.833707 3.156094 10.326845 6.707641 16 C 4.712093 6.398675 1.304333 8.879888 5.969633 17 C 5.998752 8.002772 2.305024 7.760159 7.319206 18 C 5.209793 7.322967 1.376178 6.856057 6.514273 19 C 8.155793 10.294396 6.471121 1.163372 9.010080 20 C 5.577819 7.807462 2.454856 5.389419 6.800956 21 C 6.465023 8.721722 3.724421 4.831549 7.651684 22 C 7.178009 9.432657 4.867732 3.509080 8.254511 23 C 7.109526 9.314014 5.075016 2.592271 8.085168 24 C 6.310894 8.461198 4.238822 3.509214 7.280926 25 C 5.494672 7.669238 2.858274 4.832110 6.598600 26 C 3.955463 4.229446 4.394131 11.252564 4.539599 27 C 4.283727 4.257601 5.156638 11.401317 4.590553 28 C 5.347331 4.780140 6.511547 12.710146 5.399593 29 C 6.047921 5.251587 7.185710 13.808741 6.091081 30 C 5.820421 5.224356 6.662943 13.694752 6.051957 31 C 4.844079 4.732867 5.331292 12.482491 5.326510 32 H 2.100660 2.150703 6.337817 9.554301 1.081679 33 H 3.230893 2.150493 6.104618 12.184557 3.146807 34 H 3.245666 4.995455 1.870688 8.083820 4.361172 35 H 5.084544 6.084250 3.317759 10.924785 6.118691 36 H 6.862820 8.894417 3.349041 7.722188 8.172624 37 H 6.827107 9.044442 4.066047 5.637504 8.043354 38 H 7.998376 10.238896 5.828091 3.490270 9.046046 39 H 6.583305 8.611364 4.881048 3.490887 7.425907 40 H 5.112927 7.166186 2.511531 5.648129 6.184393 41 H 4.070502 4.330610 4.901800 10.585478 4.386833 42 H 6.984914 5.956879 8.262009 14.806538 6.898224 43 H 6.625581 5.913560 7.425715 14.613677 6.835790 44 H 3.262949 3.967112 4.052266 10.891593 4.125074 45 H 2.528182 4.201303 2.746052 9.134566 3.763261 46 H 5.591812 6.854561 2.958828 9.579600 6.576965 47 H 6.618226 7.837107 3.472621 10.541179 7.685542 48 H 6.028581 6.809860 4.157302 11.270446 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325130 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811377 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953196 2.505704 1.501892 2.481009 17 C 7.163183 4.732703 4.781183 3.914677 4.691750 18 C 6.620816 4.331970 4.226437 3.661897 4.345059 19 C 10.283932 8.883720 8.850379 8.888764 9.227562 20 C 7.323152 5.299766 5.225424 4.916013 5.463378 21 C 8.297311 6.323705 6.461975 6.129586 6.763481 22 C 9.169047 7.399771 7.522652 7.323798 7.871663 23 C 9.172314 7.598247 7.554881 7.514456 7.902490 24 C 8.301172 6.773167 6.532754 6.569446 6.830693 25 C 7.334515 5.583027 5.284152 5.209677 5.523120 26 C 3.186987 2.502848 1.520204 2.534762 3.001301 27 C 3.558672 3.558898 2.529422 3.631763 3.688049 28 C 4.185986 4.691688 3.804271 4.784155 4.697497 29 C 4.493379 5.048924 4.347065 5.135737 5.137933 30 C 4.198647 4.366756 3.844404 4.425713 4.665962 31 C 3.550107 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596353 7.553058 33 H 1.080664 2.847370 3.527434 4.801006 5.821614 34 H 4.367841 2.664206 1.921353 2.471336 3.047985 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081403 5.685950 5.839992 4.953252 5.697587 37 H 8.536342 6.468926 6.753577 6.299209 7.052295 38 H 10.000323 8.254377 8.482536 8.257731 8.857436 39 H 8.558279 7.242846 6.880256 7.044923 7.164094 40 H 6.801273 5.117904 4.578756 4.582141 4.735613 41 H 3.866222 3.802878 2.723067 3.875150 3.838119 42 H 5.317319 6.094080 5.431388 6.189477 6.109229 43 H 4.861314 5.049465 4.694528 5.099568 5.379332 44 H 2.727160 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989644 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217348 5.715419 10.201494 6.704822 27 C 4.868683 7.214053 6.515480 10.418052 7.307861 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977099 8.523773 12.808449 9.494578 30 C 5.864869 8.202112 7.933819 12.641159 9.044730 31 C 4.514116 6.830391 6.574636 11.406108 7.713063 32 H 6.760681 7.930243 7.035213 8.807447 7.110767 33 H 5.676589 7.563480 7.156861 11.195675 8.010053 34 H 2.411573 4.130464 3.107317 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611673 2.942314 37 H 4.824474 2.746861 2.727994 4.584371 2.163250 38 H 6.862317 5.077539 4.648187 2.673236 3.408985 39 H 6.175241 5.882384 4.631241 2.673440 3.409786 40 H 3.767088 4.026929 2.681443 4.593204 2.153046 41 H 4.889044 7.109841 6.235670 9.645630 6.838938 42 H 7.644930 10.048613 9.603722 13.823507 10.567166 43 H 6.510232 8.766095 8.639194 13.541786 9.826112 44 H 3.358538 5.079299 4.952740 9.799777 6.063224 45 H 2.559667 3.873054 3.486729 8.044826 4.416083 46 H 2.756278 4.797542 4.168465 8.517330 5.049759 47 H 2.702842 4.532562 4.420772 9.432609 5.596547 48 H 3.435154 5.726781 5.396695 10.188782 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410826 1.386597 0.000000 26 C 7.967761 8.999355 8.948746 7.848946 6.649158 27 C 8.626417 9.519904 9.267740 8.056521 6.988389 28 C 10.012713 10.904178 10.626536 9.394499 8.353493 29 C 10.779939 11.772547 11.621582 10.443291 9.318877 30 C 10.267471 11.363472 11.376515 10.290888 9.073308 31 C 8.911974 10.034651 10.110561 9.076330 7.823785 32 H 7.870870 8.303511 8.027282 7.276877 6.788493 33 H 9.013814 9.972195 10.032676 9.142562 8.093465 34 H 5.029117 5.919987 5.767524 4.660863 3.470306 35 H 6.798028 8.064152 8.383623 7.524475 6.151316 36 H 2.940063 4.261568 5.278895 5.290531 4.290619 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173520 8.950669 8.566804 7.304540 6.340145 42 H 11.858488 12.838624 12.658133 11.460018 10.359173 43 H 11.003514 12.152398 12.248222 11.207617 9.956457 44 H 7.008769 8.164225 8.485003 7.726911 6.498086 45 H 5.334788 6.432244 6.740320 6.042841 4.862288 46 H 6.414290 7.393187 7.255120 6.088670 4.861373 47 H 6.810863 7.960168 8.092010 7.109736 5.797925 48 H 7.817832 8.910151 8.888498 7.764005 6.487890 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409708 6.183887 6.968709 7.043654 33 H 3.030656 3.512065 3.879352 3.860337 3.416329 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009262 5.062527 4.102169 36 H 7.271775 8.289728 9.586771 10.019102 9.199823 37 H 8.272274 9.072997 10.446416 11.099591 10.462159 38 H 9.974976 10.538954 11.924231 12.763898 12.310534 39 H 8.074734 8.095889 9.377887 10.519131 10.509570 40 H 5.839951 6.066695 7.409611 8.421506 8.264743 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740054 3.978429 4.908929 4.961401 4.031810 45 H 3.453184 4.464926 5.683818 6.108721 5.414066 46 H 3.329985 3.685396 4.785849 5.490954 5.257437 47 H 4.009113 4.748892 5.679454 6.002246 5.433260 48 H 2.665062 3.207688 3.966855 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989118 4.939227 0.000000 35 H 2.822377 7.099864 4.712156 3.477652 0.000000 36 H 7.829595 8.735617 8.487385 5.170399 5.219458 37 H 9.082733 8.330963 9.187317 5.557959 6.815587 38 H 10.966902 9.052518 10.808171 6.942229 8.936792 39 H 9.373914 7.330061 9.424419 4.961396 8.060586 40 H 7.073556 6.440767 7.518521 2.702735 5.604247 41 H 3.371261 5.056071 4.098342 3.176401 4.531535 42 H 3.392062 7.725364 4.622340 6.934254 6.071689 43 H 2.137792 7.847882 3.938390 6.552724 4.573022 44 H 2.798018 5.163449 2.683096 3.642086 2.564056 45 H 4.096694 4.614385 3.792528 2.553044 3.056115 46 H 4.259933 7.311396 6.160069 2.614719 3.063811 47 H 4.433114 8.530622 6.745529 3.861262 2.517166 48 H 3.079326 7.764581 5.621796 3.716571 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324839 0.000000 38 H 4.726919 2.462429 0.000000 39 H 6.304294 4.963999 4.308053 0.000000 40 H 4.757457 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731396 9.990727 7.242110 5.376613 42 H 11.087236 12.184112 13.834465 11.493605 9.442167 43 H 9.715363 11.115024 13.068773 11.478050 9.187941 44 H 5.965131 7.011296 8.965125 8.253649 6.074892 45 H 4.771746 5.428798 7.244244 6.627692 4.575766 46 H 5.813795 6.860504 8.424265 6.308073 3.967234 47 H 5.432613 7.011643 8.900188 7.514961 5.116662 48 H 6.732036 8.111480 9.907129 8.017536 5.634209 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510633 0.000000 45 H 4.539419 7.164355 6.068057 1.773115 0.000000 46 H 3.523765 6.454823 6.092444 4.758597 4.400915 47 H 4.916920 6.925444 6.014080 4.910574 4.845285 48 H 3.563211 5.188127 4.585723 4.419879 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8433120735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7889034440 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000010 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2254 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3124 1511. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000111 -0.000003052 -0.000001910 2 9 -0.000000481 -0.000001648 -0.000000892 3 9 0.000002088 0.000002598 0.000001293 4 8 0.000000617 0.000000631 0.000000322 5 7 -0.000002007 0.000000742 0.000000712 6 7 -0.000002209 0.000001429 0.000001361 7 7 -0.000002954 0.000002129 0.000001891 8 7 0.000000507 -0.000000846 -0.000000628 9 7 0.000000172 0.000002037 0.000001287 10 6 -0.000002717 0.000002302 0.000001879 11 6 -0.000002333 0.000001227 0.000001065 12 6 -0.000001533 -0.000000394 0.000000028 13 6 0.000000222 -0.000000196 -0.000000132 14 6 0.000000743 -0.000001379 -0.000000929 15 6 0.000002342 -0.000001139 -0.000001126 16 6 0.000000290 -0.000001531 -0.000001162 17 6 -0.000000427 -0.000002489 -0.000001497 18 6 -0.000000024 -0.000001406 -0.000000881 19 6 -0.000000035 0.000001559 0.000000777 20 6 0.000000051 -0.000000685 -0.000000353 21 6 -0.000000673 -0.000000991 -0.000000481 22 6 -0.000000516 -0.000000380 -0.000000144 23 6 0.000000103 0.000000742 0.000000510 24 6 0.000000811 0.000001122 0.000000691 25 6 0.000000838 0.000000385 0.000000147 26 6 0.000000437 0.000000175 0.000000017 27 6 0.000001183 0.000001253 0.000000557 28 6 0.000001509 0.000001498 0.000000750 29 6 0.000001094 0.000000832 0.000000322 30 6 0.000000452 -0.000000262 -0.000000276 31 6 0.000000134 -0.000000618 -0.000000323 32 1 -0.000003042 0.000003081 0.000002455 33 1 -0.000002311 0.000000646 0.000000830 34 1 0.000000531 0.000000459 0.000000214 35 1 0.000000352 -0.000001992 -0.000001345 36 1 -0.000000666 -0.000003142 -0.000001854 37 1 -0.000001296 -0.000001808 -0.000000960 38 1 -0.000001224 -0.000000593 -0.000000211 39 1 0.000001363 0.000001962 0.000001007 40 1 0.000001323 0.000000719 0.000000201 41 1 0.000001448 0.000001829 0.000000904 42 1 0.000001355 0.000001084 0.000000454 43 1 0.000000138 -0.000000872 -0.000000581 44 1 -0.000001840 -0.000000989 -0.000000400 45 1 -0.000001741 -0.000000613 -0.000000074 46 1 0.000002709 -0.000000455 -0.000000743 47 1 0.000002729 -0.000001963 -0.000001701 48 1 0.000002602 -0.000001000 -0.000001072 ------------------------------------------------------------------- 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 0.000000197 RMS 0.000000045 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= -4.00D-11 DEPred=-9.41D-12 R= 4.25D+00 Trust test= 4.25D+00 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-3.60209764D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278074D-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 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00001 0.00001 2.59041 D16 0.54157 0.00000 0.00000 0.00001 0.00001 0.54158 D17 1.48099 0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94595 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03068 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00608 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11333 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07742 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32950 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02835 D73 2.85478 -0.00000 0.00000 -0.00003 -0.00003 2.85476 D74 -0.28466 -0.00000 0.00000 -0.00003 -0.00003 -0.28469 D75 -0.29983 -0.00000 0.00000 -0.00003 -0.00003 -0.29986 D76 2.84390 -0.00000 0.00000 -0.00003 -0.00003 2.84388 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.020119D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995279 7.985002 6.707003 2 9 0 -2.013258 10.796947 2.824103 3 9 0 2.465014 9.474919 0.055345 4 8 0 1.049352 8.394187 4.508638 5 7 0 1.082621 11.161265 5.094713 6 7 0 2.109821 10.877160 5.921978 7 7 0 2.698276 12.493239 4.451693 8 7 0 -0.529508 7.361450 6.476905 9 7 0 3.814716 4.262516 11.911963 10 6 0 3.050869 11.702741 5.498307 11 6 0 1.451391 12.117217 4.223887 12 6 0 -0.144343 10.404385 5.144985 13 6 0 -0.083826 9.167761 4.205480 14 6 0 -1.387556 8.322380 4.373125 15 6 0 -1.376785 7.100100 3.447924 16 6 0 -1.519748 7.874606 5.800606 17 6 0 -2.201341 7.297046 8.062453 18 6 0 -0.888210 7.035643 7.764945 19 6 0 3.015734 4.734946 11.210628 20 6 0 0.111601 6.450095 8.664308 21 6 0 -0.089900 6.416713 10.052587 22 6 0 0.857152 5.851910 10.892021 23 6 0 2.034201 5.314792 10.349161 24 6 0 2.251405 5.349776 8.964336 25 6 0 1.294760 5.913897 8.134127 26 6 0 0.063577 9.644274 2.769434 27 6 0 1.204427 9.322831 2.034228 28 6 0 1.351665 9.799488 0.739536 29 6 0 0.395588 10.598720 0.128779 30 6 0 -0.747994 10.925727 0.851694 31 6 0 -0.893003 10.448030 2.145212 32 1 0 4.024814 11.739427 5.967472 33 1 0 0.788519 12.504031 3.463091 34 1 0 0.848975 7.941035 5.352922 35 1 0 -2.242247 8.957258 4.125852 36 1 0 -2.739484 7.104891 8.980154 37 1 0 -0.985564 6.851429 10.484970 38 1 0 0.697405 5.831442 11.965107 39 1 0 3.163145 4.933082 8.548618 40 1 0 1.454036 5.936070 7.061419 41 1 0 1.973112 8.705240 2.482061 42 1 0 0.544980 10.954415 -0.884947 43 1 0 -1.528243 11.547340 0.425288 44 1 0 -0.975351 11.056831 4.874949 45 1 0 -0.275460 10.079373 6.178278 46 1 0 -0.498768 6.482912 3.651687 47 1 0 -2.274094 6.495428 3.601925 48 1 0 -1.346547 7.413048 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893701 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621610 4.241520 4.796238 0.000000 5 N 5.414553 3.856535 5.490901 2.828658 0.000000 6 N 5.919703 5.157814 6.042336 3.047503 1.349156 7 N 7.604419 5.265454 5.337841 4.418644 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352931 9 N 9.344760 12.619558 13.021913 8.917800 10.076307 10 C 7.199891 5.798035 5.910351 3.991496 2.080886 11 C 6.558501 3.963117 5.038443 3.755485 1.344683 12 C 4.052302 3.005568 5.794574 2.422961 1.442510 13 C 4.016602 2.878394 4.880015 1.405139 2.474953 14 C 2.854047 2.985707 5.900328 2.441730 3.831674 15 C 3.744886 3.802752 5.648785 2.947188 5.025300 16 C 1.735204 4.200380 7.172681 2.922228 4.251203 17 C 1.714895 6.302776 9.520072 4.939668 5.875719 18 C 2.541704 6.310710 8.753977 4.025336 5.294816 19 C 8.183995 11.505320 12.133052 7.885009 9.079587 20 C 3.979910 7.584071 9.423500 4.682784 5.989992 21 C 4.700393 8.668145 10.762205 5.995304 6.961759 22 C 6.075005 9.888577 11.538846 6.873696 7.864405 23 C 6.759512 10.151967 11.111026 6.675651 7.918079 24 C 6.290283 9.249945 9.820008 5.528708 7.079085 25 C 4.972986 7.936215 8.906014 4.399572 6.067776 26 C 5.254925 2.375896 3.627928 2.357818 2.957471 27 C 6.423561 3.626350 2.351210 2.647476 3.572288 28 C 7.602561 4.082040 1.346480 4.033906 4.571038 29 C 7.848727 3.620304 2.356024 4.946771 5.044697 30 C 6.926961 2.346885 3.614200 4.797123 4.627076 31 C 5.594283 1.355584 4.073177 3.684670 3.620959 32 H 7.995268 6.872215 6.520293 4.708736 3.122896 33 H 6.727683 3.342513 4.857869 4.248767 2.133473 34 H 4.075997 4.769018 5.747060 0.978935 3.239004 35 H 2.859139 2.265269 6.244622 3.361279 4.105007 36 H 2.450968 7.214960 10.599814 6.001002 6.794064 37 H 4.426847 8.678257 11.294523 6.499040 7.204647 38 H 6.776532 10.749971 12.579420 7.892431 8.703891 39 H 7.115613 9.692788 9.656674 5.724405 7.419455 40 H 4.911226 7.321550 7.913950 3.566904 5.595404 41 H 6.561538 4.514795 2.592937 2.248800 3.694724 42 H 8.887550 4.508484 2.599922 5.991654 6.007344 43 H 7.369016 2.559814 4.514188 5.767159 5.363693 44 H 4.107635 2.313170 6.129204 3.365008 2.072306 45 H 3.473235 3.845171 6.735419 2.717108 2.046701 46 H 4.221824 4.646447 5.538031 2.604615 5.144910 47 H 3.518585 4.379053 6.626820 3.933537 5.938517 48 H 4.646183 3.474807 4.927622 3.338422 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431052 6.391818 0.000000 9 N 9.085158 11.164536 7.616792 0.000000 10 C 1.321610 1.358164 5.711704 9.852684 0.000000 11 C 2.203357 1.322123 5.622932 11.242248 2.086688 12 C 2.430739 3.595059 3.343922 9.959352 3.466979 13 C 3.268104 4.342755 2.936114 9.932268 4.233656 14 C 4.599728 5.839200 2.466886 10.018993 5.691441 15 C 5.704695 6.833712 3.156090 10.326835 6.707644 16 C 4.712094 6.398676 1.304333 8.879887 5.969635 17 C 5.998748 8.002765 2.305024 7.760158 7.319201 18 C 5.209796 7.322969 1.376178 6.856056 6.514277 19 C 8.155813 10.294420 6.471119 1.163372 9.010106 20 C 5.577828 7.807471 2.454856 5.389418 6.800967 21 C 6.465006 8.721703 3.724418 4.831549 7.651666 22 C 7.177998 9.432647 4.867729 3.509079 8.254501 23 C 7.109544 9.314034 5.075015 2.592271 8.085190 24 C 6.310940 8.461247 4.238823 3.509213 7.280980 25 C 5.494717 7.669284 2.858277 4.832110 6.598650 26 C 3.955459 4.229449 4.394130 11.252564 4.539598 27 C 4.283722 4.257606 5.156638 11.401317 4.590552 28 C 5.347325 4.780143 6.511547 12.710146 5.399590 29 C 6.047915 5.251586 7.185710 13.808741 6.091077 30 C 5.820416 5.224353 6.662943 13.694752 6.051952 31 C 4.844075 4.732866 5.331291 12.482492 5.326507 32 H 2.100660 2.150703 6.337827 9.554335 1.081679 33 H 3.230893 2.150493 6.104622 12.184575 3.146808 34 H 3.245673 4.995468 1.870687 8.083819 4.361183 35 H 5.084544 6.084250 3.317759 10.924784 6.118692 36 H 6.862814 8.894408 3.349041 7.722185 8.172617 37 H 6.827065 9.044397 4.066041 5.637505 8.043309 38 H 7.998350 10.238868 5.828087 3.490270 9.046019 39 H 6.583373 8.611439 4.881050 3.490886 7.425988 40 H 5.112999 7.166260 2.511536 5.648129 6.184472 41 H 4.070498 4.330618 4.901802 10.585478 4.386834 42 H 6.984907 5.956878 8.262009 14.806539 6.898218 43 H 6.625576 5.913555 7.425714 14.613678 6.835784 44 H 3.262950 3.967108 4.052269 10.891603 4.125073 45 H 2.528185 4.201303 2.746057 9.134578 3.763263 46 H 5.591814 6.854570 2.958823 9.579586 6.576971 47 H 6.618228 7.837111 3.472619 10.541168 7.685546 48 H 6.028579 6.809863 4.157299 11.270435 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953194 2.505703 1.501892 2.481010 17 C 7.163176 4.732696 4.781180 3.914677 4.691754 18 C 6.620817 4.331969 4.226435 3.661896 4.345058 19 C 10.283950 8.883729 8.850379 8.888762 9.227553 20 C 7.323158 5.299769 5.225423 4.916012 5.463374 21 C 8.297293 6.323690 6.461963 6.129582 6.763480 22 C 9.169035 7.399760 7.522643 7.323794 7.871660 23 C 9.172330 7.598254 7.554882 7.514454 7.902482 24 C 8.301213 6.773191 6.532766 6.569447 6.830680 25 C 7.334554 5.583052 5.284165 5.209678 5.523108 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558678 3.558897 2.529422 3.631765 3.688051 28 C 4.185990 4.691686 3.804271 4.784156 4.697499 29 C 4.493379 5.048922 4.347064 5.135737 5.137934 30 C 4.198645 4.366754 3.844404 4.425712 4.665963 31 C 3.550106 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596356 7.553062 33 H 1.080664 2.847369 3.527439 4.801007 5.821618 34 H 4.367851 2.664209 1.921354 2.471335 3.047981 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081393 5.685942 5.839989 4.953253 5.697591 37 H 8.536300 6.468894 6.753556 6.299202 7.052298 38 H 10.000298 8.254357 8.482521 8.257726 8.857435 39 H 8.558341 7.242883 6.880275 7.044926 7.164078 40 H 6.801336 5.117947 4.578782 4.582145 4.735595 41 H 3.866230 3.802877 2.723067 3.875151 3.838121 42 H 5.317318 6.094078 5.431388 6.189477 6.109230 43 H 4.861310 5.049462 4.694528 5.099566 5.379332 44 H 2.727155 1.090495 2.193534 2.810509 4.225312 45 H 3.309752 1.091109 2.181672 2.753609 4.188534 46 H 5.989651 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726344 6.610086 5.692689 0.000000 20 C 3.590448 2.535598 1.466745 4.226046 0.000000 21 C 4.716913 3.032129 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942894 3.760036 2.451130 2.424764 25 C 4.148633 3.760447 2.481928 3.717060 1.403020 26 C 3.850538 6.217345 5.715417 10.201494 6.704821 27 C 4.868684 7.214052 6.515479 10.418052 7.307861 28 C 6.128997 8.515350 7.874786 11.749999 8.692422 29 C 6.577152 8.977097 8.523772 12.808449 9.494577 30 C 5.864867 8.202108 7.933817 12.641160 9.044729 31 C 4.514113 6.830387 6.574634 11.406108 7.713062 32 H 6.760684 7.930240 7.035219 8.807478 7.110781 33 H 5.676587 7.563470 7.156860 11.195690 8.010057 34 H 2.411572 4.130461 3.107314 7.020439 3.705658 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611670 2.942312 37 H 4.824470 2.746867 2.727993 4.584371 2.163249 38 H 6.862315 5.077542 4.648186 2.673236 3.408984 39 H 6.175243 5.882380 4.631240 2.673440 3.409785 40 H 3.767090 4.026923 2.681442 4.593205 2.153046 41 H 4.889045 7.109841 6.235671 9.645629 6.838939 42 H 7.644929 10.048611 9.603721 13.823507 10.567166 43 H 6.510230 8.766091 8.639191 13.541787 9.826111 44 H 3.358536 5.079293 4.952739 9.799786 6.063227 45 H 2.559666 3.873046 3.486728 8.044837 4.416087 46 H 2.756277 4.797544 4.168461 8.517317 5.049752 47 H 2.702844 4.532569 4.420773 9.432599 5.596544 48 H 3.435154 5.726784 5.396694 10.188772 6.502489 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967750 8.999346 8.948746 7.848957 6.649170 27 C 8.626406 9.519894 9.267740 8.056533 6.988401 28 C 10.012702 10.904168 10.626536 9.394510 8.353504 29 C 10.779928 11.772537 11.621582 10.443301 9.318888 30 C 10.267460 11.363463 11.376515 10.290898 9.073319 31 C 8.911962 10.034642 10.110560 9.076340 7.823795 32 H 7.870853 8.303501 8.027308 7.276937 6.788549 33 H 9.013796 9.972183 10.032689 9.142598 8.093499 34 H 5.029105 5.919978 5.767523 4.660874 3.470319 35 H 6.798026 8.064149 8.383623 7.524477 6.151319 36 H 2.940068 4.261571 5.278892 5.290525 4.290612 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173509 8.950659 8.566804 7.304552 6.340158 42 H 11.858477 12.838614 12.658133 11.460028 10.359184 43 H 11.003502 12.152389 12.248222 11.207626 9.956467 44 H 7.008756 8.164217 8.485011 7.726934 6.498109 45 H 5.334772 6.432234 6.740329 6.042868 4.862317 46 H 6.414287 7.393181 7.255109 6.088653 4.861357 47 H 6.810869 7.960171 8.092002 7.109719 5.797909 48 H 7.817830 8.910146 8.888489 7.763993 6.487879 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505317 5.409707 6.183883 6.968704 7.043649 33 H 3.030662 3.512074 3.879361 3.860342 3.416330 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062525 4.102167 36 H 7.271772 8.289727 9.586770 10.019100 9.199820 37 H 8.272253 9.072977 10.446395 11.099570 10.462138 38 H 9.974961 10.538938 11.924215 12.763883 12.310518 39 H 8.074753 8.095909 9.377907 10.519151 10.509589 40 H 5.839974 6.066721 7.409635 8.421527 8.264763 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961397 4.031805 45 H 3.453183 4.464926 5.683818 6.108720 5.414064 46 H 3.329987 3.685401 4.785855 5.490959 5.257440 47 H 4.009112 4.748894 5.679456 6.002246 5.433259 48 H 2.665062 3.207689 3.966855 4.283290 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360998 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989130 4.939236 0.000000 35 H 2.822374 7.099865 4.712154 3.477651 0.000000 36 H 7.829592 8.735611 8.487373 5.170395 5.219459 37 H 9.082712 8.330918 9.187277 5.557939 6.815581 38 H 10.966887 9.052490 10.808146 6.942215 8.936789 39 H 9.373932 7.330152 9.424474 4.961415 8.060590 40 H 7.073575 6.440852 7.518577 2.702766 5.604252 41 H 3.371261 5.056072 4.098353 3.176403 4.531536 42 H 3.392062 7.725357 4.622344 6.934255 6.071687 43 H 2.137792 7.847875 3.938388 6.552723 4.573019 44 H 2.798014 5.163448 2.683089 3.642089 2.564054 45 H 4.096692 4.614387 3.792526 2.553049 3.056116 46 H 4.259935 7.311403 6.160077 2.614715 3.063811 47 H 4.433113 8.530626 6.745531 3.861260 2.517165 48 H 3.079326 7.764581 5.621800 3.716566 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324854 0.000000 38 H 4.726925 2.462430 0.000000 39 H 6.304285 4.964000 4.308053 0.000000 40 H 4.757447 4.302352 4.962821 2.477660 0.000000 41 H 8.185041 8.731376 9.990711 7.242132 5.376641 42 H 11.087235 12.184091 13.834449 11.493625 9.442188 43 H 9.715359 11.115003 13.068758 11.478068 9.187959 44 H 5.965124 7.011266 8.965107 8.253684 6.074930 45 H 4.771737 5.428763 7.244224 6.627732 4.575813 46 H 5.813797 6.860505 8.424263 6.308052 3.967210 47 H 5.432622 7.011658 8.900196 7.514936 5.116633 48 H 6.732041 8.111481 9.907127 8.017521 5.634194 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958045 4.510629 0.000000 45 H 4.539420 7.164354 6.068055 1.773115 0.000000 46 H 3.523771 6.454828 6.092446 4.758596 4.400916 47 H 4.916923 6.925444 6.014078 4.910572 4.845286 48 H 3.563210 5.188128 4.585724 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737404 0.0661750 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431835448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887749144 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000012 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3099 740. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2769 368. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000328 -0.000002978 -0.000001841 2 9 -0.000000549 -0.000001606 -0.000000998 3 9 0.000002133 0.000002573 0.000001277 4 8 0.000000626 0.000000861 0.000000418 5 7 -0.000002056 0.000000638 0.000000869 6 7 -0.000002336 0.000001475 0.000001200 7 7 -0.000002712 0.000002215 0.000001773 8 7 0.000000363 -0.000000918 -0.000000631 9 7 0.000000157 0.000002046 0.000001289 10 6 -0.000002748 0.000002298 0.000001986 11 6 -0.000002504 0.000001003 0.000001164 12 6 -0.000001320 -0.000000316 -0.000000008 13 6 0.000000032 -0.000000168 -0.000000139 14 6 0.000000774 -0.000001245 -0.000000996 15 6 0.000002258 -0.000001206 -0.000001129 16 6 0.000000468 -0.000001735 -0.000001025 17 6 -0.000000290 -0.000002579 -0.000001586 18 6 0.000000080 -0.000001332 -0.000000875 19 6 0.000000174 0.000001443 0.000000944 20 6 0.000000016 -0.000000603 -0.000000486 21 6 -0.000000698 -0.000001041 -0.000000549 22 6 -0.000000751 -0.000000295 -0.000000069 23 6 0.000000150 0.000000730 0.000000465 24 6 0.000000810 0.000001149 0.000000531 25 6 0.000000745 0.000000483 0.000000137 26 6 0.000000561 0.000000126 0.000000007 27 6 0.000001151 0.000001205 0.000000613 28 6 0.000001413 0.000001580 0.000000714 29 6 0.000001129 0.000000790 0.000000331 30 6 0.000000424 -0.000000272 -0.000000204 31 6 0.000000168 -0.000000536 -0.000000460 32 1 -0.000002987 0.000003072 0.000002444 33 1 -0.000002312 0.000000700 0.000000795 34 1 0.000000582 0.000000450 0.000000170 35 1 0.000000350 -0.000002025 -0.000001315 36 1 -0.000000719 -0.000003104 -0.000001871 37 1 -0.000001284 -0.000001870 -0.000000945 38 1 -0.000001222 -0.000000632 -0.000000174 39 1 0.000001413 0.000001990 0.000001019 40 1 0.000001356 0.000000737 0.000000269 41 1 0.000001460 0.000001814 0.000000917 42 1 0.000001355 0.000001080 0.000000464 43 1 0.000000144 -0.000000873 -0.000000571 44 1 -0.000001852 -0.000001084 -0.000000291 45 1 -0.000001690 -0.000000632 -0.000000145 46 1 0.000002728 -0.000000452 -0.000000738 47 1 0.000002740 -0.000001958 -0.000001694 48 1 0.000002598 -0.000000998 -0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003104 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 0.000000191 RMS 0.000000044 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= 5.46D-11 DEPred=-1.02D-11 R=-5.35D+00 Trust test=-5.35D+00 RLast= 6.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-3.47330514D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278084D-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 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00000 -0.00000 2.59040 D16 0.54158 -0.00000 0.00000 -0.00001 -0.00001 0.54157 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00608 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11333 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07742 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33832 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32950 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02835 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85476 0.00000 0.00000 0.00003 0.00003 2.85478 D74 -0.28469 0.00000 0.00000 0.00003 0.00003 -0.28466 D75 -0.29986 0.00000 0.00000 0.00003 0.00003 -0.29983 D76 2.84388 0.00000 0.00000 0.00003 0.00003 2.84390 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.860104D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995284 7.984995 6.707001 2 9 0 -2.013257 10.796956 2.824105 3 9 0 2.465005 9.474910 0.055340 4 8 0 1.049349 8.394186 4.508635 5 7 0 1.082629 11.161258 5.094714 6 7 0 2.109827 10.877149 5.921980 7 7 0 2.698295 12.493217 4.451689 8 7 0 -0.529510 7.361453 6.476906 9 7 0 3.814723 4.262538 11.911969 10 6 0 3.050882 11.702720 5.498306 11 6 0 1.451407 12.117203 4.223884 12 6 0 -0.144338 10.404385 5.144986 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387560 8.322385 4.373126 15 6 0 -1.376795 7.100106 3.447923 16 6 0 -1.519751 7.874607 5.800606 17 6 0 -2.201346 7.297037 8.062450 18 6 0 -0.888213 7.035641 7.764944 19 6 0 3.015739 4.734963 11.210632 20 6 0 0.111599 6.450096 8.664308 21 6 0 -0.089917 6.416683 10.052584 22 6 0 0.857136 5.851885 10.892020 23 6 0 2.034204 5.314803 10.349164 24 6 0 2.251424 5.349819 8.964343 25 6 0 1.294777 5.913934 8.134132 26 6 0 0.063573 9.644276 2.769433 27 6 0 1.204420 9.322827 2.034225 28 6 0 1.351658 9.799484 0.739532 29 6 0 0.395583 10.598720 0.128777 30 6 0 -0.747996 10.925732 0.851695 31 6 0 -0.893004 10.448035 2.145213 32 1 0 4.024827 11.739400 5.967471 33 1 0 0.788538 12.504021 3.463087 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957265 4.125857 36 1 0 -2.739490 7.104880 8.980150 37 1 0 -0.985596 6.851370 10.484965 38 1 0 0.697376 5.831392 11.965103 39 1 0 3.163179 4.933153 8.548628 40 1 0 1.454067 5.936129 7.061427 41 1 0 1.973104 8.705233 2.482056 42 1 0 0.544975 10.954414 -0.884949 43 1 0 -1.528243 11.547348 0.425290 44 1 0 -0.975345 11.056834 4.874954 45 1 0 -0.275454 10.079371 6.178278 46 1 0 -0.498779 6.482916 3.651681 47 1 0 -2.274105 6.495435 3.601928 48 1 0 -1.346561 7.413055 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893708 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621613 4.241521 4.796236 0.000000 5 N 5.414563 3.856538 5.490904 2.828654 0.000000 6 N 5.919710 5.157817 6.042341 3.047501 1.349156 7 N 7.604429 5.265458 5.337836 4.418634 2.190427 8 N 2.553779 5.229449 7.393939 2.726431 4.352926 9 N 9.344761 12.619557 13.021913 8.917800 10.076291 10 C 7.199899 5.798039 5.910353 3.991489 2.080886 11 C 6.558512 3.963121 5.038438 3.755475 1.344683 12 C 4.052311 3.005571 5.794575 2.422959 1.442509 13 C 4.016606 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744880 3.802753 5.648782 2.947189 5.025300 16 C 1.735205 4.200384 7.172679 2.922229 4.251204 17 C 1.714895 6.302782 9.520072 4.939671 5.875725 18 C 2.541705 6.310714 8.753977 4.025338 5.294815 19 C 8.183996 11.505320 12.133052 7.885009 9.079572 20 C 3.979910 7.584073 9.423500 4.682785 5.989987 21 C 4.700392 8.668156 10.762215 5.995317 6.961777 22 C 6.075004 9.888586 11.538856 6.873707 7.864417 23 C 6.759513 10.151968 11.111026 6.675652 7.918066 24 C 6.290285 9.249936 9.819996 5.528697 7.079049 25 C 4.972988 7.936206 8.906002 4.399559 6.067741 26 C 5.254928 2.375896 3.627928 2.357817 2.957472 27 C 6.423562 3.626350 2.351210 2.647475 3.572289 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848730 3.620304 2.356024 4.946770 5.044701 30 C 6.926965 2.346885 3.614200 4.797122 4.627080 31 C 5.594288 1.355584 4.073177 3.684670 3.620963 32 H 7.995275 6.872220 6.520296 4.708729 3.122896 33 H 6.727695 3.342518 4.857859 4.248757 2.133473 34 H 4.076000 4.769019 5.747059 0.978935 3.238997 35 H 2.859139 2.265272 6.244623 3.361279 4.105007 36 H 2.450967 7.214965 10.599814 6.001005 6.794072 37 H 4.426845 8.678278 11.294542 6.499062 7.204686 38 H 6.776531 10.749985 12.579435 7.892447 8.703915 39 H 7.115616 9.692772 9.656653 5.724384 7.419401 40 H 4.911231 7.321534 7.913926 3.566873 5.595346 41 H 6.561538 4.514795 2.592937 2.248799 3.694724 42 H 8.887553 4.508484 2.599922 5.991653 6.007348 43 H 7.369021 2.559813 4.514188 5.767159 5.363697 44 H 4.107645 2.313175 6.129207 3.365007 2.072307 45 H 3.473246 3.845174 6.735419 2.717105 2.046700 46 H 4.221819 4.646447 5.538024 2.604615 5.144908 47 H 3.518575 4.379056 6.626818 3.933538 5.938516 48 H 4.646177 3.474806 4.927621 3.338425 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431045 6.391810 0.000000 9 N 9.085137 11.164509 7.616794 0.000000 10 C 1.321610 1.358164 5.711696 9.852656 0.000000 11 C 2.203357 1.322124 5.622926 11.242228 2.086688 12 C 2.430738 3.595059 3.343920 9.959342 3.466979 13 C 3.268104 4.342751 2.936114 9.932267 4.233654 14 C 4.599727 5.839198 2.466887 10.018995 5.691438 15 C 5.704694 6.833707 3.156094 10.326844 6.707641 16 C 4.712093 6.398675 1.304333 8.879888 5.969633 17 C 5.998752 8.002772 2.305024 7.760159 7.319206 18 C 5.209793 7.322967 1.376178 6.856057 6.514273 19 C 8.155793 10.294396 6.471121 1.163372 9.010080 20 C 5.577819 7.807462 2.454856 5.389419 6.800956 21 C 6.465023 8.721721 3.724421 4.831549 7.651684 22 C 7.178009 9.432657 4.867732 3.509079 8.254511 23 C 7.109526 9.314014 5.075016 2.592271 8.085168 24 C 6.310895 8.461198 4.238822 3.509214 7.280927 25 C 5.494673 7.669239 2.858274 4.832110 6.598601 26 C 3.955463 4.229446 4.394131 11.252564 4.539599 27 C 4.283727 4.257601 5.156638 11.401317 4.590552 28 C 5.347331 4.780140 6.511547 12.710146 5.399593 29 C 6.047921 5.251587 7.185710 13.808741 6.091081 30 C 5.820421 5.224355 6.662943 13.694751 6.051957 31 C 4.844079 4.732867 5.331292 12.482491 5.326510 32 H 2.100660 2.150703 6.337818 9.554301 1.081679 33 H 3.230893 2.150493 6.104618 12.184557 3.146807 34 H 3.245666 4.995455 1.870688 8.083820 4.361172 35 H 5.084544 6.084250 3.317759 10.924785 6.118691 36 H 6.862820 8.894416 3.349041 7.722188 8.172624 37 H 6.827106 9.044441 4.066047 5.637504 8.043353 38 H 7.998376 10.238895 5.828091 3.490270 9.046046 39 H 6.583306 8.611365 4.881048 3.490887 7.425909 40 H 5.112928 7.166187 2.511531 5.648129 6.184395 41 H 4.070502 4.330610 4.901800 10.585478 4.386833 42 H 6.984913 5.956879 8.262009 14.806538 6.898223 43 H 6.625581 5.913559 7.425715 14.613677 6.835790 44 H 3.262949 3.967112 4.052266 10.891593 4.125074 45 H 2.528182 4.201303 2.746052 9.134566 3.763261 46 H 5.591812 6.854561 2.958828 9.579599 6.576965 47 H 6.618226 7.837107 3.472621 10.541178 7.685542 48 H 6.028581 6.809860 4.157302 11.270446 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325130 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811377 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953196 2.505704 1.501892 2.481009 17 C 7.163183 4.732703 4.781183 3.914677 4.691750 18 C 6.620816 4.331970 4.226437 3.661897 4.345059 19 C 10.283932 8.883720 8.850378 8.888764 9.227562 20 C 7.323152 5.299766 5.225424 4.916013 5.463378 21 C 8.297311 6.323705 6.461975 6.129586 6.763481 22 C 9.169046 7.399770 7.522652 7.323798 7.871663 23 C 9.172315 7.598247 7.554881 7.514456 7.902490 24 C 8.301173 6.773167 6.532755 6.569446 6.830693 25 C 7.334516 5.583027 5.284152 5.209677 5.523120 26 C 3.186987 2.502848 1.520204 2.534762 3.001301 27 C 3.558672 3.558898 2.529422 3.631763 3.688049 28 C 4.185986 4.691688 3.804271 4.784155 4.697497 29 C 4.493379 5.048924 4.347065 5.135737 5.137933 30 C 4.198647 4.366756 3.844404 4.425713 4.665962 31 C 3.550107 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596353 7.553058 33 H 1.080664 2.847370 3.527434 4.801006 5.821614 34 H 4.367841 2.664207 1.921353 2.471336 3.047985 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081403 5.685950 5.839992 4.953252 5.697587 37 H 8.536341 6.468926 6.753577 6.299209 7.052295 38 H 10.000323 8.254377 8.482536 8.257731 8.857436 39 H 8.558280 7.242847 6.880256 7.044923 7.164094 40 H 6.801274 5.117905 4.578756 4.582141 4.735613 41 H 3.866222 3.802878 2.723067 3.875150 3.838119 42 H 5.317318 6.094080 5.431388 6.189477 6.109229 43 H 4.861314 5.049465 4.694528 5.099568 5.379332 44 H 2.727160 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989644 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760450 2.481929 3.717060 1.403020 26 C 3.850539 6.217348 5.715419 10.201494 6.704822 27 C 4.868683 7.214053 6.515480 10.418052 7.307861 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977099 8.523773 12.808449 9.494578 30 C 5.864869 8.202111 7.933819 12.641159 9.044730 31 C 4.514116 6.830391 6.574636 11.406107 7.713063 32 H 6.760681 7.930243 7.035213 8.807448 7.110768 33 H 5.676589 7.563479 7.156861 11.195675 8.010053 34 H 2.411573 4.130464 3.107317 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611673 2.942314 37 H 4.824474 2.746861 2.727994 4.584370 2.163250 38 H 6.862317 5.077539 4.648186 2.673236 3.408985 39 H 6.175241 5.882384 4.631241 2.673440 3.409786 40 H 3.767088 4.026929 2.681443 4.593204 2.153046 41 H 4.889044 7.109841 6.235670 9.645629 6.838938 42 H 7.644930 10.048613 9.603722 13.823507 10.567166 43 H 6.510232 8.766095 8.639194 13.541786 9.826112 44 H 3.358538 5.079299 4.952740 9.799777 6.063224 45 H 2.559667 3.873053 3.486729 8.044826 4.416083 46 H 2.756278 4.797542 4.168465 8.517330 5.049759 47 H 2.702842 4.532562 4.420772 9.432608 5.596547 48 H 3.435154 5.726781 5.396695 10.188782 6.502493 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410826 1.386597 0.000000 26 C 7.967761 8.999355 8.948746 7.848947 6.649159 27 C 8.626417 9.519904 9.267740 8.056522 6.988389 28 C 10.012713 10.904178 10.626536 9.394499 8.353493 29 C 10.779939 11.772547 11.621582 10.443291 9.318877 30 C 10.267471 11.363472 11.376515 10.290888 9.073309 31 C 8.911974 10.034651 10.110561 9.076330 7.823785 32 H 7.870870 8.303511 8.027282 7.276878 6.788494 33 H 9.013814 9.972195 10.032676 9.142563 8.093466 34 H 5.029117 5.919987 5.767524 4.660863 3.470306 35 H 6.798028 8.064152 8.383623 7.524475 6.151316 36 H 2.940063 4.261568 5.278895 5.290531 4.290619 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173519 8.950669 8.566804 7.304540 6.340145 42 H 11.858488 12.838624 12.658133 11.460018 10.359173 43 H 11.003514 12.152398 12.248222 11.207617 9.956458 44 H 7.008769 8.164225 8.485003 7.726912 6.498086 45 H 5.334787 6.432244 6.740320 6.042841 4.862289 46 H 6.414290 7.393186 7.255120 6.088669 4.861373 47 H 6.810863 7.960168 8.092010 7.109736 5.797925 48 H 7.817832 8.910151 8.888498 7.764005 6.487890 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409708 6.183887 6.968709 7.043654 33 H 3.030656 3.512065 3.879352 3.860338 3.416329 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009262 5.062527 4.102169 36 H 7.271775 8.289728 9.586771 10.019102 9.199823 37 H 8.272274 9.072997 10.446415 11.099590 10.462159 38 H 9.974976 10.538954 11.924231 12.763898 12.310533 39 H 8.074734 8.095889 9.377887 10.519131 10.509571 40 H 5.839952 6.066696 7.409612 8.421506 8.264743 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740054 3.978429 4.908929 4.961401 4.031810 45 H 3.453184 4.464926 5.683818 6.108721 5.414066 46 H 3.329985 3.685396 4.785849 5.490954 5.257437 47 H 4.009113 4.748892 5.679454 6.002246 5.433260 48 H 2.665062 3.207688 3.966855 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989119 4.939227 0.000000 35 H 2.822377 7.099864 4.712156 3.477652 0.000000 36 H 7.829595 8.735617 8.487384 5.170399 5.219458 37 H 9.082733 8.330963 9.187317 5.557959 6.815587 38 H 10.966902 9.052518 10.808171 6.942229 8.936792 39 H 9.373915 7.330063 9.424420 4.961397 8.060586 40 H 7.073556 6.440769 7.518522 2.702736 5.604247 41 H 3.371261 5.056071 4.098342 3.176401 4.531535 42 H 3.392062 7.725363 4.622340 6.934254 6.071689 43 H 2.137792 7.847882 3.938390 6.552724 4.573022 44 H 2.798018 5.163449 2.683096 3.642086 2.564056 45 H 4.096694 4.614385 3.792528 2.553044 3.056115 46 H 4.259933 7.311396 6.160070 2.614719 3.063811 47 H 4.433114 8.530622 6.745529 3.861262 2.517166 48 H 3.079326 7.764581 5.621796 3.716571 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324840 0.000000 38 H 4.726919 2.462429 0.000000 39 H 6.304293 4.963999 4.308053 0.000000 40 H 4.757457 4.302352 4.962821 2.477659 0.000000 41 H 8.185041 8.731395 9.990727 7.242110 5.376613 42 H 11.087236 12.184111 13.834465 11.493605 9.442167 43 H 9.715363 11.115023 13.068773 11.478051 9.187941 44 H 5.965131 7.011295 8.965124 8.253650 6.074893 45 H 4.771746 5.428798 7.244243 6.627693 4.575767 46 H 5.813795 6.860504 8.424265 6.308073 3.967234 47 H 5.432613 7.011643 8.900188 7.514960 5.116661 48 H 6.732036 8.111480 9.907129 8.017536 5.634209 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510633 0.000000 45 H 4.539419 7.164355 6.068057 1.773115 0.000000 46 H 3.523765 6.454823 6.092444 4.758597 4.400915 47 H 4.916920 6.925444 6.014080 4.910574 4.845285 48 H 3.563211 5.188127 4.585723 4.419879 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8433204936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7889118637 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000011 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1358 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2231 1106. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000071 -0.000003062 -0.000001913 2 9 -0.000000471 -0.000001652 -0.000000895 3 9 0.000002085 0.000002598 0.000001294 4 8 0.000000630 0.000000627 0.000000319 5 7 -0.000002098 0.000000777 0.000000643 6 7 -0.000002111 0.000001387 0.000001460 7 7 -0.000003037 0.000002059 0.000001922 8 7 0.000000534 -0.000000843 -0.000000652 9 7 0.000000104 0.000002076 0.000001228 10 6 -0.000002713 0.000002359 0.000001817 11 6 -0.000002211 0.000001307 0.000001039 12 6 -0.000001582 -0.000000442 0.000000020 13 6 0.000000223 -0.000000202 -0.000000131 14 6 0.000000744 -0.000001385 -0.000000907 15 6 0.000002343 -0.000001140 -0.000001124 16 6 0.000000231 -0.000001507 -0.000001190 17 6 -0.000000421 -0.000002485 -0.000001515 18 6 -0.000000048 -0.000001427 -0.000000802 19 6 0.000000275 0.000001376 0.000001048 20 6 0.000000054 -0.000000683 -0.000000348 21 6 -0.000000674 -0.000000986 -0.000000533 22 6 -0.000000680 -0.000000301 -0.000000095 23 6 -0.000000029 0.000000818 0.000000408 24 6 0.000000827 0.000001133 0.000000505 25 6 0.000000792 0.000000408 0.000000152 26 6 0.000000440 0.000000180 0.000000013 27 6 0.000001191 0.000001253 0.000000553 28 6 0.000001511 0.000001496 0.000000753 29 6 0.000001097 0.000000830 0.000000319 30 6 0.000000455 -0.000000263 -0.000000281 31 6 0.000000112 -0.000000608 -0.000000307 32 1 -0.000003057 0.000003072 0.000002458 33 1 -0.000002315 0.000000632 0.000000844 34 1 0.000000528 0.000000460 0.000000218 35 1 0.000000356 -0.000001991 -0.000001345 36 1 -0.000000661 -0.000003140 -0.000001859 37 1 -0.000001283 -0.000001817 -0.000000957 38 1 -0.000001203 -0.000000608 -0.000000181 39 1 0.000001398 0.000001945 0.000001020 40 1 0.000001332 0.000000715 0.000000208 41 1 0.000001447 0.000001829 0.000000904 42 1 0.000001354 0.000001084 0.000000455 43 1 0.000000137 -0.000000871 -0.000000582 44 1 -0.000001838 -0.000000979 -0.000000403 45 1 -0.000001736 -0.000000615 -0.000000060 46 1 0.000002707 -0.000000455 -0.000000744 47 1 0.000002730 -0.000001962 -0.000001702 48 1 0.000002602 -0.000001000 -0.000001072 ------------------------------------------------------------------- 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 0.000000190 RMS 0.000000047 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= -2.09D-11 DEPred=-9.86D-12 R= 2.12D+00 Trust test= 2.12D+00 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-3.63156720D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278074D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00001 0.00001 2.59041 D16 0.54157 0.00000 0.00000 0.00001 0.00001 0.54158 D17 1.48099 -0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94595 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03068 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00608 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07742 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33832 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32950 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02835 D73 2.85478 -0.00000 0.00000 -0.00002 -0.00002 2.85476 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28469 D75 -0.29983 -0.00000 0.00000 -0.00003 -0.00003 -0.29986 D76 2.84390 -0.00000 0.00000 -0.00003 -0.00003 2.84388 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.686674D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995278 7.985002 6.707003 2 9 0 -2.013257 10.796947 2.824103 3 9 0 2.465014 9.474918 0.055345 4 8 0 1.049353 8.394187 4.508638 5 7 0 1.082621 11.161265 5.094712 6 7 0 2.109822 10.877162 5.921976 7 7 0 2.698274 12.493241 4.451691 8 7 0 -0.529508 7.361450 6.476905 9 7 0 3.814716 4.262515 11.911963 10 6 0 3.050869 11.702743 5.498305 11 6 0 1.451390 12.117217 4.223886 12 6 0 -0.144342 10.404385 5.144985 13 6 0 -0.083826 9.167761 4.205480 14 6 0 -1.387556 8.322380 4.373125 15 6 0 -1.376784 7.100100 3.447924 16 6 0 -1.519748 7.874607 5.800606 17 6 0 -2.201341 7.297046 8.062453 18 6 0 -0.888210 7.035643 7.764945 19 6 0 3.015733 4.734945 11.210628 20 6 0 0.111600 6.450094 8.664308 21 6 0 -0.089900 6.416712 10.052587 22 6 0 0.857151 5.851908 10.892022 23 6 0 2.034200 5.314791 10.349162 24 6 0 2.251405 5.349776 8.964336 25 6 0 1.294760 5.913897 8.134127 26 6 0 0.063577 9.644274 2.769434 27 6 0 1.204427 9.322830 2.034228 28 6 0 1.351665 9.799488 0.739536 29 6 0 0.395588 10.598720 0.128779 30 6 0 -0.747994 10.925727 0.851695 31 6 0 -0.893003 10.448030 2.145212 32 1 0 4.024814 11.739429 5.967469 33 1 0 0.788517 12.504032 3.463091 34 1 0 0.848975 7.941035 5.352922 35 1 0 -2.242247 8.957258 4.125853 36 1 0 -2.739484 7.104892 8.980155 37 1 0 -0.985565 6.851427 10.484970 38 1 0 0.697403 5.831440 11.965107 39 1 0 3.163145 4.933082 8.548619 40 1 0 1.454037 5.936071 7.061419 41 1 0 1.973113 8.705240 2.482061 42 1 0 0.544980 10.954415 -0.884947 43 1 0 -1.528243 11.547340 0.425288 44 1 0 -0.975351 11.056830 4.874949 45 1 0 -0.275458 10.079373 6.178278 46 1 0 -0.498768 6.482912 3.651687 47 1 0 -2.274094 6.495428 3.601926 48 1 0 -1.346547 7.413048 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893701 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621610 4.241520 4.796238 0.000000 5 N 5.414554 3.856534 5.490901 2.828658 0.000000 6 N 5.919704 5.157813 6.042335 3.047504 1.349156 7 N 7.604419 5.265452 5.337840 4.418645 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352932 9 N 9.344760 12.619559 13.021913 8.917801 10.076309 10 C 7.199892 5.798034 5.910350 3.991497 2.080886 11 C 6.558501 3.963115 5.038443 3.755485 1.344683 12 C 4.052302 3.005568 5.794574 2.422961 1.442510 13 C 4.016602 2.878394 4.880015 1.405139 2.474953 14 C 2.854047 2.985707 5.900327 2.441730 3.831675 15 C 3.744886 3.802752 5.648785 2.947188 5.025300 16 C 1.735204 4.200380 7.172681 2.922229 4.251204 17 C 1.714895 6.302776 9.520072 4.939669 5.875720 18 C 2.541704 6.310710 8.753977 4.025336 5.294817 19 C 8.183995 11.505321 12.133053 7.885009 9.079589 20 C 3.979910 7.584071 9.423500 4.682784 5.989994 21 C 4.700393 8.668145 10.762205 5.995305 6.961761 22 C 6.075005 9.888577 11.538847 6.873697 7.864408 23 C 6.759512 10.151967 11.111027 6.675651 7.918081 24 C 6.290283 9.249944 9.820008 5.528708 7.079086 25 C 4.972986 7.936215 8.906014 4.399572 6.067777 26 C 5.254924 2.375896 3.627928 2.357818 2.957470 27 C 6.423561 3.626350 2.351210 2.647476 3.572288 28 C 7.602561 4.082040 1.346480 4.033906 4.571037 29 C 7.848727 3.620304 2.356024 4.946771 5.044696 30 C 6.926961 2.346885 3.614200 4.797123 4.627075 31 C 5.594283 1.355584 4.073177 3.684670 3.620959 32 H 7.995269 6.872214 6.520291 4.708737 3.122896 33 H 6.727682 3.342512 4.857870 4.248767 2.133473 34 H 4.075997 4.769018 5.747060 0.978935 3.239004 35 H 2.859139 2.265268 6.244622 3.361279 4.105007 36 H 2.450968 7.214960 10.599814 6.001002 6.794065 37 H 4.426847 8.678257 11.294524 6.499041 7.204649 38 H 6.776533 10.749972 12.579420 7.892431 8.703894 39 H 7.115613 9.692787 9.656674 5.724405 7.419455 40 H 4.911226 7.321550 7.913949 3.566903 5.595404 41 H 6.561538 4.514795 2.592937 2.248800 3.694724 42 H 8.887550 4.508484 2.599922 5.991654 6.007343 43 H 7.369015 2.559814 4.514188 5.767159 5.363691 44 H 4.107634 2.313170 6.129204 3.365008 2.072306 45 H 3.473235 3.845171 6.735418 2.717107 2.046701 46 H 4.221824 4.646447 5.538031 2.604614 5.144910 47 H 3.518585 4.379053 6.626820 3.933537 5.938517 48 H 4.646183 3.474807 4.927622 3.338422 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431054 6.391819 0.000000 9 N 9.085161 11.164540 7.616793 0.000000 10 C 1.321610 1.358164 5.711706 9.852688 0.000000 11 C 2.203357 1.322123 5.622933 11.242250 2.086688 12 C 2.430739 3.595059 3.343922 9.959352 3.466979 13 C 3.268104 4.342755 2.936114 9.932268 4.233656 14 C 4.599728 5.839200 2.466886 10.018993 5.691441 15 C 5.704695 6.833712 3.156090 10.326835 6.707644 16 C 4.712095 6.398677 1.304333 8.879887 5.969636 17 C 5.998749 8.002766 2.305024 7.760158 7.319203 18 C 5.209798 7.322971 1.376178 6.856056 6.514279 19 C 8.155816 10.294424 6.471120 1.163372 9.010109 20 C 5.577831 7.807473 2.454856 5.389419 6.800970 21 C 6.465009 8.721706 3.724418 4.831549 7.651669 22 C 7.178001 9.432650 4.867730 3.509080 8.254504 23 C 7.109547 9.314037 5.075015 2.592271 8.085193 24 C 6.310942 8.461250 4.238823 3.509214 7.280982 25 C 5.494719 7.669286 2.858277 4.832110 6.598652 26 C 3.955459 4.229448 4.394130 11.252565 4.539598 27 C 4.283721 4.257606 5.156638 11.401317 4.590551 28 C 5.347324 4.780142 6.511547 12.710146 5.399589 29 C 6.047914 5.251585 7.185710 13.808742 6.091075 30 C 5.820415 5.224351 6.662943 13.694753 6.051950 31 C 4.844074 4.732864 5.331291 12.482493 5.326505 32 H 2.100660 2.150703 6.337829 9.554339 1.081679 33 H 3.230893 2.150493 6.104622 12.184577 3.146808 34 H 3.245674 4.995469 1.870687 8.083820 4.361184 35 H 5.084544 6.084249 3.317759 10.924785 6.118692 36 H 6.862816 8.894409 3.349041 7.722185 8.172619 37 H 6.827068 9.044400 4.066041 5.637506 8.043313 38 H 7.998354 10.238872 5.828088 3.490270 9.046023 39 H 6.583374 8.611441 4.881050 3.490887 7.425990 40 H 5.113000 7.166261 2.511536 5.648130 6.184473 41 H 4.070498 4.330618 4.901802 10.585479 4.386834 42 H 6.984906 5.956876 8.262009 14.806539 6.898216 43 H 6.625575 5.913552 7.425714 14.613678 6.835782 44 H 3.262950 3.967108 4.052268 10.891604 4.125073 45 H 2.528185 4.201303 2.746057 9.134578 3.763263 46 H 5.591814 6.854571 2.958823 9.579586 6.576972 47 H 6.618228 7.837111 3.472619 10.541168 7.685546 48 H 6.028579 6.809862 4.157298 11.270435 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953194 2.505703 1.501892 2.481010 17 C 7.163176 4.732696 4.781180 3.914677 4.691754 18 C 6.620818 4.331969 4.226435 3.661896 4.345058 19 C 10.283953 8.883730 8.850380 8.888762 9.227553 20 C 7.323160 5.299769 5.225424 4.916012 5.463374 21 C 8.297295 6.323690 6.461964 6.129582 6.763480 22 C 9.169038 7.399761 7.522643 7.323794 7.871660 23 C 9.172332 7.598254 7.554882 7.514454 7.902482 24 C 8.301214 6.773191 6.532766 6.569447 6.830680 25 C 7.334555 5.583052 5.284165 5.209678 5.523108 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558678 3.558897 2.529422 3.631765 3.688051 28 C 4.185990 4.691687 3.804271 4.784156 4.697499 29 C 4.493378 5.048922 4.347064 5.135737 5.137934 30 C 4.198644 4.366753 3.844404 4.425712 4.665963 31 C 3.550105 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596356 7.553062 33 H 1.080664 2.847369 3.527439 4.801007 5.821618 34 H 4.367852 2.664210 1.921353 2.471335 3.047981 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081394 5.685942 5.839989 4.953253 5.697591 37 H 8.536303 6.468895 6.753557 6.299202 7.052297 38 H 10.000300 8.254358 8.482522 8.257726 8.857435 39 H 8.558342 7.242883 6.880275 7.044925 7.164078 40 H 6.801337 5.117946 4.578781 4.582145 4.735595 41 H 3.866231 3.802877 2.723067 3.875151 3.838121 42 H 5.317317 6.094078 5.431388 6.189477 6.109230 43 H 4.861308 5.049462 4.694528 5.099566 5.379332 44 H 2.727156 1.090495 2.193534 2.810508 4.225312 45 H 3.309752 1.091109 2.181672 2.753609 4.188534 46 H 5.989651 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590448 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032129 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942894 3.760036 2.451131 2.424764 25 C 4.148633 3.760447 2.481928 3.717060 1.403020 26 C 3.850538 6.217345 5.715417 10.201495 6.704822 27 C 4.868684 7.214052 6.515480 10.418053 7.307861 28 C 6.128997 8.515350 7.874786 11.750000 8.692423 29 C 6.577151 8.977097 8.523772 12.808450 9.494577 30 C 5.864867 8.202108 7.933817 12.641160 9.044729 31 C 4.514113 6.830387 6.574634 11.406109 7.713062 32 H 6.760685 7.930242 7.035221 8.807483 7.110784 33 H 5.676587 7.563470 7.156860 11.195692 8.010058 34 H 2.411572 4.130461 3.107314 7.020439 3.705658 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942312 37 H 4.824470 2.746867 2.727993 4.584371 2.163249 38 H 6.862315 5.077542 4.648186 2.673236 3.408985 39 H 6.175243 5.882380 4.631240 2.673440 3.409785 40 H 3.767090 4.026923 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645630 6.838939 42 H 7.644929 10.048611 9.603721 13.823508 10.567166 43 H 6.510230 8.766091 8.639191 13.541788 9.826111 44 H 3.358535 5.079292 4.952739 9.799786 6.063227 45 H 2.559666 3.873046 3.486728 8.044837 4.416087 46 H 2.756277 4.797544 4.168461 8.517317 5.049752 47 H 2.702844 4.532569 4.420773 9.432599 5.596544 48 H 3.435154 5.726784 5.396693 10.188772 6.502489 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967750 8.999346 8.948746 7.848957 6.649170 27 C 8.626406 9.519895 9.267741 8.056533 6.988401 28 C 10.012703 10.904169 10.626536 9.394510 8.353504 29 C 10.779929 11.772538 11.621582 10.443301 9.318888 30 C 10.267460 11.363463 11.376515 10.290898 9.073318 31 C 8.911963 10.034642 10.110561 9.076339 7.823795 32 H 7.870857 8.303506 8.027313 7.276940 6.788552 33 H 9.013798 9.972185 10.032690 9.142599 8.093500 34 H 5.029105 5.919978 5.767523 4.660874 3.470319 35 H 6.798026 8.064150 8.383623 7.524477 6.151319 36 H 2.940068 4.261571 5.278892 5.290525 4.290613 37 H 1.085425 2.135493 3.390970 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159207 1.085231 2.150504 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173509 8.950660 8.566805 7.304552 6.340158 42 H 11.858477 12.838614 12.658133 11.460028 10.359184 43 H 11.003503 12.152389 12.248222 11.207626 9.956467 44 H 7.008756 8.164217 8.485011 7.726934 6.498108 45 H 5.334772 6.432235 6.740329 6.042868 4.862317 46 H 6.414287 7.393181 7.255108 6.088652 4.861356 47 H 6.810869 7.960170 8.092002 7.109719 5.797908 48 H 7.817830 8.910146 8.888489 7.763993 6.487879 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505316 5.409706 6.183881 6.968702 7.043647 33 H 3.030662 3.512075 3.879361 3.860342 3.416329 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762007 4.048221 5.009261 5.062525 4.102167 36 H 7.271772 8.289727 9.586770 10.019100 9.199819 37 H 8.272254 9.072978 10.446396 11.099570 10.462139 38 H 9.974961 10.538939 11.924216 12.763883 12.310519 39 H 8.074753 8.095909 9.377907 10.519150 10.509588 40 H 5.839974 6.066720 7.409635 8.421527 8.264762 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961398 4.031806 45 H 3.453183 4.464926 5.683818 6.108720 5.414064 46 H 3.329987 3.685401 4.785855 5.490959 5.257440 47 H 4.009112 4.748893 5.679456 6.002246 5.433259 48 H 2.665062 3.207688 3.966855 4.283290 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360997 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989131 4.939237 0.000000 35 H 2.822374 7.099865 4.712153 3.477652 0.000000 36 H 7.829591 8.735614 8.487373 5.170395 5.219459 37 H 9.082713 8.330923 9.187278 5.557939 6.815581 38 H 10.966888 9.052495 10.808148 6.942216 8.936789 39 H 9.373932 7.330155 9.424475 4.961415 8.060590 40 H 7.073575 6.440854 7.518577 2.702766 5.604252 41 H 3.371261 5.056071 4.098354 3.176403 4.531536 42 H 3.392062 7.725355 4.622343 6.934255 6.071687 43 H 2.137792 7.847873 3.938386 6.552723 4.573019 44 H 2.798014 5.163448 2.683089 3.642088 2.564054 45 H 4.096692 4.614387 3.792526 2.553048 3.056117 46 H 4.259935 7.311403 6.160077 2.614715 3.063811 47 H 4.433113 8.530627 6.745530 3.861260 2.517165 48 H 3.079326 7.764581 5.621799 3.716566 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324854 0.000000 38 H 4.726925 2.462430 0.000000 39 H 6.304285 4.964000 4.308053 0.000000 40 H 4.757447 4.302352 4.962821 2.477660 0.000000 41 H 8.185041 8.731377 9.990712 7.242132 5.376640 42 H 11.087234 12.184091 13.834450 11.493624 9.442188 43 H 9.715359 11.115003 13.068759 11.478068 9.187958 44 H 5.965123 7.011266 8.965108 8.253684 6.074929 45 H 4.771737 5.428764 7.244225 6.627731 4.575811 46 H 5.813797 6.860505 8.424262 6.308052 3.967210 47 H 5.432622 7.011657 8.900196 7.514936 5.116633 48 H 6.732041 8.111481 9.907127 8.017520 5.634194 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958045 4.510629 0.000000 45 H 4.539420 7.164354 6.068055 1.773115 0.000000 46 H 3.523771 6.454828 6.092447 4.758595 4.400916 47 H 4.916923 6.925444 6.014078 4.910571 4.845286 48 H 3.563210 5.188128 4.585724 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737404 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431387099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887300782 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000010 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 624. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3112 1506. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 624. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2788 2669. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000351 -0.000002975 -0.000001835 2 9 -0.000000559 -0.000001603 -0.000000995 3 9 0.000002130 0.000002574 0.000001279 4 8 0.000000627 0.000000864 0.000000415 5 7 -0.000002055 0.000000607 0.000000894 6 7 -0.000002366 0.000001499 0.000001160 7 7 -0.000002659 0.000002232 0.000001779 8 7 0.000000368 -0.000000924 -0.000000619 9 7 0.000000164 0.000002043 0.000001293 10 6 -0.000002752 0.000002289 0.000001993 11 6 -0.000002537 0.000000975 0.000001188 12 6 -0.000001299 -0.000000304 -0.000000007 13 6 0.000000031 -0.000000149 -0.000000135 14 6 0.000000778 -0.000001245 -0.000001006 15 6 0.000002259 -0.000001207 -0.000001129 16 6 0.000000488 -0.000001751 -0.000000996 17 6 -0.000000295 -0.000002580 -0.000001586 18 6 0.000000087 -0.000001318 -0.000000922 19 6 0.000000085 0.000001496 0.000000868 20 6 0.000000028 -0.000000610 -0.000000479 21 6 -0.000000691 -0.000001045 -0.000000556 22 6 -0.000000679 -0.000000330 -0.000000082 23 6 0.000000161 0.000000725 0.000000465 24 6 0.000000807 0.000001142 0.000000608 25 6 0.000000748 0.000000480 0.000000153 26 6 0.000000554 0.000000123 0.000000015 27 6 0.000001154 0.000001205 0.000000610 28 6 0.000001409 0.000001585 0.000000707 29 6 0.000001124 0.000000788 0.000000341 30 6 0.000000433 -0.000000275 -0.000000210 31 6 0.000000181 -0.000000537 -0.000000472 32 1 -0.000002981 0.000003074 0.000002445 33 1 -0.000002325 0.000000709 0.000000778 34 1 0.000000577 0.000000446 0.000000176 35 1 0.000000346 -0.000002023 -0.000001317 36 1 -0.000000721 -0.000003103 -0.000001868 37 1 -0.000001289 -0.000001868 -0.000000942 38 1 -0.000001222 -0.000000631 -0.000000181 39 1 0.000001403 0.000001995 0.000001023 40 1 0.000001356 0.000000736 0.000000270 41 1 0.000001461 0.000001812 0.000000919 42 1 0.000001354 0.000001080 0.000000466 43 1 0.000000145 -0.000000875 -0.000000570 44 1 -0.000001849 -0.000001085 -0.000000292 45 1 -0.000001690 -0.000000632 -0.000000154 46 1 0.000002728 -0.000000452 -0.000000737 47 1 0.000002737 -0.000001960 -0.000001694 48 1 0.000002598 -0.000000997 -0.000001061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 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 0.000000192 RMS 0.000000045 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= -2.00D-11 DEPred=-9.69D-12 R= 2.07D+00 Trust test= 2.07D+00 RLast= 5.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-3.62487943D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278084D-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 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 -0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00001 -0.00001 2.59040 D16 0.54158 -0.00000 0.00000 -0.00001 -0.00001 0.54157 D17 1.48100 0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00608 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07742 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33832 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32950 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02835 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85476 0.00000 0.00000 0.00003 0.00003 2.85478 D74 -0.28469 0.00000 0.00000 0.00003 0.00003 -0.28466 D75 -0.29986 0.00000 0.00000 0.00003 0.00003 -0.29983 D76 2.84388 0.00000 0.00000 0.00003 0.00003 2.84390 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.002594D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995284 7.984994 6.707001 2 9 0 -2.013257 10.796956 2.824106 3 9 0 2.465005 9.474909 0.055340 4 8 0 1.049349 8.394186 4.508635 5 7 0 1.082629 11.161258 5.094714 6 7 0 2.109827 10.877148 5.921980 7 7 0 2.698295 12.493217 4.451689 8 7 0 -0.529510 7.361453 6.476906 9 7 0 3.814723 4.262538 11.911969 10 6 0 3.050882 11.702720 5.498306 11 6 0 1.451407 12.117203 4.223884 12 6 0 -0.144338 10.404385 5.144986 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387560 8.322385 4.373126 15 6 0 -1.376795 7.100106 3.447923 16 6 0 -1.519751 7.874607 5.800606 17 6 0 -2.201346 7.297037 8.062450 18 6 0 -0.888213 7.035641 7.764944 19 6 0 3.015739 4.734964 11.210632 20 6 0 0.111599 6.450096 8.664308 21 6 0 -0.089918 6.416682 10.052584 22 6 0 0.857136 5.851884 10.892020 23 6 0 2.034204 5.314804 10.349165 24 6 0 2.251425 5.349820 8.964343 25 6 0 1.294777 5.913934 8.134132 26 6 0 0.063573 9.644276 2.769433 27 6 0 1.204420 9.322827 2.034225 28 6 0 1.351658 9.799484 0.739532 29 6 0 0.395583 10.598720 0.128777 30 6 0 -0.747996 10.925732 0.851695 31 6 0 -0.893004 10.448035 2.145213 32 1 0 4.024827 11.739400 5.967471 33 1 0 0.788539 12.504021 3.463087 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957265 4.125857 36 1 0 -2.739490 7.104880 8.980150 37 1 0 -0.985597 6.851368 10.484965 38 1 0 0.697375 5.831391 11.965103 39 1 0 3.163180 4.933154 8.548628 40 1 0 1.454067 5.936131 7.061427 41 1 0 1.973104 8.705233 2.482056 42 1 0 0.544975 10.954414 -0.884949 43 1 0 -1.528243 11.547348 0.425290 44 1 0 -0.975345 11.056834 4.874954 45 1 0 -0.275454 10.079371 6.178278 46 1 0 -0.498779 6.482916 3.651681 47 1 0 -2.274105 6.495435 3.601928 48 1 0 -1.346561 7.413055 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893709 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621613 4.241521 4.796236 0.000000 5 N 5.414563 3.856538 5.490904 2.828654 0.000000 6 N 5.919711 5.157817 6.042342 3.047501 1.349156 7 N 7.604429 5.265458 5.337836 4.418633 2.190427 8 N 2.553779 5.229449 7.393939 2.726431 4.352926 9 N 9.344761 12.619557 13.021913 8.917801 10.076291 10 C 7.199899 5.798039 5.910354 3.991489 2.080886 11 C 6.558512 3.963121 5.038438 3.755475 1.344683 12 C 4.052312 3.005571 5.794575 2.422959 1.442509 13 C 4.016606 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744879 3.802753 5.648782 2.947190 5.025300 16 C 1.735205 4.200384 7.172679 2.922229 4.251204 17 C 1.714895 6.302782 9.520072 4.939671 5.875725 18 C 2.541705 6.310714 8.753977 4.025338 5.294815 19 C 8.183996 11.505320 12.133052 7.885009 9.079572 20 C 3.979910 7.584073 9.423500 4.682785 5.989987 21 C 4.700392 8.668157 10.762216 5.995317 6.961777 22 C 6.075004 9.888586 11.538856 6.873707 7.864417 23 C 6.759514 10.151968 11.111026 6.675652 7.918066 24 C 6.290285 9.249936 9.819996 5.528697 7.079048 25 C 4.972989 7.936206 8.906001 4.399558 6.067740 26 C 5.254928 2.375896 3.627928 2.357817 2.957472 27 C 6.423562 3.626350 2.351210 2.647475 3.572290 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848730 3.620304 2.356024 4.946770 5.044701 30 C 6.926965 2.346885 3.614200 4.797122 4.627080 31 C 5.594288 1.355584 4.073177 3.684670 3.620963 32 H 7.995275 6.872220 6.520296 4.708729 3.122896 33 H 6.727696 3.342518 4.857859 4.248757 2.133473 34 H 4.076000 4.769019 5.747059 0.978935 3.238997 35 H 2.859139 2.265272 6.244623 3.361279 4.105007 36 H 2.450967 7.214965 10.599814 6.001005 6.794072 37 H 4.426845 8.678278 11.294543 6.499062 7.204687 38 H 6.776531 10.749986 12.579436 7.892447 8.703915 39 H 7.115616 9.692772 9.656653 5.724384 7.419399 40 H 4.911231 7.321534 7.913925 3.566873 5.595344 41 H 6.561538 4.514795 2.592937 2.248799 3.694724 42 H 8.887553 4.508484 2.599922 5.991653 6.007348 43 H 7.369021 2.559813 4.514188 5.767159 5.363697 44 H 4.107645 2.313175 6.129207 3.365007 2.072307 45 H 3.473246 3.845174 6.735419 2.717105 2.046700 46 H 4.221819 4.646447 5.538024 2.604615 5.144908 47 H 3.518574 4.379056 6.626818 3.933538 5.938516 48 H 4.646177 3.474806 4.927621 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431045 6.391809 0.000000 9 N 9.085137 11.164509 7.616794 0.000000 10 C 1.321610 1.358164 5.711695 9.852656 0.000000 11 C 2.203357 1.322124 5.622926 11.242227 2.086688 12 C 2.430738 3.595059 3.343920 9.959342 3.466979 13 C 3.268104 4.342751 2.936114 9.932267 4.233654 14 C 4.599727 5.839198 2.466887 10.018995 5.691438 15 C 5.704695 6.833707 3.156094 10.326845 6.707641 16 C 4.712093 6.398675 1.304333 8.879888 5.969633 17 C 5.998752 8.002772 2.305024 7.760159 7.319206 18 C 5.209793 7.322967 1.376178 6.856057 6.514273 19 C 8.155793 10.294395 6.471121 1.163372 9.010079 20 C 5.577819 7.807462 2.454856 5.389419 6.800956 21 C 6.465023 8.721722 3.724421 4.831549 7.651684 22 C 7.178009 9.432657 4.867732 3.509080 8.254511 23 C 7.109526 9.314014 5.075016 2.592271 8.085168 24 C 6.310894 8.461197 4.238822 3.509214 7.280926 25 C 5.494672 7.669238 2.858274 4.832110 6.598600 26 C 3.955463 4.229446 4.394131 11.252564 4.539599 27 C 4.283727 4.257601 5.156638 11.401317 4.590552 28 C 5.347331 4.780140 6.511547 12.710146 5.399593 29 C 6.047921 5.251587 7.185710 13.808741 6.091081 30 C 5.820421 5.224356 6.662943 13.694752 6.051957 31 C 4.844079 4.732867 5.331292 12.482491 5.326510 32 H 2.100660 2.150703 6.337817 9.554301 1.081679 33 H 3.230893 2.150493 6.104618 12.184557 3.146807 34 H 3.245666 4.995455 1.870688 8.083820 4.361172 35 H 5.084544 6.084250 3.317759 10.924785 6.118691 36 H 6.862820 8.894417 3.349041 7.722188 8.172624 37 H 6.827107 9.044442 4.066047 5.637504 8.043354 38 H 7.998376 10.238896 5.828091 3.490270 9.046046 39 H 6.583305 8.611363 4.881048 3.490887 7.425907 40 H 5.112926 7.166185 2.511531 5.648129 6.184393 41 H 4.070502 4.330610 4.901800 10.585478 4.386833 42 H 6.984914 5.956879 8.262009 14.806538 6.898223 43 H 6.625581 5.913560 7.425715 14.613677 6.835790 44 H 3.262949 3.967112 4.052266 10.891593 4.125074 45 H 2.528182 4.201303 2.746052 9.134566 3.763261 46 H 5.591812 6.854561 2.958828 9.579600 6.576965 47 H 6.618226 7.837107 3.472621 10.541179 7.685542 48 H 6.028581 6.809860 4.157302 11.270446 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325130 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811377 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953196 2.505704 1.501892 2.481009 17 C 7.163183 4.732703 4.781183 3.914677 4.691750 18 C 6.620816 4.331970 4.226437 3.661897 4.345059 19 C 10.283931 8.883720 8.850379 8.888764 9.227563 20 C 7.323151 5.299766 5.225424 4.916013 5.463378 21 C 8.297311 6.323705 6.461975 6.129586 6.763481 22 C 9.169047 7.399771 7.522652 7.323798 7.871663 23 C 9.172314 7.598247 7.554881 7.514456 7.902490 24 C 8.301172 6.773167 6.532754 6.569446 6.830693 25 C 7.334515 5.583027 5.284152 5.209677 5.523120 26 C 3.186986 2.502848 1.520204 2.534762 3.001301 27 C 3.558672 3.558898 2.529422 3.631763 3.688049 28 C 4.185986 4.691688 3.804271 4.784155 4.697497 29 C 4.493379 5.048924 4.347065 5.135737 5.137933 30 C 4.198647 4.366756 3.844404 4.425713 4.665962 31 C 3.550107 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596353 7.553058 33 H 1.080664 2.847370 3.527434 4.801006 5.821614 34 H 4.367841 2.664206 1.921353 2.471336 3.047985 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081403 5.685950 5.839992 4.953252 5.697587 37 H 8.536342 6.468926 6.753577 6.299209 7.052295 38 H 10.000323 8.254377 8.482536 8.257731 8.857436 39 H 8.558279 7.242846 6.880255 7.044923 7.164094 40 H 6.801273 5.117904 4.578756 4.582141 4.735613 41 H 3.866222 3.802878 2.723067 3.875150 3.838119 42 H 5.317318 6.094080 5.431388 6.189477 6.109229 43 H 4.861314 5.049465 4.694528 5.099568 5.379332 44 H 2.727160 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989644 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226048 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217348 5.715419 10.201494 6.704822 27 C 4.868683 7.214053 6.515480 10.418052 7.307861 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977099 8.523773 12.808449 9.494578 30 C 5.864869 8.202112 7.933819 12.641159 9.044730 31 C 4.514116 6.830391 6.574636 11.406108 7.713063 32 H 6.760681 7.930243 7.035213 8.807447 7.110767 33 H 5.676589 7.563480 7.156861 11.195674 8.010053 34 H 2.411573 4.130464 3.107317 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611673 2.942314 37 H 4.824474 2.746861 2.727994 4.584371 2.163250 38 H 6.862317 5.077539 4.648187 2.673236 3.408985 39 H 6.175241 5.882384 4.631241 2.673440 3.409786 40 H 3.767088 4.026929 2.681443 4.593204 2.153046 41 H 4.889044 7.109841 6.235670 9.645630 6.838938 42 H 7.644930 10.048613 9.603722 13.823507 10.567166 43 H 6.510232 8.766095 8.639194 13.541786 9.826112 44 H 3.358538 5.079299 4.952740 9.799776 6.063224 45 H 2.559667 3.873054 3.486729 8.044826 4.416083 46 H 2.756278 4.797542 4.168465 8.517330 5.049759 47 H 2.702842 4.532562 4.420772 9.432609 5.596547 48 H 3.435154 5.726781 5.396695 10.188782 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410826 1.386597 0.000000 26 C 7.967761 8.999355 8.948746 7.848946 6.649158 27 C 8.626417 9.519904 9.267740 8.056521 6.988389 28 C 10.012713 10.904178 10.626536 9.394499 8.353492 29 C 10.779939 11.772547 11.621582 10.443291 9.318877 30 C 10.267471 11.363472 11.376515 10.290888 9.073308 31 C 8.911974 10.034651 10.110561 9.076330 7.823785 32 H 7.870870 8.303511 8.027282 7.276876 6.788493 33 H 9.013814 9.972195 10.032676 9.142562 8.093465 34 H 5.029117 5.919987 5.767524 4.660863 3.470306 35 H 6.798029 8.064152 8.383623 7.524475 6.151316 36 H 2.940063 4.261568 5.278895 5.290531 4.290619 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173520 8.950669 8.566804 7.304540 6.340145 42 H 11.858488 12.838624 12.658133 11.460018 10.359173 43 H 11.003514 12.152398 12.248222 11.207617 9.956457 44 H 7.008769 8.164225 8.485003 7.726911 6.498085 45 H 5.334787 6.432244 6.740320 6.042841 4.862288 46 H 6.414290 7.393187 7.255120 6.088670 4.861373 47 H 6.810863 7.960168 8.092010 7.109736 5.797925 48 H 7.817832 8.910151 8.888498 7.764005 6.487890 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409708 6.183887 6.968709 7.043654 33 H 3.030656 3.512065 3.879352 3.860337 3.416329 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009262 5.062527 4.102169 36 H 7.271775 8.289728 9.586771 10.019102 9.199823 37 H 8.272274 9.072997 10.446416 11.099591 10.462159 38 H 9.974976 10.538954 11.924231 12.763898 12.310534 39 H 8.074734 8.095889 9.377887 10.519131 10.509570 40 H 5.839951 6.066695 7.409611 8.421506 8.264743 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740054 3.978429 4.908929 4.961402 4.031810 45 H 3.453184 4.464926 5.683818 6.108721 5.414066 46 H 3.329985 3.685396 4.785849 5.490954 5.257437 47 H 4.009113 4.748892 5.679454 6.002246 5.433260 48 H 2.665062 3.207688 3.966855 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989118 4.939227 0.000000 35 H 2.822377 7.099864 4.712156 3.477652 0.000000 36 H 7.829595 8.735617 8.487385 5.170399 5.219458 37 H 9.082733 8.330963 9.187317 5.557959 6.815587 38 H 10.966902 9.052519 10.808171 6.942230 8.936792 39 H 9.373914 7.330061 9.424419 4.961396 8.060586 40 H 7.073555 6.440767 7.518521 2.702735 5.604247 41 H 3.371261 5.056071 4.098342 3.176401 4.531535 42 H 3.392062 7.725363 4.622339 6.934254 6.071689 43 H 2.137792 7.847882 3.938390 6.552724 4.573022 44 H 2.798018 5.163449 2.683096 3.642086 2.564056 45 H 4.096694 4.614385 3.792528 2.553044 3.056115 46 H 4.259933 7.311396 6.160069 2.614719 3.063811 47 H 4.433114 8.530622 6.745529 3.861262 2.517166 48 H 3.079326 7.764581 5.621796 3.716571 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324839 0.000000 38 H 4.726919 2.462429 0.000000 39 H 6.304294 4.963999 4.308053 0.000000 40 H 4.757457 4.302352 4.962821 2.477659 0.000000 41 H 8.185041 8.731396 9.990727 7.242110 5.376613 42 H 11.087236 12.184112 13.834465 11.493605 9.442167 43 H 9.715363 11.115024 13.068773 11.478050 9.187941 44 H 5.965131 7.011296 8.965125 8.253649 6.074892 45 H 4.771746 5.428798 7.244244 6.627692 4.575766 46 H 5.813795 6.860504 8.424265 6.308074 3.967234 47 H 5.432613 7.011643 8.900188 7.514961 5.116662 48 H 6.732036 8.111480 9.907129 8.017536 5.634209 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510634 0.000000 45 H 4.539419 7.164355 6.068057 1.773115 0.000000 46 H 3.523765 6.454823 6.092444 4.758597 4.400915 47 H 4.916920 6.925444 6.014080 4.910574 4.845285 48 H 3.563211 5.188127 4.585723 4.419879 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8433167702 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7889081403 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000011 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2791. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2390 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1511. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2390 71. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000101 -0.000003055 -0.000001913 2 9 -0.000000479 -0.000001650 -0.000000891 3 9 0.000002088 0.000002598 0.000001293 4 8 0.000000616 0.000000627 0.000000322 5 7 -0.000002002 0.000000746 0.000000713 6 7 -0.000002214 0.000001430 0.000001355 7 7 -0.000002955 0.000002134 0.000001891 8 7 0.000000503 -0.000000837 -0.000000638 9 7 0.000000171 0.000002037 0.000001286 10 6 -0.000002715 0.000002297 0.000001883 11 6 -0.000002338 0.000001222 0.000001064 12 6 -0.000001533 -0.000000392 0.000000030 13 6 0.000000223 -0.000000195 -0.000000134 14 6 0.000000742 -0.000001381 -0.000000925 15 6 0.000002344 -0.000001139 -0.000001126 16 6 0.000000290 -0.000001528 -0.000001168 17 6 -0.000000435 -0.000002486 -0.000001491 18 6 -0.000000026 -0.000001409 -0.000000882 19 6 -0.000000040 0.000001562 0.000000773 20 6 0.000000052 -0.000000687 -0.000000349 21 6 -0.000000671 -0.000000991 -0.000000475 22 6 -0.000000510 -0.000000383 -0.000000147 23 6 0.000000102 0.000000742 0.000000510 24 6 0.000000810 0.000001121 0.000000696 25 6 0.000000843 0.000000382 0.000000148 26 6 0.000000435 0.000000176 0.000000016 27 6 0.000001180 0.000001255 0.000000560 28 6 0.000001512 0.000001495 0.000000752 29 6 0.000001093 0.000000833 0.000000320 30 6 0.000000450 -0.000000262 -0.000000276 31 6 0.000000137 -0.000000621 -0.000000318 32 1 -0.000003041 0.000003082 0.000002456 33 1 -0.000002310 0.000000646 0.000000831 34 1 0.000000533 0.000000459 0.000000214 35 1 0.000000353 -0.000001993 -0.000001345 36 1 -0.000000666 -0.000003143 -0.000001851 37 1 -0.000001297 -0.000001807 -0.000000960 38 1 -0.000001224 -0.000000592 -0.000000213 39 1 0.000001361 0.000001962 0.000001006 40 1 0.000001323 0.000000719 0.000000199 41 1 0.000001448 0.000001830 0.000000903 42 1 0.000001355 0.000001084 0.000000453 43 1 0.000000138 -0.000000871 -0.000000582 44 1 -0.000001838 -0.000000988 -0.000000402 45 1 -0.000001742 -0.000000612 -0.000000075 46 1 0.000002707 -0.000000455 -0.000000744 47 1 0.000002729 -0.000001963 -0.000001702 48 1 0.000002602 -0.000001000 -0.000001072 ------------------------------------------------------------------- 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 0.000000205 RMS 0.000000047 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= 2.82D-11 DEPred=-1.00D-11 R=-2.81D+00 Trust test=-2.81D+00 RLast= 6.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-3.85294514D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278073D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00001 0.00001 2.59041 D16 0.54157 0.00000 0.00000 0.00001 0.00001 0.54158 D17 1.48099 0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94595 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00608 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11333 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07742 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33832 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32950 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02835 D73 2.85478 -0.00000 0.00000 -0.00003 -0.00003 2.85476 D74 -0.28466 -0.00000 0.00000 -0.00003 -0.00003 -0.28469 D75 -0.29983 -0.00000 0.00000 -0.00003 -0.00003 -0.29986 D76 2.84390 -0.00000 0.00000 -0.00003 -0.00003 2.84388 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 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 0.000022 0.000004 NO Predicted change in Energy=-1.082866D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995278 7.985002 6.707003 2 9 0 -2.013258 10.796946 2.824103 3 9 0 2.465015 9.474919 0.055346 4 8 0 1.049352 8.394188 4.508638 5 7 0 1.082621 11.161265 5.094713 6 7 0 2.109821 10.877161 5.921978 7 7 0 2.698275 12.493240 4.451693 8 7 0 -0.529508 7.361450 6.476905 9 7 0 3.814716 4.262516 11.911962 10 6 0 3.050869 11.702742 5.498307 11 6 0 1.451391 12.117217 4.223887 12 6 0 -0.144343 10.404385 5.144985 13 6 0 -0.083826 9.167761 4.205480 14 6 0 -1.387556 8.322380 4.373125 15 6 0 -1.376784 7.100100 3.447924 16 6 0 -1.519748 7.874606 5.800606 17 6 0 -2.201341 7.297046 8.062453 18 6 0 -0.888210 7.035643 7.764945 19 6 0 3.015734 4.734946 11.210627 20 6 0 0.111601 6.450095 8.664308 21 6 0 -0.089899 6.416714 10.052587 22 6 0 0.857152 5.851910 10.892021 23 6 0 2.034201 5.314792 10.349161 24 6 0 2.251404 5.349775 8.964336 25 6 0 1.294759 5.913896 8.134126 26 6 0 0.063577 9.644274 2.769434 27 6 0 1.204427 9.322831 2.034228 28 6 0 1.351665 9.799488 0.739536 29 6 0 0.395588 10.598720 0.128779 30 6 0 -0.747994 10.925727 0.851694 31 6 0 -0.893003 10.448030 2.145212 32 1 0 4.024813 11.739428 5.967472 33 1 0 0.788519 12.504031 3.463091 34 1 0 0.848975 7.941035 5.352922 35 1 0 -2.242247 8.957258 4.125852 36 1 0 -2.739484 7.104892 8.980155 37 1 0 -0.985563 6.851430 10.484970 38 1 0 0.697405 5.831443 11.965107 39 1 0 3.163144 4.933080 8.548618 40 1 0 1.454035 5.936068 7.061419 41 1 0 1.973113 8.705240 2.482061 42 1 0 0.544980 10.954415 -0.884947 43 1 0 -1.528243 11.547340 0.425287 44 1 0 -0.975351 11.056831 4.874948 45 1 0 -0.275460 10.079374 6.178278 46 1 0 -0.498768 6.482912 3.651687 47 1 0 -2.274094 6.495428 3.601925 48 1 0 -1.346547 7.413048 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893701 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621610 4.241520 4.796238 0.000000 5 N 5.414553 3.856535 5.490901 2.828658 0.000000 6 N 5.919703 5.157814 6.042336 3.047504 1.349156 7 N 7.604418 5.265454 5.337841 4.418644 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352931 9 N 9.344760 12.619558 13.021912 8.917800 10.076308 10 C 7.199891 5.798035 5.910351 3.991496 2.080886 11 C 6.558500 3.963117 5.038443 3.755485 1.344683 12 C 4.052301 3.005568 5.794574 2.422961 1.442510 13 C 4.016602 2.878394 4.880015 1.405139 2.474953 14 C 2.854047 2.985707 5.900328 2.441730 3.831674 15 C 3.744886 3.802752 5.648785 2.947188 5.025300 16 C 1.735204 4.200380 7.172681 2.922228 4.251203 17 C 1.714895 6.302776 9.520072 4.939668 5.875718 18 C 2.541704 6.310710 8.753977 4.025335 5.294815 19 C 8.183995 11.505320 12.133052 7.885009 9.079588 20 C 3.979910 7.584071 9.423500 4.682784 5.989993 21 C 4.700393 8.668145 10.762205 5.995304 6.961759 22 C 6.075005 9.888576 11.538846 6.873696 7.864405 23 C 6.759512 10.151967 11.111026 6.675651 7.918079 24 C 6.290283 9.249945 9.820008 5.528708 7.079085 25 C 4.972986 7.936215 8.906014 4.399572 6.067777 26 C 5.254924 2.375896 3.627928 2.357818 2.957471 27 C 6.423561 3.626350 2.351210 2.647476 3.572288 28 C 7.602561 4.082040 1.346480 4.033906 4.571038 29 C 7.848727 3.620304 2.356024 4.946771 5.044697 30 C 6.926961 2.346885 3.614200 4.797123 4.627076 31 C 5.594283 1.355584 4.073177 3.684670 3.620959 32 H 7.995268 6.872215 6.520293 4.708736 3.122896 33 H 6.727682 3.342513 4.857869 4.248767 2.133473 34 H 4.075997 4.769018 5.747060 0.978935 3.239004 35 H 2.859139 2.265268 6.244622 3.361279 4.105007 36 H 2.450968 7.214960 10.599814 6.001002 6.794064 37 H 4.426847 8.678256 11.294522 6.499039 7.204646 38 H 6.776532 10.749971 12.579419 7.892430 8.703890 39 H 7.115613 9.692788 9.656675 5.724406 7.419456 40 H 4.911226 7.321551 7.913950 3.566905 5.595405 41 H 6.561538 4.514795 2.592937 2.248800 3.694723 42 H 8.887550 4.508484 2.599922 5.991654 6.007344 43 H 7.369016 2.559814 4.514188 5.767159 5.363693 44 H 4.107634 2.313170 6.129203 3.365008 2.072306 45 H 3.473234 3.845171 6.735418 2.717108 2.046701 46 H 4.221824 4.646447 5.538031 2.604615 5.144910 47 H 3.518585 4.379053 6.626821 3.933537 5.938517 48 H 4.646183 3.474807 4.927622 3.338422 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431052 6.391818 0.000000 9 N 9.085159 11.164536 7.616792 0.000000 10 C 1.321610 1.358164 5.711704 9.852685 0.000000 11 C 2.203357 1.322123 5.622932 11.242248 2.086688 12 C 2.430739 3.595059 3.343922 9.959352 3.466979 13 C 3.268104 4.342755 2.936114 9.932268 4.233656 14 C 4.599728 5.839200 2.466886 10.018993 5.691441 15 C 5.704695 6.833712 3.156090 10.326834 6.707644 16 C 4.712094 6.398676 1.304333 8.879886 5.969635 17 C 5.998747 8.002765 2.305024 7.760158 7.319201 18 C 5.209796 7.322969 1.376178 6.856056 6.514277 19 C 8.155813 10.294420 6.471119 1.163372 9.010106 20 C 5.577828 7.807471 2.454856 5.389418 6.800967 21 C 6.465005 8.721703 3.724418 4.831549 7.651665 22 C 7.177998 9.432646 4.867729 3.509079 8.254500 23 C 7.109544 9.314035 5.075015 2.592271 8.085190 24 C 6.310941 8.461248 4.238823 3.509213 7.280981 25 C 5.494718 7.669286 2.858277 4.832110 6.598651 26 C 3.955459 4.229449 4.394130 11.252564 4.539598 27 C 4.283722 4.257606 5.156638 11.401317 4.590552 28 C 5.347325 4.780143 6.511547 12.710146 5.399590 29 C 6.047915 5.251587 7.185710 13.808741 6.091077 30 C 5.820416 5.224353 6.662943 13.694752 6.051952 31 C 4.844075 4.732866 5.331291 12.482492 5.326507 32 H 2.100660 2.150703 6.337827 9.554335 1.081679 33 H 3.230893 2.150493 6.104622 12.184575 3.146808 34 H 3.245673 4.995468 1.870687 8.083819 4.361183 35 H 5.084544 6.084250 3.317759 10.924784 6.118692 36 H 6.862814 8.894407 3.349041 7.722185 8.172617 37 H 6.827064 9.044396 4.066041 5.637505 8.043308 38 H 7.998349 10.238867 5.828087 3.490270 9.046018 39 H 6.583375 8.611441 4.881050 3.490886 7.425990 40 H 5.113001 7.166261 2.511536 5.648129 6.184474 41 H 4.070498 4.330618 4.901802 10.585478 4.386834 42 H 6.984907 5.956878 8.262009 14.806539 6.898218 43 H 6.625576 5.913555 7.425714 14.613678 6.835784 44 H 3.262950 3.967108 4.052269 10.891604 4.125073 45 H 2.528185 4.201303 2.746057 9.134578 3.763263 46 H 5.591814 6.854571 2.958822 9.579585 6.576971 47 H 6.618228 7.837111 3.472619 10.541168 7.685546 48 H 6.028579 6.809863 4.157298 11.270434 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953194 2.505703 1.501892 2.481010 17 C 7.163175 4.732696 4.781180 3.914677 4.691754 18 C 6.620817 4.331969 4.226435 3.661896 4.345058 19 C 10.283950 8.883729 8.850379 8.888762 9.227553 20 C 7.323158 5.299769 5.225423 4.916012 5.463374 21 C 8.297292 6.323689 6.461963 6.129582 6.763480 22 C 9.169035 7.399760 7.522642 7.323794 7.871660 23 C 9.172330 7.598254 7.554882 7.514454 7.902482 24 C 8.301214 6.773192 6.532766 6.569447 6.830680 25 C 7.334555 5.583053 5.284165 5.209678 5.523108 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558678 3.558897 2.529422 3.631765 3.688051 28 C 4.185990 4.691686 3.804271 4.784156 4.697499 29 C 4.493379 5.048922 4.347064 5.135737 5.137934 30 C 4.198646 4.366753 3.844404 4.425712 4.665963 31 C 3.550106 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596356 7.553062 33 H 1.080664 2.847369 3.527439 4.801007 5.821618 34 H 4.367851 2.664210 1.921354 2.471335 3.047981 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081393 5.685942 5.839989 4.953253 5.697592 37 H 8.536299 6.468893 6.753555 6.299202 7.052298 38 H 10.000297 8.254357 8.482521 8.257726 8.857435 39 H 8.558342 7.242884 6.880276 7.044926 7.164078 40 H 6.801338 5.117948 4.578782 4.582145 4.735594 41 H 3.866230 3.802877 2.723067 3.875151 3.838121 42 H 5.317318 6.094078 5.431388 6.189477 6.109230 43 H 4.861310 5.049462 4.694528 5.099566 5.379332 44 H 2.727155 1.090495 2.193534 2.810509 4.225312 45 H 3.309752 1.091109 2.181672 2.753609 4.188534 46 H 5.989651 4.211117 2.772594 2.166578 1.092407 47 H 6.772783 4.711350 3.507551 2.172200 1.092936 48 H 5.768929 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726344 6.610086 5.692689 0.000000 20 C 3.590448 2.535598 1.466745 4.226046 0.000000 21 C 4.716913 3.032129 2.500736 3.716767 1.403224 22 C 5.971890 4.410132 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942894 3.760036 2.451130 2.424764 25 C 4.148633 3.760447 2.481928 3.717060 1.403020 26 C 3.850538 6.217345 5.715417 10.201494 6.704821 27 C 4.868684 7.214052 6.515479 10.418052 7.307861 28 C 6.128997 8.515350 7.874786 11.749999 8.692422 29 C 6.577152 8.977097 8.523772 12.808449 9.494577 30 C 5.864867 8.202108 7.933817 12.641160 9.044729 31 C 4.514113 6.830387 6.574633 11.406108 7.713062 32 H 6.760684 7.930239 7.035219 8.807479 7.110781 33 H 5.676587 7.563470 7.156860 11.195691 8.010057 34 H 2.411572 4.130460 3.107314 7.020439 3.705657 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611670 2.942312 37 H 4.824470 2.746867 2.727993 4.584371 2.163249 38 H 6.862315 5.077542 4.648186 2.673236 3.408984 39 H 6.175243 5.882380 4.631240 2.673440 3.409785 40 H 3.767090 4.026923 2.681442 4.593205 2.153046 41 H 4.889045 7.109841 6.235671 9.645629 6.838939 42 H 7.644929 10.048611 9.603721 13.823507 10.567166 43 H 6.510230 8.766091 8.639191 13.541787 9.826111 44 H 3.358535 5.079292 4.952739 9.799786 6.063227 45 H 2.559665 3.873045 3.486728 8.044837 4.416087 46 H 2.756277 4.797544 4.168461 8.517317 5.049752 47 H 2.702844 4.532570 4.420773 9.432599 5.596544 48 H 3.435154 5.726784 5.396693 10.188772 6.502489 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967749 8.999346 8.948746 7.848957 6.649170 27 C 8.626406 9.519894 9.267740 8.056533 6.988401 28 C 10.012702 10.904168 10.626536 9.394510 8.353505 29 C 10.779928 11.772537 11.621582 10.443301 9.318888 30 C 10.267459 11.363463 11.376514 10.290898 9.073319 31 C 8.911962 10.034642 10.110560 9.076340 7.823795 32 H 7.870852 8.303501 8.027309 7.276939 6.788550 33 H 9.013796 9.972183 10.032689 9.142599 8.093500 34 H 5.029104 5.919977 5.767523 4.660874 3.470319 35 H 6.798026 8.064149 8.383623 7.524477 6.151319 36 H 2.940068 4.261571 5.278892 5.290525 4.290612 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173508 8.950659 8.566804 7.304552 6.340159 42 H 11.858477 12.838614 12.658133 11.460029 10.359184 43 H 11.003502 12.152389 12.248222 11.207627 9.956467 44 H 7.008756 8.164217 8.485012 7.726935 6.498109 45 H 5.334771 6.432234 6.740330 6.042869 4.862318 46 H 6.414287 7.393181 7.255108 6.088652 4.861356 47 H 6.810869 7.960171 8.092002 7.109719 5.797908 48 H 7.817830 8.910146 8.888489 7.763993 6.487879 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505317 5.409707 6.183883 6.968704 7.043649 33 H 3.030662 3.512074 3.879361 3.860342 3.416330 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062525 4.102167 36 H 7.271772 8.289727 9.586769 10.019100 9.199819 37 H 8.272253 9.072976 10.446395 11.099569 10.462138 38 H 9.974960 10.538938 11.924215 12.763882 12.310518 39 H 8.074754 8.095910 9.377908 10.519151 10.509589 40 H 5.839975 6.066721 7.409636 8.421528 8.264763 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961397 4.031805 45 H 3.453183 4.464926 5.683818 6.108720 5.414064 46 H 3.329987 3.685401 4.785855 5.490959 5.257440 47 H 4.009112 4.748894 5.679456 6.002246 5.433259 48 H 2.665062 3.207689 3.966855 4.283290 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360998 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989130 4.939236 0.000000 35 H 2.822374 7.099865 4.712154 3.477651 0.000000 36 H 7.829591 8.735611 8.487373 5.170395 5.219459 37 H 9.082712 8.330917 9.187276 5.557938 6.815581 38 H 10.966887 9.052489 10.808146 6.942215 8.936789 39 H 9.373932 7.330154 9.424475 4.961416 8.060590 40 H 7.073576 6.440854 7.518578 2.702767 5.604252 41 H 3.371261 5.056072 4.098353 3.176403 4.531536 42 H 3.392062 7.725357 4.622344 6.934255 6.071687 43 H 2.137792 7.847875 3.938388 6.552723 4.573019 44 H 2.798014 5.163448 2.683089 3.642089 2.564054 45 H 4.096692 4.614387 3.792526 2.553049 3.056116 46 H 4.259935 7.311403 6.160078 2.614715 3.063811 47 H 4.433113 8.530626 6.745531 3.861260 2.517165 48 H 3.079326 7.764581 5.621800 3.716566 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324855 0.000000 38 H 4.726925 2.462430 0.000000 39 H 6.304285 4.964000 4.308053 0.000000 40 H 4.757447 4.302352 4.962821 2.477660 0.000000 41 H 8.185041 8.731375 9.990711 7.242132 5.376641 42 H 11.087234 12.184090 13.834449 11.493625 9.442188 43 H 9.715359 11.115002 13.068758 11.478068 9.187959 44 H 5.965124 7.011265 8.965107 8.253685 6.074931 45 H 4.771737 5.428762 7.244224 6.627733 4.575814 46 H 5.813797 6.860505 8.424263 6.308052 3.967209 47 H 5.432622 7.011658 8.900196 7.514936 5.116632 48 H 6.732041 8.111481 9.907127 8.017520 5.634193 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958044 4.510629 0.000000 45 H 4.539420 7.164354 6.068055 1.773115 0.000000 46 H 3.523771 6.454828 6.092447 4.758596 4.400916 47 H 4.916923 6.925444 6.014078 4.910572 4.845286 48 H 3.563210 5.188128 4.585724 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737404 0.0661750 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431849243 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887762938 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000012 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2258 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2235. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2198 1152. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000338 -0.000002976 -0.000001838 2 9 -0.000000551 -0.000001604 -0.000001000 3 9 0.000002132 0.000002573 0.000001278 4 8 0.000000627 0.000000864 0.000000418 5 7 -0.000002059 0.000000634 0.000000869 6 7 -0.000002334 0.000001475 0.000001204 7 7 -0.000002711 0.000002211 0.000001773 8 7 0.000000364 -0.000000925 -0.000000620 9 7 0.000000159 0.000002045 0.000001290 10 6 -0.000002750 0.000002301 0.000001983 11 6 -0.000002501 0.000001008 0.000001166 12 6 -0.000001319 -0.000000316 -0.000000009 13 6 0.000000031 -0.000000169 -0.000000137 14 6 0.000000776 -0.000001243 -0.000001001 15 6 0.000002256 -0.000001207 -0.000001130 16 6 0.000000471 -0.000001738 -0.000001019 17 6 -0.000000283 -0.000002582 -0.000001589 18 6 0.000000083 -0.000001328 -0.000000879 19 6 0.000000176 0.000001442 0.000000946 20 6 0.000000015 -0.000000601 -0.000000489 21 6 -0.000000700 -0.000001041 -0.000000554 22 6 -0.000000756 -0.000000293 -0.000000067 23 6 0.000000153 0.000000729 0.000000466 24 6 0.000000810 0.000001149 0.000000527 25 6 0.000000740 0.000000486 0.000000137 26 6 0.000000563 0.000000125 0.000000008 27 6 0.000001154 0.000001203 0.000000611 28 6 0.000001411 0.000001582 0.000000712 29 6 0.000001130 0.000000789 0.000000333 30 6 0.000000426 -0.000000272 -0.000000205 31 6 0.000000166 -0.000000533 -0.000000465 32 1 -0.000002988 0.000003071 0.000002444 33 1 -0.000002313 0.000000700 0.000000794 34 1 0.000000581 0.000000450 0.000000170 35 1 0.000000349 -0.000002024 -0.000001315 36 1 -0.000000719 -0.000003103 -0.000001873 37 1 -0.000001283 -0.000001872 -0.000000945 38 1 -0.000001222 -0.000000633 -0.000000173 39 1 0.000001414 0.000001990 0.000001019 40 1 0.000001357 0.000000737 0.000000271 41 1 0.000001460 0.000001813 0.000000918 42 1 0.000001354 0.000001080 0.000000465 43 1 0.000000144 -0.000000873 -0.000000570 44 1 -0.000001853 -0.000001085 -0.000000290 45 1 -0.000001690 -0.000000632 -0.000000144 46 1 0.000002729 -0.000000452 -0.000000737 47 1 0.000002739 -0.000001957 -0.000001694 48 1 0.000002598 -0.000000997 -0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 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 0.000000198 RMS 0.000000045 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= 4.09D-12 DEPred=-1.08D-11 R=-3.78D-01 Trust test=-3.78D-01 RLast= 6.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-3.70083577D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278084D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00001 -0.00001 2.59040 D16 0.54158 -0.00000 0.00000 -0.00001 -0.00001 0.54157 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00608 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11333 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07742 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33832 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32950 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02835 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85476 0.00000 0.00000 0.00003 0.00003 2.85478 D74 -0.28469 0.00000 0.00000 0.00003 0.00003 -0.28466 D75 -0.29986 0.00000 0.00000 0.00003 0.00003 -0.29983 D76 2.84388 0.00000 0.00000 0.00003 0.00003 2.84390 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 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 0.000021 0.000004 NO Predicted change in Energy=-1.044933D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995284 7.984995 6.707001 2 9 0 -2.013257 10.796956 2.824105 3 9 0 2.465005 9.474910 0.055340 4 8 0 1.049349 8.394186 4.508635 5 7 0 1.082629 11.161258 5.094714 6 7 0 2.109827 10.877149 5.921980 7 7 0 2.698295 12.493217 4.451689 8 7 0 -0.529510 7.361453 6.476906 9 7 0 3.814723 4.262538 11.911969 10 6 0 3.050882 11.702720 5.498306 11 6 0 1.451407 12.117203 4.223884 12 6 0 -0.144338 10.404385 5.144986 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387560 8.322385 4.373126 15 6 0 -1.376795 7.100106 3.447923 16 6 0 -1.519751 7.874607 5.800606 17 6 0 -2.201346 7.297037 8.062450 18 6 0 -0.888213 7.035641 7.764944 19 6 0 3.015739 4.734963 11.210632 20 6 0 0.111599 6.450096 8.664308 21 6 0 -0.089917 6.416683 10.052584 22 6 0 0.857136 5.851885 10.892020 23 6 0 2.034204 5.314803 10.349164 24 6 0 2.251424 5.349819 8.964343 25 6 0 1.294777 5.913934 8.134132 26 6 0 0.063573 9.644276 2.769433 27 6 0 1.204420 9.322827 2.034225 28 6 0 1.351658 9.799484 0.739532 29 6 0 0.395583 10.598720 0.128778 30 6 0 -0.747996 10.925732 0.851695 31 6 0 -0.893004 10.448035 2.145213 32 1 0 4.024827 11.739400 5.967471 33 1 0 0.788538 12.504021 3.463087 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957265 4.125857 36 1 0 -2.739490 7.104880 8.980150 37 1 0 -0.985596 6.851369 10.484965 38 1 0 0.697375 5.831392 11.965103 39 1 0 3.163179 4.933153 8.548628 40 1 0 1.454067 5.936130 7.061427 41 1 0 1.973104 8.705233 2.482056 42 1 0 0.544975 10.954414 -0.884949 43 1 0 -1.528243 11.547348 0.425290 44 1 0 -0.975345 11.056834 4.874954 45 1 0 -0.275454 10.079371 6.178278 46 1 0 -0.498779 6.482916 3.651681 47 1 0 -2.274105 6.495435 3.601928 48 1 0 -1.346561 7.413055 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893708 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621613 4.241521 4.796236 0.000000 5 N 5.414563 3.856538 5.490904 2.828654 0.000000 6 N 5.919710 5.157817 6.042341 3.047501 1.349156 7 N 7.604429 5.265458 5.337836 4.418633 2.190427 8 N 2.553779 5.229449 7.393939 2.726431 4.352926 9 N 9.344761 12.619557 13.021913 8.917800 10.076291 10 C 7.199899 5.798039 5.910353 3.991489 2.080886 11 C 6.558512 3.963121 5.038438 3.755475 1.344683 12 C 4.052311 3.005571 5.794575 2.422959 1.442509 13 C 4.016606 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744880 3.802753 5.648782 2.947189 5.025300 16 C 1.735205 4.200384 7.172679 2.922229 4.251204 17 C 1.714895 6.302782 9.520072 4.939671 5.875725 18 C 2.541705 6.310714 8.753977 4.025338 5.294815 19 C 8.183996 11.505320 12.133052 7.885009 9.079572 20 C 3.979910 7.584073 9.423500 4.682785 5.989987 21 C 4.700392 8.668156 10.762215 5.995317 6.961777 22 C 6.075004 9.888586 11.538856 6.873707 7.864417 23 C 6.759513 10.151968 11.111026 6.675652 7.918066 24 C 6.290285 9.249936 9.819996 5.528697 7.079049 25 C 4.972988 7.936206 8.906002 4.399559 6.067741 26 C 5.254928 2.375896 3.627928 2.357817 2.957472 27 C 6.423562 3.626350 2.351210 2.647475 3.572289 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848730 3.620304 2.356024 4.946770 5.044701 30 C 6.926965 2.346885 3.614200 4.797122 4.627080 31 C 5.594288 1.355584 4.073177 3.684670 3.620963 32 H 7.995275 6.872220 6.520296 4.708729 3.122896 33 H 6.727695 3.342518 4.857859 4.248757 2.133473 34 H 4.076000 4.769019 5.747059 0.978935 3.238997 35 H 2.859139 2.265272 6.244623 3.361279 4.105007 36 H 2.450967 7.214965 10.599814 6.001005 6.794072 37 H 4.426845 8.678278 11.294543 6.499062 7.204686 38 H 6.776531 10.749986 12.579435 7.892447 8.703915 39 H 7.115616 9.692772 9.656653 5.724384 7.419400 40 H 4.911231 7.321534 7.913926 3.566873 5.595345 41 H 6.561538 4.514795 2.592937 2.248799 3.694724 42 H 8.887553 4.508484 2.599922 5.991653 6.007348 43 H 7.369021 2.559813 4.514188 5.767159 5.363697 44 H 4.107645 2.313175 6.129207 3.365007 2.072307 45 H 3.473246 3.845174 6.735419 2.717105 2.046700 46 H 4.221819 4.646447 5.538024 2.604615 5.144908 47 H 3.518575 4.379056 6.626818 3.933538 5.938516 48 H 4.646177 3.474806 4.927621 3.338425 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431045 6.391810 0.000000 9 N 9.085137 11.164509 7.616794 0.000000 10 C 1.321610 1.358164 5.711696 9.852656 0.000000 11 C 2.203357 1.322124 5.622926 11.242228 2.086688 12 C 2.430738 3.595059 3.343920 9.959342 3.466979 13 C 3.268104 4.342751 2.936114 9.932267 4.233654 14 C 4.599727 5.839198 2.466887 10.018995 5.691438 15 C 5.704694 6.833707 3.156094 10.326844 6.707641 16 C 4.712093 6.398675 1.304333 8.879888 5.969633 17 C 5.998752 8.002772 2.305024 7.760159 7.319206 18 C 5.209793 7.322967 1.376178 6.856057 6.514273 19 C 8.155793 10.294396 6.471121 1.163372 9.010080 20 C 5.577819 7.807462 2.454856 5.389419 6.800956 21 C 6.465023 8.721721 3.724421 4.831549 7.651684 22 C 7.178009 9.432657 4.867732 3.509079 8.254511 23 C 7.109526 9.314014 5.075016 2.592271 8.085168 24 C 6.310895 8.461198 4.238822 3.509214 7.280927 25 C 5.494672 7.669239 2.858274 4.832110 6.598601 26 C 3.955463 4.229446 4.394131 11.252564 4.539599 27 C 4.283727 4.257601 5.156638 11.401317 4.590552 28 C 5.347331 4.780140 6.511547 12.710146 5.399593 29 C 6.047921 5.251587 7.185710 13.808741 6.091081 30 C 5.820421 5.224355 6.662944 13.694752 6.051957 31 C 4.844079 4.732867 5.331293 12.482491 5.326510 32 H 2.100660 2.150703 6.337818 9.554301 1.081679 33 H 3.230893 2.150493 6.104618 12.184557 3.146807 34 H 3.245666 4.995455 1.870688 8.083820 4.361172 35 H 5.084544 6.084250 3.317759 10.924785 6.118691 36 H 6.862820 8.894416 3.349041 7.722188 8.172624 37 H 6.827106 9.044441 4.066047 5.637504 8.043353 38 H 7.998376 10.238895 5.828091 3.490270 9.046046 39 H 6.583306 8.611365 4.881048 3.490887 7.425909 40 H 5.112928 7.166187 2.511531 5.648129 6.184394 41 H 4.070502 4.330610 4.901800 10.585478 4.386833 42 H 6.984913 5.956879 8.262009 14.806538 6.898223 43 H 6.625581 5.913559 7.425715 14.613677 6.835790 44 H 3.262949 3.967112 4.052266 10.891593 4.125074 45 H 2.528182 4.201303 2.746052 9.134566 3.763261 46 H 5.591812 6.854561 2.958828 9.579599 6.576965 47 H 6.618226 7.837107 3.472621 10.541178 7.685542 48 H 6.028581 6.809860 4.157302 11.270446 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325130 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811377 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953196 2.505704 1.501892 2.481009 17 C 7.163183 4.732703 4.781183 3.914677 4.691750 18 C 6.620816 4.331970 4.226437 3.661897 4.345059 19 C 10.283932 8.883720 8.850378 8.888764 9.227562 20 C 7.323152 5.299766 5.225424 4.916013 5.463378 21 C 8.297311 6.323705 6.461975 6.129586 6.763481 22 C 9.169046 7.399770 7.522652 7.323798 7.871663 23 C 9.172315 7.598247 7.554881 7.514456 7.902490 24 C 8.301173 6.773167 6.532755 6.569446 6.830693 25 C 7.334516 5.583027 5.284152 5.209677 5.523120 26 C 3.186986 2.502848 1.520204 2.534762 3.001301 27 C 3.558672 3.558898 2.529422 3.631763 3.688049 28 C 4.185986 4.691688 3.804271 4.784155 4.697497 29 C 4.493379 5.048924 4.347065 5.135737 5.137933 30 C 4.198647 4.366756 3.844404 4.425713 4.665962 31 C 3.550107 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596353 7.553058 33 H 1.080664 2.847370 3.527434 4.801006 5.821614 34 H 4.367841 2.664207 1.921353 2.471336 3.047985 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081403 5.685950 5.839992 4.953252 5.697587 37 H 8.536341 6.468926 6.753577 6.299209 7.052295 38 H 10.000323 8.254377 8.482536 8.257731 8.857436 39 H 8.558280 7.242846 6.880256 7.044923 7.164094 40 H 6.801274 5.117904 4.578756 4.582141 4.735613 41 H 3.866222 3.802877 2.723067 3.875150 3.838119 42 H 5.317318 6.094080 5.431388 6.189477 6.109229 43 H 4.861314 5.049465 4.694528 5.099568 5.379332 44 H 2.727160 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989644 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760450 2.481929 3.717060 1.403020 26 C 3.850539 6.217348 5.715419 10.201494 6.704822 27 C 4.868683 7.214053 6.515480 10.418052 7.307861 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977099 8.523773 12.808449 9.494578 30 C 5.864869 8.202111 7.933819 12.641159 9.044730 31 C 4.514116 6.830391 6.574636 11.406108 7.713063 32 H 6.760681 7.930243 7.035213 8.807448 7.110768 33 H 5.676589 7.563479 7.156861 11.195675 8.010053 34 H 2.411573 4.130464 3.107317 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611673 2.942314 37 H 4.824474 2.746861 2.727994 4.584370 2.163250 38 H 6.862317 5.077539 4.648186 2.673236 3.408985 39 H 6.175241 5.882384 4.631241 2.673440 3.409786 40 H 3.767088 4.026929 2.681443 4.593204 2.153046 41 H 4.889044 7.109841 6.235670 9.645629 6.838938 42 H 7.644930 10.048613 9.603722 13.823507 10.567166 43 H 6.510232 8.766095 8.639194 13.541786 9.826112 44 H 3.358538 5.079299 4.952740 9.799776 6.063224 45 H 2.559667 3.873053 3.486729 8.044826 4.416083 46 H 2.756278 4.797542 4.168465 8.517330 5.049759 47 H 2.702842 4.532562 4.420772 9.432608 5.596547 48 H 3.435154 5.726781 5.396695 10.188782 6.502493 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410826 1.386597 0.000000 26 C 7.967761 8.999355 8.948746 7.848947 6.649159 27 C 8.626417 9.519904 9.267740 8.056521 6.988389 28 C 10.012713 10.904178 10.626536 9.394499 8.353493 29 C 10.779939 11.772547 11.621582 10.443291 9.318877 30 C 10.267471 11.363472 11.376515 10.290888 9.073309 31 C 8.911974 10.034651 10.110561 9.076330 7.823785 32 H 7.870870 8.303511 8.027282 7.276878 6.788494 33 H 9.013814 9.972195 10.032676 9.142563 8.093466 34 H 5.029117 5.919987 5.767524 4.660863 3.470306 35 H 6.798028 8.064152 8.383623 7.524475 6.151316 36 H 2.940063 4.261568 5.278895 5.290531 4.290619 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173519 8.950669 8.566804 7.304540 6.340145 42 H 11.858488 12.838624 12.658133 11.460018 10.359173 43 H 11.003514 12.152398 12.248222 11.207617 9.956458 44 H 7.008769 8.164225 8.485003 7.726912 6.498086 45 H 5.334787 6.432244 6.740320 6.042841 4.862289 46 H 6.414290 7.393186 7.255120 6.088669 4.861373 47 H 6.810863 7.960168 8.092010 7.109736 5.797925 48 H 7.817832 8.910151 8.888498 7.764005 6.487890 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409708 6.183886 6.968709 7.043654 33 H 3.030656 3.512065 3.879352 3.860337 3.416329 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009262 5.062527 4.102169 36 H 7.271775 8.289728 9.586770 10.019102 9.199823 37 H 8.272274 9.072997 10.446415 11.099590 10.462159 38 H 9.974976 10.538954 11.924231 12.763898 12.310533 39 H 8.074734 8.095889 9.377887 10.519131 10.509571 40 H 5.839952 6.066696 7.409612 8.421506 8.264743 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740054 3.978429 4.908929 4.961402 4.031810 45 H 3.453184 4.464926 5.683818 6.108721 5.414066 46 H 3.329985 3.685396 4.785849 5.490954 5.257437 47 H 4.009113 4.748892 5.679454 6.002246 5.433260 48 H 2.665062 3.207689 3.966855 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989119 4.939227 0.000000 35 H 2.822377 7.099864 4.712156 3.477652 0.000000 36 H 7.829595 8.735617 8.487384 5.170399 5.219458 37 H 9.082733 8.330963 9.187317 5.557959 6.815587 38 H 10.966902 9.052518 10.808171 6.942229 8.936792 39 H 9.373915 7.330062 9.424420 4.961397 8.060586 40 H 7.073556 6.440768 7.518522 2.702736 5.604247 41 H 3.371261 5.056071 4.098342 3.176401 4.531535 42 H 3.392062 7.725363 4.622340 6.934254 6.071689 43 H 2.137792 7.847882 3.938390 6.552724 4.573022 44 H 2.798018 5.163449 2.683096 3.642086 2.564056 45 H 4.096694 4.614385 3.792528 2.553044 3.056115 46 H 4.259933 7.311396 6.160069 2.614719 3.063811 47 H 4.433114 8.530622 6.745529 3.861262 2.517166 48 H 3.079326 7.764581 5.621796 3.716571 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324839 0.000000 38 H 4.726919 2.462429 0.000000 39 H 6.304293 4.963999 4.308053 0.000000 40 H 4.757457 4.302352 4.962821 2.477659 0.000000 41 H 8.185041 8.731395 9.990727 7.242110 5.376613 42 H 11.087236 12.184111 13.834465 11.493605 9.442167 43 H 9.715363 11.115023 13.068773 11.478051 9.187941 44 H 5.965131 7.011295 8.965124 8.253650 6.074893 45 H 4.771746 5.428798 7.244243 6.627693 4.575767 46 H 5.813795 6.860504 8.424265 6.308073 3.967234 47 H 5.432613 7.011643 8.900188 7.514960 5.116661 48 H 6.732036 8.111480 9.907129 8.017536 5.634209 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510634 0.000000 45 H 4.539419 7.164355 6.068057 1.773115 0.000000 46 H 3.523765 6.454823 6.092444 4.758597 4.400915 47 H 4.916920 6.925444 6.014080 4.910574 4.845285 48 H 3.563211 5.188127 4.585723 4.419879 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8433239559 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7889153257 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000012 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2769 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 62. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2835 2428. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000058 -0.000003065 -0.000001917 2 9 -0.000000468 -0.000001654 -0.000000895 3 9 0.000002086 0.000002598 0.000001293 4 8 0.000000628 0.000000623 0.000000319 5 7 -0.000002096 0.000000782 0.000000640 6 7 -0.000002111 0.000001386 0.000001459 7 7 -0.000003042 0.000002061 0.000001922 8 7 0.000000533 -0.000000834 -0.000000667 9 7 0.000000102 0.000002078 0.000001225 10 6 -0.000002710 0.000002357 0.000001819 11 6 -0.000002211 0.000001305 0.000001038 12 6 -0.000001585 -0.000000443 0.000000020 13 6 0.000000225 -0.000000200 -0.000000134 14 6 0.000000742 -0.000001388 -0.000000900 15 6 0.000002345 -0.000001140 -0.000001124 16 6 0.000000224 -0.000001502 -0.000001197 17 6 -0.000000431 -0.000002481 -0.000001513 18 6 -0.000000052 -0.000001432 -0.000000793 19 6 0.000000278 0.000001375 0.000001051 20 6 0.000000056 -0.000000685 -0.000000345 21 6 -0.000000672 -0.000000986 -0.000000526 22 6 -0.000000676 -0.000000303 -0.000000097 23 6 -0.000000035 0.000000821 0.000000405 24 6 0.000000828 0.000001132 0.000000508 25 6 0.000000798 0.000000405 0.000000152 26 6 0.000000440 0.000000182 0.000000010 27 6 0.000001186 0.000001255 0.000000556 28 6 0.000001514 0.000001493 0.000000756 29 6 0.000001096 0.000000832 0.000000316 30 6 0.000000453 -0.000000262 -0.000000280 31 6 0.000000113 -0.000000612 -0.000000300 32 1 -0.000003057 0.000003073 0.000002459 33 1 -0.000002314 0.000000631 0.000000845 34 1 0.000000530 0.000000461 0.000000218 35 1 0.000000358 -0.000001992 -0.000001345 36 1 -0.000000660 -0.000003141 -0.000001857 37 1 -0.000001284 -0.000001816 -0.000000957 38 1 -0.000001203 -0.000000607 -0.000000182 39 1 0.000001397 0.000001945 0.000001020 40 1 0.000001332 0.000000715 0.000000205 41 1 0.000001447 0.000001830 0.000000903 42 1 0.000001355 0.000001085 0.000000453 43 1 0.000000137 -0.000000871 -0.000000583 44 1 -0.000001836 -0.000000977 -0.000000404 45 1 -0.000001737 -0.000000614 -0.000000060 46 1 0.000002706 -0.000000455 -0.000000745 47 1 0.000002731 -0.000001962 -0.000001703 48 1 0.000002602 -0.000001000 -0.000001072 ------------------------------------------------------------------- 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 0.000000197 RMS 0.000000049 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= -5.37D-11 DEPred=-1.04D-11 R= 5.14D+00 Trust test= 5.14D+00 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-3.83282158D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278074D-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 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00001 0.00001 2.59041 D16 0.54157 0.00000 0.00000 0.00001 0.00001 0.54158 D17 1.48099 -0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94595 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03068 -0.00000 0.00000 -0.00000 -0.00000 1.03068 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00608 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11333 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07742 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33832 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32950 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02835 D73 2.85478 -0.00000 0.00000 -0.00003 -0.00003 2.85476 D74 -0.28466 -0.00000 0.00000 -0.00003 -0.00003 -0.28469 D75 -0.29983 -0.00000 0.00000 -0.00003 -0.00003 -0.29986 D76 2.84390 -0.00000 0.00000 -0.00003 -0.00003 2.84388 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.016644D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995278 7.985003 6.707003 2 9 0 -2.013257 10.796947 2.824103 3 9 0 2.465015 9.474919 0.055346 4 8 0 1.049353 8.394187 4.508639 5 7 0 1.082621 11.161265 5.094712 6 7 0 2.109822 10.877162 5.921976 7 7 0 2.698274 12.493241 4.451691 8 7 0 -0.529508 7.361450 6.476905 9 7 0 3.814716 4.262514 11.911963 10 6 0 3.050869 11.702743 5.498305 11 6 0 1.451390 12.117218 4.223886 12 6 0 -0.144343 10.404385 5.144985 13 6 0 -0.083826 9.167761 4.205480 14 6 0 -1.387556 8.322380 4.373125 15 6 0 -1.376784 7.100100 3.447924 16 6 0 -1.519748 7.874607 5.800606 17 6 0 -2.201341 7.297047 8.062453 18 6 0 -0.888210 7.035643 7.764945 19 6 0 3.015733 4.734945 11.210628 20 6 0 0.111600 6.450094 8.664308 21 6 0 -0.089900 6.416712 10.052587 22 6 0 0.857151 5.851909 10.892022 23 6 0 2.034200 5.314791 10.349161 24 6 0 2.251404 5.349775 8.964336 25 6 0 1.294759 5.913896 8.134127 26 6 0 0.063577 9.644274 2.769434 27 6 0 1.204427 9.322830 2.034229 28 6 0 1.351665 9.799488 0.739536 29 6 0 0.395588 10.598720 0.128779 30 6 0 -0.747994 10.925727 0.851695 31 6 0 -0.893002 10.448030 2.145212 32 1 0 4.024814 11.739430 5.967469 33 1 0 0.788517 12.504032 3.463091 34 1 0 0.848975 7.941035 5.352922 35 1 0 -2.242246 8.957258 4.125852 36 1 0 -2.739484 7.104892 8.980155 37 1 0 -0.985564 6.851429 10.484970 38 1 0 0.697404 5.831441 11.965107 39 1 0 3.163145 4.933081 8.548618 40 1 0 1.454036 5.936069 7.061419 41 1 0 1.973113 8.705240 2.482061 42 1 0 0.544980 10.954415 -0.884947 43 1 0 -1.528243 11.547340 0.425288 44 1 0 -0.975352 11.056830 4.874949 45 1 0 -0.275458 10.079374 6.178278 46 1 0 -0.498768 6.482912 3.651687 47 1 0 -2.274094 6.495428 3.601926 48 1 0 -1.346546 7.413048 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893700 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621610 4.241520 4.796238 0.000000 5 N 5.414553 3.856534 5.490901 2.828659 0.000000 6 N 5.919704 5.157813 6.042335 3.047504 1.349156 7 N 7.604419 5.265452 5.337840 4.418645 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352932 9 N 9.344760 12.619559 13.021913 8.917800 10.076310 10 C 7.199892 5.798034 5.910350 3.991497 2.080886 11 C 6.558500 3.963115 5.038443 3.755485 1.344683 12 C 4.052301 3.005568 5.794574 2.422961 1.442510 13 C 4.016602 2.878394 4.880015 1.405139 2.474953 14 C 2.854047 2.985707 5.900327 2.441730 3.831675 15 C 3.744886 3.802752 5.648785 2.947188 5.025300 16 C 1.735204 4.200380 7.172681 2.922229 4.251204 17 C 1.714895 6.302776 9.520072 4.939668 5.875719 18 C 2.541704 6.310710 8.753977 4.025336 5.294817 19 C 8.183995 11.505321 12.133053 7.885009 9.079590 20 C 3.979910 7.584071 9.423500 4.682784 5.989994 21 C 4.700393 8.668145 10.762205 5.995304 6.961761 22 C 6.075005 9.888577 11.538846 6.873696 7.864407 23 C 6.759512 10.151967 11.111027 6.675651 7.918081 24 C 6.290283 9.249944 9.820008 5.528708 7.079086 25 C 4.972986 7.936215 8.906014 4.399572 6.067778 26 C 5.254924 2.375896 3.627928 2.357818 2.957470 27 C 6.423561 3.626350 2.351210 2.647476 3.572288 28 C 7.602561 4.082040 1.346480 4.033906 4.571037 29 C 7.848727 3.620304 2.356024 4.946771 5.044696 30 C 6.926961 2.346885 3.614200 4.797123 4.627075 31 C 5.594283 1.355584 4.073177 3.684670 3.620958 32 H 7.995269 6.872214 6.520291 4.708737 3.122896 33 H 6.727681 3.342511 4.857870 4.248768 2.133473 34 H 4.075997 4.769018 5.747060 0.978935 3.239004 35 H 2.859139 2.265268 6.244622 3.361279 4.105007 36 H 2.450968 7.214959 10.599814 6.001002 6.794064 37 H 4.426847 8.678257 11.294523 6.499040 7.204648 38 H 6.776533 10.749972 12.579420 7.892431 8.703893 39 H 7.115613 9.692788 9.656674 5.724405 7.419456 40 H 4.911226 7.321550 7.913950 3.566904 5.595405 41 H 6.561538 4.514795 2.592937 2.248800 3.694724 42 H 8.887550 4.508484 2.599922 5.991655 6.007343 43 H 7.369015 2.559814 4.514188 5.767159 5.363691 44 H 4.107633 2.313170 6.129204 3.365008 2.072306 45 H 3.473235 3.845171 6.735418 2.717107 2.046701 46 H 4.221824 4.646447 5.538031 2.604614 5.144910 47 H 3.518585 4.379053 6.626820 3.933537 5.938517 48 H 4.646183 3.474807 4.927622 3.338422 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431054 6.391819 0.000000 9 N 9.085162 11.164540 7.616793 0.000000 10 C 1.321610 1.358164 5.711706 9.852689 0.000000 11 C 2.203357 1.322123 5.622933 11.242251 2.086688 12 C 2.430739 3.595059 3.343923 9.959353 3.466979 13 C 3.268104 4.342755 2.936114 9.932268 4.233656 14 C 4.599728 5.839200 2.466886 10.018993 5.691441 15 C 5.704695 6.833712 3.156090 10.326834 6.707645 16 C 4.712095 6.398677 1.304333 8.879887 5.969636 17 C 5.998749 8.002766 2.305024 7.760158 7.319203 18 C 5.209798 7.322971 1.376178 6.856056 6.514279 19 C 8.155816 10.294424 6.471120 1.163372 9.010110 20 C 5.577831 7.807474 2.454856 5.389419 6.800970 21 C 6.465008 8.721706 3.724418 4.831549 7.651669 22 C 7.178001 9.432650 4.867730 3.509080 8.254504 23 C 7.109547 9.314038 5.075015 2.592271 8.085194 24 C 6.310943 8.461251 4.238823 3.509214 7.280983 25 C 5.494719 7.669287 2.858277 4.832110 6.598654 26 C 3.955459 4.229448 4.394130 11.252565 4.539598 27 C 4.283721 4.257606 5.156638 11.401317 4.590551 28 C 5.347324 4.780142 6.511547 12.710146 5.399589 29 C 6.047914 5.251585 7.185710 13.808742 6.091075 30 C 5.820415 5.224351 6.662943 13.694753 6.051950 31 C 4.844074 4.732864 5.331291 12.482493 5.326505 32 H 2.100660 2.150703 6.337829 9.554340 1.081679 33 H 3.230893 2.150493 6.104623 12.184578 3.146808 34 H 3.245674 4.995469 1.870687 8.083820 4.361184 35 H 5.084544 6.084249 3.317759 10.924785 6.118692 36 H 6.862816 8.894408 3.349041 7.722185 8.172619 37 H 6.827067 9.044399 4.066041 5.637506 8.043312 38 H 7.998353 10.238871 5.828087 3.490270 9.046023 39 H 6.583376 8.611443 4.881050 3.490887 7.425991 40 H 5.113001 7.166262 2.511536 5.648130 6.184475 41 H 4.070498 4.330618 4.901802 10.585479 4.386834 42 H 6.984906 5.956876 8.262009 14.806539 6.898216 43 H 6.625575 5.913552 7.425714 14.613678 6.835782 44 H 3.262950 3.967108 4.052268 10.891604 4.125073 45 H 2.528185 4.201303 2.746057 9.134578 3.763263 46 H 5.591814 6.854571 2.958822 9.579585 6.576972 47 H 6.618228 7.837111 3.472619 10.541168 7.685546 48 H 6.028579 6.809863 4.157298 11.270434 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953194 2.505703 1.501891 2.481010 17 C 7.163176 4.732696 4.781180 3.914677 4.691754 18 C 6.620818 4.331969 4.226435 3.661896 4.345058 19 C 10.283953 8.883730 8.850380 8.888762 9.227553 20 C 7.323160 5.299769 5.225424 4.916012 5.463374 21 C 8.297295 6.323690 6.461964 6.129582 6.763480 22 C 9.169038 7.399761 7.522643 7.323794 7.871660 23 C 9.172332 7.598254 7.554882 7.514454 7.902482 24 C 8.301215 6.773192 6.532766 6.569447 6.830680 25 C 7.334556 5.583052 5.284165 5.209678 5.523107 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558678 3.558897 2.529422 3.631765 3.688051 28 C 4.185990 4.691686 3.804271 4.784156 4.697499 29 C 4.493378 5.048922 4.347064 5.135737 5.137934 30 C 4.198644 4.366753 3.844404 4.425712 4.665963 31 C 3.550105 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596356 7.553062 33 H 1.080664 2.847369 3.527439 4.801007 5.821618 34 H 4.367852 2.664210 1.921354 2.471335 3.047981 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081394 5.685942 5.839989 4.953253 5.697591 37 H 8.536302 6.468894 6.753556 6.299202 7.052297 38 H 10.000300 8.254358 8.482522 8.257726 8.857435 39 H 8.558343 7.242883 6.880275 7.044925 7.164077 40 H 6.801338 5.117947 4.578781 4.582145 4.735594 41 H 3.866231 3.802877 2.723067 3.875151 3.838121 42 H 5.317317 6.094078 5.431388 6.189477 6.109230 43 H 4.861308 5.049462 4.694528 5.099566 5.379332 44 H 2.727155 1.090495 2.193534 2.810508 4.225312 45 H 3.309752 1.091109 2.181672 2.753609 4.188534 46 H 5.989652 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233531 2.815952 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590448 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032129 2.500736 3.716767 1.403224 22 C 5.971890 4.410132 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942894 3.760036 2.451131 2.424764 25 C 4.148633 3.760447 2.481928 3.717060 1.403020 26 C 3.850538 6.217345 5.715417 10.201495 6.704822 27 C 4.868684 7.214052 6.515480 10.418053 7.307861 28 C 6.128997 8.515350 7.874786 11.750000 8.692423 29 C 6.577151 8.977097 8.523772 12.808450 9.494577 30 C 5.864867 8.202108 7.933817 12.641160 9.044729 31 C 4.514113 6.830386 6.574633 11.406109 7.713062 32 H 6.760685 7.930242 7.035222 8.807484 7.110784 33 H 5.676587 7.563470 7.156860 11.195693 8.010058 34 H 2.411572 4.130461 3.107314 7.020439 3.705658 35 H 2.121070 4.272563 4.332322 9.781019 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942312 37 H 4.824470 2.746867 2.727993 4.584371 2.163249 38 H 6.862315 5.077542 4.648186 2.673236 3.408985 39 H 6.175243 5.882380 4.631240 2.673440 3.409785 40 H 3.767090 4.026923 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645630 6.838939 42 H 7.644929 10.048611 9.603721 13.823508 10.567166 43 H 6.510230 8.766091 8.639191 13.541788 9.826111 44 H 3.358535 5.079292 4.952739 9.799787 6.063227 45 H 2.559666 3.873046 3.486728 8.044837 4.416087 46 H 2.756277 4.797544 4.168461 8.517317 5.049752 47 H 2.702844 4.532570 4.420773 9.432599 5.596544 48 H 3.435154 5.726784 5.396693 10.188772 6.502489 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967750 8.999346 8.948746 7.848957 6.649170 27 C 8.626406 9.519895 9.267740 8.056533 6.988401 28 C 10.012702 10.904169 10.626536 9.394510 8.353504 29 C 10.779928 11.772538 11.621582 10.443301 9.318888 30 C 10.267460 11.363463 11.376515 10.290898 9.073319 31 C 8.911962 10.034642 10.110561 9.076340 7.823795 32 H 7.870857 8.303506 8.027313 7.276942 6.788553 33 H 9.013797 9.972185 10.032691 9.142600 8.093500 34 H 5.029105 5.919978 5.767523 4.660874 3.470319 35 H 6.798026 8.064150 8.383623 7.524477 6.151319 36 H 2.940068 4.261571 5.278892 5.290525 4.290613 37 H 1.085425 2.135493 3.390970 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159207 1.085231 2.150504 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173509 8.950659 8.566805 7.304552 6.340158 42 H 11.858477 12.838614 12.658133 11.460028 10.359184 43 H 11.003503 12.152389 12.248222 11.207626 9.956467 44 H 7.008756 8.164217 8.485011 7.726934 6.498108 45 H 5.334772 6.432235 6.740329 6.042868 4.862317 46 H 6.414287 7.393181 7.255108 6.088652 4.861356 47 H 6.810869 7.960170 8.092002 7.109719 5.797908 48 H 7.817830 8.910146 8.888488 7.763993 6.487879 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505316 5.409706 6.183881 6.968701 7.043647 33 H 3.030662 3.512075 3.879361 3.860342 3.416329 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762007 4.048221 5.009261 5.062525 4.102166 36 H 7.271772 8.289727 9.586769 10.019100 9.199819 37 H 8.272254 9.072977 10.446395 11.099570 10.462138 38 H 9.974961 10.538939 11.924215 12.763883 12.310519 39 H 8.074753 8.095910 9.377908 10.519151 10.509589 40 H 5.839974 6.066721 7.409635 8.421527 8.264763 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961398 4.031805 45 H 3.453183 4.464926 5.683818 6.108720 5.414064 46 H 3.329987 3.685401 4.785855 5.490959 5.257441 47 H 4.009112 4.748893 5.679456 6.002246 5.433259 48 H 2.665062 3.207688 3.966855 4.283290 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360997 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989131 4.939237 0.000000 35 H 2.822374 7.099865 4.712153 3.477652 0.000000 36 H 7.829591 8.735613 8.487373 5.170395 5.219459 37 H 9.082712 8.330922 9.187278 5.557939 6.815581 38 H 10.966888 9.052495 10.808148 6.942215 8.936789 39 H 9.373932 7.330157 9.424476 4.961415 8.060590 40 H 7.073575 6.440856 7.518578 2.702766 5.604252 41 H 3.371261 5.056071 4.098354 3.176403 4.531536 42 H 3.392062 7.725354 4.622343 6.934255 6.071687 43 H 2.137792 7.847873 3.938386 6.552723 4.573019 44 H 2.798014 5.163448 2.683089 3.642088 2.564054 45 H 4.096692 4.614387 3.792526 2.553048 3.056117 46 H 4.259935 7.311403 6.160078 2.614715 3.063811 47 H 4.433113 8.530627 6.745530 3.861260 2.517165 48 H 3.079326 7.764581 5.621799 3.716566 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324854 0.000000 38 H 4.726925 2.462430 0.000000 39 H 6.304285 4.964000 4.308053 0.000000 40 H 4.757447 4.302352 4.962821 2.477660 0.000000 41 H 8.185041 8.731376 9.990712 7.242132 5.376641 42 H 11.087234 12.184091 13.834450 11.493625 9.442188 43 H 9.715359 11.115003 13.068758 11.478068 9.187959 44 H 5.965123 7.011265 8.965107 8.253684 6.074929 45 H 4.771737 5.428764 7.244225 6.627732 4.575812 46 H 5.813797 6.860505 8.424262 6.308051 3.967209 47 H 5.432622 7.011657 8.900196 7.514936 5.116633 48 H 6.732041 8.111481 9.907127 8.017520 5.634193 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958045 4.510629 0.000000 45 H 4.539420 7.164354 6.068055 1.773115 0.000000 46 H 3.523771 6.454828 6.092447 4.758595 4.400916 47 H 4.916923 6.925444 6.014078 4.910571 4.845286 48 H 3.563210 5.188128 4.585724 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737404 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431387566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887301247 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000010 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2725 2708. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2390 71. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000362 -0.000002972 -0.000001832 2 9 -0.000000562 -0.000001601 -0.000000995 3 9 0.000002129 0.000002574 0.000001281 4 8 0.000000628 0.000000866 0.000000414 5 7 -0.000002058 0.000000600 0.000000895 6 7 -0.000002364 0.000001500 0.000001162 7 7 -0.000002655 0.000002230 0.000001780 8 7 0.000000371 -0.000000931 -0.000000607 9 7 0.000000165 0.000002042 0.000001294 10 6 -0.000002754 0.000002293 0.000001990 11 6 -0.000002534 0.000000978 0.000001189 12 6 -0.000001297 -0.000000305 -0.000000008 13 6 0.000000030 -0.000000150 -0.000000132 14 6 0.000000780 -0.000001243 -0.000001011 15 6 0.000002258 -0.000001208 -0.000001129 16 6 0.000000491 -0.000001754 -0.000000990 17 6 -0.000000288 -0.000002582 -0.000001590 18 6 0.000000089 -0.000001314 -0.000000927 19 6 0.000000085 0.000001496 0.000000869 20 6 0.000000027 -0.000000608 -0.000000481 21 6 -0.000000693 -0.000001044 -0.000000562 22 6 -0.000000682 -0.000000329 -0.000000080 23 6 0.000000164 0.000000724 0.000000466 24 6 0.000000807 0.000001142 0.000000604 25 6 0.000000743 0.000000483 0.000000152 26 6 0.000000554 0.000000121 0.000000017 27 6 0.000001158 0.000001203 0.000000607 28 6 0.000001407 0.000001588 0.000000704 29 6 0.000001124 0.000000787 0.000000343 30 6 0.000000435 -0.000000276 -0.000000211 31 6 0.000000180 -0.000000533 -0.000000479 32 1 -0.000002982 0.000003073 0.000002445 33 1 -0.000002327 0.000000710 0.000000776 34 1 0.000000575 0.000000446 0.000000176 35 1 0.000000345 -0.000002022 -0.000001317 36 1 -0.000000721 -0.000003102 -0.000001870 37 1 -0.000001288 -0.000001869 -0.000000942 38 1 -0.000001221 -0.000000632 -0.000000179 39 1 0.000001404 0.000001995 0.000001024 40 1 0.000001356 0.000000737 0.000000272 41 1 0.000001462 0.000001811 0.000000920 42 1 0.000001354 0.000001079 0.000000467 43 1 0.000000146 -0.000000875 -0.000000569 44 1 -0.000001851 -0.000001086 -0.000000291 45 1 -0.000001690 -0.000000633 -0.000000154 46 1 0.000002729 -0.000000452 -0.000000736 47 1 0.000002736 -0.000001960 -0.000001693 48 1 0.000002598 -0.000000997 -0.000001061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003102 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 0.000000047 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= 9.55D-12 DEPred=-1.02D-11 R=-9.39D-01 Trust test=-9.39D-01 RLast= 6.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-3.81722500D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278084D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 -0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 -0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00001 -0.00001 2.59040 D16 0.54158 -0.00000 0.00000 -0.00001 -0.00001 0.54157 D17 1.48100 0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00608 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11333 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07742 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33832 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32950 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02835 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85476 0.00000 0.00000 0.00003 0.00003 2.85479 D74 -0.28469 0.00000 0.00000 0.00003 0.00003 -0.28466 D75 -0.29986 0.00000 0.00000 0.00003 0.00003 -0.29983 D76 2.84388 0.00000 0.00000 0.00003 0.00003 2.84390 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 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=-1.050772D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995284 7.984994 6.707001 2 9 0 -2.013257 10.796956 2.824106 3 9 0 2.465005 9.474909 0.055340 4 8 0 1.049349 8.394186 4.508635 5 7 0 1.082629 11.161258 5.094714 6 7 0 2.109827 10.877148 5.921980 7 7 0 2.698295 12.493217 4.451689 8 7 0 -0.529510 7.361453 6.476906 9 7 0 3.814723 4.262538 11.911969 10 6 0 3.050882 11.702720 5.498306 11 6 0 1.451407 12.117203 4.223884 12 6 0 -0.144338 10.404385 5.144986 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387560 8.322385 4.373126 15 6 0 -1.376795 7.100106 3.447923 16 6 0 -1.519751 7.874607 5.800606 17 6 0 -2.201346 7.297037 8.062450 18 6 0 -0.888213 7.035641 7.764944 19 6 0 3.015739 4.734964 11.210632 20 6 0 0.111599 6.450096 8.664308 21 6 0 -0.089918 6.416682 10.052584 22 6 0 0.857136 5.851884 10.892020 23 6 0 2.034204 5.314804 10.349165 24 6 0 2.251425 5.349820 8.964343 25 6 0 1.294777 5.913934 8.134132 26 6 0 0.063573 9.644276 2.769433 27 6 0 1.204420 9.322827 2.034225 28 6 0 1.351658 9.799484 0.739532 29 6 0 0.395583 10.598720 0.128777 30 6 0 -0.747996 10.925732 0.851695 31 6 0 -0.893004 10.448035 2.145213 32 1 0 4.024827 11.739400 5.967471 33 1 0 0.788539 12.504020 3.463087 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957265 4.125857 36 1 0 -2.739490 7.104880 8.980150 37 1 0 -0.985597 6.851368 10.484965 38 1 0 0.697375 5.831391 11.965103 39 1 0 3.163180 4.933154 8.548628 40 1 0 1.454067 5.936131 7.061427 41 1 0 1.973104 8.705233 2.482056 42 1 0 0.544975 10.954414 -0.884949 43 1 0 -1.528243 11.547348 0.425290 44 1 0 -0.975345 11.056834 4.874954 45 1 0 -0.275454 10.079371 6.178278 46 1 0 -0.498779 6.482916 3.651681 47 1 0 -2.274105 6.495435 3.601928 48 1 0 -1.346561 7.413055 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893709 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621613 4.241521 4.796236 0.000000 5 N 5.414563 3.856538 5.490904 2.828654 0.000000 6 N 5.919710 5.157817 6.042342 3.047501 1.349156 7 N 7.604429 5.265458 5.337836 4.418633 2.190427 8 N 2.553779 5.229449 7.393939 2.726431 4.352926 9 N 9.344761 12.619557 13.021913 8.917801 10.076291 10 C 7.199899 5.798039 5.910354 3.991489 2.080886 11 C 6.558512 3.963121 5.038438 3.755475 1.344683 12 C 4.052312 3.005571 5.794575 2.422959 1.442509 13 C 4.016606 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744879 3.802753 5.648782 2.947190 5.025300 16 C 1.735205 4.200384 7.172679 2.922229 4.251204 17 C 1.714895 6.302782 9.520072 4.939671 5.875725 18 C 2.541705 6.310714 8.753977 4.025338 5.294815 19 C 8.183996 11.505320 12.133052 7.885009 9.079572 20 C 3.979910 7.584073 9.423500 4.682785 5.989987 21 C 4.700392 8.668157 10.762216 5.995317 6.961777 22 C 6.075004 9.888586 11.538856 6.873707 7.864417 23 C 6.759514 10.151968 11.111026 6.675652 7.918066 24 C 6.290285 9.249936 9.819996 5.528697 7.079048 25 C 4.972989 7.936206 8.906001 4.399558 6.067740 26 C 5.254928 2.375896 3.627928 2.357817 2.957472 27 C 6.423562 3.626350 2.351210 2.647475 3.572290 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848730 3.620304 2.356024 4.946770 5.044701 30 C 6.926965 2.346885 3.614200 4.797122 4.627080 31 C 5.594288 1.355584 4.073177 3.684670 3.620963 32 H 7.995275 6.872220 6.520296 4.708729 3.122896 33 H 6.727696 3.342518 4.857859 4.248756 2.133473 34 H 4.076000 4.769019 5.747059 0.978935 3.238997 35 H 2.859139 2.265272 6.244623 3.361279 4.105007 36 H 2.450967 7.214965 10.599814 6.001005 6.794072 37 H 4.426845 8.678278 11.294543 6.499062 7.204687 38 H 6.776531 10.749986 12.579436 7.892447 8.703915 39 H 7.115616 9.692772 9.656653 5.724384 7.419399 40 H 4.911231 7.321534 7.913925 3.566873 5.595344 41 H 6.561538 4.514795 2.592937 2.248799 3.694724 42 H 8.887553 4.508484 2.599922 5.991653 6.007348 43 H 7.369021 2.559813 4.514188 5.767159 5.363697 44 H 4.107645 2.313175 6.129207 3.365007 2.072307 45 H 3.473246 3.845174 6.735419 2.717105 2.046700 46 H 4.221819 4.646447 5.538024 2.604615 5.144908 47 H 3.518574 4.379056 6.626818 3.933538 5.938516 48 H 4.646177 3.474806 4.927621 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431045 6.391809 0.000000 9 N 9.085137 11.164509 7.616794 0.000000 10 C 1.321610 1.358164 5.711695 9.852656 0.000000 11 C 2.203357 1.322124 5.622926 11.242227 2.086688 12 C 2.430738 3.595059 3.343920 9.959342 3.466979 13 C 3.268104 4.342751 2.936114 9.932267 4.233654 14 C 4.599727 5.839198 2.466887 10.018995 5.691438 15 C 5.704695 6.833707 3.156094 10.326845 6.707641 16 C 4.712093 6.398675 1.304333 8.879888 5.969633 17 C 5.998752 8.002772 2.305024 7.760159 7.319206 18 C 5.209793 7.322967 1.376178 6.856057 6.514273 19 C 8.155793 10.294395 6.471121 1.163372 9.010079 20 C 5.577819 7.807462 2.454856 5.389419 6.800956 21 C 6.465024 8.721722 3.724421 4.831549 7.651684 22 C 7.178009 9.432658 4.867732 3.509080 8.254511 23 C 7.109526 9.314014 5.075016 2.592271 8.085168 24 C 6.310894 8.461197 4.238822 3.509214 7.280926 25 C 5.494671 7.669237 2.858274 4.832110 6.598600 26 C 3.955463 4.229446 4.394131 11.252564 4.539599 27 C 4.283727 4.257601 5.156638 11.401317 4.590552 28 C 5.347331 4.780140 6.511547 12.710146 5.399593 29 C 6.047921 5.251587 7.185710 13.808741 6.091081 30 C 5.820421 5.224355 6.662944 13.694752 6.051957 31 C 4.844079 4.732867 5.331293 12.482491 5.326510 32 H 2.100660 2.150703 6.337817 9.554300 1.081679 33 H 3.230893 2.150493 6.104618 12.184557 3.146807 34 H 3.245666 4.995455 1.870688 8.083820 4.361172 35 H 5.084544 6.084250 3.317759 10.924785 6.118691 36 H 6.862820 8.894416 3.349041 7.722188 8.172624 37 H 6.827107 9.044442 4.066047 5.637504 8.043354 38 H 7.998376 10.238896 5.828091 3.490270 9.046047 39 H 6.583304 8.611363 4.881048 3.490887 7.425907 40 H 5.112926 7.166185 2.511531 5.648129 6.184393 41 H 4.070502 4.330609 4.901800 10.585478 4.386833 42 H 6.984914 5.956879 8.262009 14.806538 6.898223 43 H 6.625581 5.913559 7.425715 14.613677 6.835790 44 H 3.262949 3.967112 4.052266 10.891593 4.125074 45 H 2.528182 4.201303 2.746052 9.134566 3.763261 46 H 5.591812 6.854561 2.958828 9.579600 6.576965 47 H 6.618226 7.837107 3.472621 10.541179 7.685542 48 H 6.028581 6.809860 4.157302 11.270446 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325130 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811377 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953196 2.505704 1.501892 2.481009 17 C 7.163183 4.732703 4.781183 3.914677 4.691750 18 C 6.620816 4.331970 4.226437 3.661897 4.345059 19 C 10.283931 8.883720 8.850379 8.888764 9.227563 20 C 7.323151 5.299766 5.225424 4.916013 5.463378 21 C 8.297311 6.323705 6.461975 6.129586 6.763481 22 C 9.169047 7.399771 7.522652 7.323798 7.871663 23 C 9.172314 7.598247 7.554881 7.514456 7.902490 24 C 8.301172 6.773167 6.532754 6.569446 6.830693 25 C 7.334515 5.583027 5.284152 5.209677 5.523120 26 C 3.186986 2.502848 1.520204 2.534762 3.001301 27 C 3.558672 3.558898 2.529422 3.631763 3.688049 28 C 4.185986 4.691688 3.804271 4.784155 4.697497 29 C 4.493379 5.048924 4.347065 5.135737 5.137933 30 C 4.198647 4.366756 3.844404 4.425713 4.665962 31 C 3.550107 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596353 7.553058 33 H 1.080664 2.847370 3.527434 4.801006 5.821614 34 H 4.367840 2.664206 1.921353 2.471336 3.047985 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081403 5.685950 5.839992 4.953252 5.697587 37 H 8.536342 6.468926 6.753577 6.299209 7.052295 38 H 10.000323 8.254377 8.482536 8.257731 8.857436 39 H 8.558279 7.242846 6.880255 7.044923 7.164094 40 H 6.801273 5.117904 4.578756 4.582141 4.735613 41 H 3.866222 3.802878 2.723067 3.875150 3.838119 42 H 5.317318 6.094080 5.431388 6.189477 6.109229 43 H 4.861314 5.049465 4.694528 5.099568 5.379332 44 H 2.727160 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989644 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226048 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217348 5.715419 10.201494 6.704822 27 C 4.868683 7.214053 6.515480 10.418052 7.307861 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977099 8.523773 12.808449 9.494578 30 C 5.864869 8.202112 7.933819 12.641159 9.044730 31 C 4.514116 6.830391 6.574636 11.406108 7.713063 32 H 6.760681 7.930243 7.035213 8.807447 7.110767 33 H 5.676589 7.563480 7.156861 11.195674 8.010053 34 H 2.411573 4.130464 3.107317 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611673 2.942314 37 H 4.824474 2.746861 2.727994 4.584371 2.163250 38 H 6.862317 5.077539 4.648187 2.673236 3.408985 39 H 6.175241 5.882384 4.631241 2.673440 3.409786 40 H 3.767088 4.026929 2.681443 4.593204 2.153046 41 H 4.889044 7.109841 6.235670 9.645630 6.838938 42 H 7.644930 10.048613 9.603722 13.823507 10.567166 43 H 6.510232 8.766095 8.639194 13.541786 9.826112 44 H 3.358538 5.079299 4.952740 9.799776 6.063224 45 H 2.559667 3.873053 3.486729 8.044826 4.416082 46 H 2.756278 4.797542 4.168465 8.517330 5.049759 47 H 2.702842 4.532562 4.420772 9.432608 5.596547 48 H 3.435154 5.726781 5.396695 10.188782 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410826 1.386597 0.000000 26 C 7.967761 8.999355 8.948746 7.848946 6.649158 27 C 8.626417 9.519904 9.267740 8.056521 6.988388 28 C 10.012713 10.904178 10.626536 9.394498 8.353492 29 C 10.779939 11.772547 11.621582 10.443291 9.318877 30 C 10.267471 11.363472 11.376515 10.290888 9.073308 31 C 8.911974 10.034651 10.110561 9.076330 7.823785 32 H 7.870870 8.303511 8.027282 7.276876 6.788493 33 H 9.013814 9.972195 10.032676 9.142562 8.093465 34 H 5.029117 5.919987 5.767524 4.660863 3.470305 35 H 6.798029 8.064152 8.383623 7.524475 6.151316 36 H 2.940063 4.261568 5.278895 5.290531 4.290619 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173520 8.950669 8.566804 7.304540 6.340145 42 H 11.858488 12.838624 12.658133 11.460018 10.359173 43 H 11.003514 12.152398 12.248222 11.207617 9.956457 44 H 7.008769 8.164225 8.485003 7.726911 6.498085 45 H 5.334787 6.432244 6.740320 6.042840 4.862288 46 H 6.414290 7.393187 7.255120 6.088670 4.861373 47 H 6.810863 7.960168 8.092010 7.109736 5.797925 48 H 7.817832 8.910151 8.888498 7.764005 6.487890 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409708 6.183887 6.968709 7.043654 33 H 3.030655 3.512064 3.879352 3.860337 3.416329 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009262 5.062527 4.102169 36 H 7.271775 8.289728 9.586770 10.019102 9.199823 37 H 8.272274 9.072997 10.446416 11.099591 10.462159 38 H 9.974976 10.538954 11.924231 12.763899 12.310534 39 H 8.074734 8.095889 9.377887 10.519131 10.509570 40 H 5.839951 6.066695 7.409611 8.421506 8.264743 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740054 3.978429 4.908929 4.961402 4.031810 45 H 3.453184 4.464926 5.683818 6.108721 5.414066 46 H 3.329985 3.685396 4.785849 5.490954 5.257437 47 H 4.009113 4.748892 5.679454 6.002246 5.433260 48 H 2.665062 3.207688 3.966855 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989118 4.939227 0.000000 35 H 2.822377 7.099864 4.712156 3.477652 0.000000 36 H 7.829595 8.735617 8.487384 5.170399 5.219458 37 H 9.082733 8.330964 9.187318 5.557959 6.815587 38 H 10.966902 9.052519 10.808171 6.942230 8.936792 39 H 9.373914 7.330060 9.424419 4.961396 8.060586 40 H 7.073555 6.440767 7.518521 2.702735 5.604247 41 H 3.371261 5.056071 4.098342 3.176401 4.531535 42 H 3.392062 7.725363 4.622339 6.934254 6.071689 43 H 2.137792 7.847882 3.938390 6.552724 4.573022 44 H 2.798018 5.163449 2.683096 3.642086 2.564056 45 H 4.096694 4.614385 3.792528 2.553044 3.056115 46 H 4.259933 7.311396 6.160069 2.614719 3.063811 47 H 4.433114 8.530622 6.745529 3.861262 2.517166 48 H 3.079326 7.764581 5.621796 3.716571 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324839 0.000000 38 H 4.726919 2.462429 0.000000 39 H 6.304294 4.963999 4.308053 0.000000 40 H 4.757457 4.302352 4.962821 2.477659 0.000000 41 H 8.185041 8.731396 9.990727 7.242110 5.376613 42 H 11.087236 12.184112 13.834466 11.493605 9.442167 43 H 9.715363 11.115024 13.068773 11.478050 9.187941 44 H 5.965131 7.011296 8.965125 8.253649 6.074892 45 H 4.771746 5.428798 7.244244 6.627692 4.575766 46 H 5.813795 6.860504 8.424265 6.308074 3.967234 47 H 5.432613 7.011643 8.900188 7.514961 5.116662 48 H 6.732036 8.111480 9.907129 8.017536 5.634209 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510634 0.000000 45 H 4.539419 7.164356 6.068057 1.773115 0.000000 46 H 3.523765 6.454823 6.092444 4.758597 4.400915 47 H 4.916920 6.925444 6.014080 4.910574 4.845285 48 H 3.563211 5.188127 4.585723 4.419879 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8433197192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7889110891 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000011 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2012. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1358 731. 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 2344 1313. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000128 -0.000003047 -0.000001931 2 9 -0.000000448 -0.000001658 -0.000000903 3 9 0.000002091 0.000002596 0.000001287 4 8 0.000000612 0.000000624 0.000000320 5 7 -0.000001958 0.000000820 0.000000661 6 7 -0.000002191 0.000001424 0.000001375 7 7 -0.000003033 0.000002167 0.000001812 8 7 0.000000474 -0.000000850 -0.000000564 9 7 0.000000147 0.000002049 0.000001266 10 6 -0.000002727 0.000002218 0.000001960 11 6 -0.000002355 0.000001212 0.000001064 12 6 -0.000001552 -0.000000390 0.000000024 13 6 0.000000246 -0.000000184 -0.000000140 14 6 0.000000737 -0.000001391 -0.000000934 15 6 0.000002352 -0.000001146 -0.000001127 16 6 0.000000302 -0.000001526 -0.000001163 17 6 -0.000000368 -0.000002505 -0.000001490 18 6 0.000000006 -0.000001416 -0.000000903 19 6 0.000000142 0.000001456 0.000000930 20 6 0.000000033 -0.000000679 -0.000000362 21 6 -0.000000656 -0.000000994 -0.000000534 22 6 -0.000000632 -0.000000328 -0.000000104 23 6 0.000000018 0.000000793 0.000000458 24 6 0.000000818 0.000001138 0.000000546 25 6 0.000000790 0.000000406 0.000000169 26 6 0.000000443 0.000000180 -0.000000002 27 6 0.000001169 0.000001256 0.000000572 28 6 0.000001520 0.000001483 0.000000765 29 6 0.000001095 0.000000837 0.000000307 30 6 0.000000443 -0.000000259 -0.000000271 31 6 0.000000106 -0.000000623 -0.000000277 32 1 -0.000003021 0.000003088 0.000002460 33 1 -0.000002284 0.000000633 0.000000855 34 1 0.000000532 0.000000463 0.000000212 35 1 0.000000350 -0.000001987 -0.000001346 36 1 -0.000000674 -0.000003144 -0.000001849 37 1 -0.000001299 -0.000001824 -0.000000954 38 1 -0.000001216 -0.000000614 -0.000000201 39 1 0.000001391 0.000001963 0.000001019 40 1 0.000001337 0.000000725 0.000000213 41 1 0.000001443 0.000001833 0.000000898 42 1 0.000001356 0.000001086 0.000000449 43 1 0.000000136 -0.000000868 -0.000000584 44 1 -0.000001833 -0.000000993 -0.000000401 45 1 -0.000001742 -0.000000614 -0.000000069 46 1 0.000002701 -0.000000450 -0.000000744 47 1 0.000002726 -0.000001963 -0.000001700 48 1 0.000002601 -0.000000999 -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 0.000000214 RMS 0.000000038 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= -3.18D-11 DEPred=-1.05D-11 R= 3.03D+00 Trust test= 3.03D+00 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.98892769D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278073D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 -0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 -0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59041 D16 0.54157 0.00000 0.00000 0.00000 0.00000 0.54158 D17 1.48099 -0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65841 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70724 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94595 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14163 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33832 -0.00000 0.00000 -0.00000 -0.00000 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00000 -0.00000 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00000 -0.00000 -1.81011 D66 1.32950 -0.00000 0.00000 -0.00000 -0.00000 1.32950 D67 0.27574 -0.00000 0.00000 -0.00000 -0.00000 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00000 -0.00000 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00001 -0.00001 2.85477 D74 -0.28466 -0.00000 0.00000 -0.00001 -0.00001 -0.28468 D75 -0.29983 -0.00000 0.00000 -0.00002 -0.00002 -0.29985 D76 2.84390 -0.00000 0.00000 -0.00002 -0.00002 2.84389 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 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 0.000012 0.000004 NO Predicted change in Energy=-3.847880D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995280 7.984999 6.707002 2 9 0 -2.013256 10.796951 2.824106 3 9 0 2.465008 9.474913 0.055341 4 8 0 1.049352 8.394187 4.508637 5 7 0 1.082625 11.161263 5.094712 6 7 0 2.109825 10.877158 5.921977 7 7 0 2.698283 12.493233 4.451689 8 7 0 -0.529508 7.361452 6.476906 9 7 0 3.814717 4.262522 11.911966 10 6 0 3.050875 11.702736 5.498305 11 6 0 1.451397 12.117213 4.223884 12 6 0 -0.144340 10.404385 5.144985 13 6 0 -0.083826 9.167762 4.205479 14 6 0 -1.387557 8.322383 4.373126 15 6 0 -1.376788 7.100103 3.447924 16 6 0 -1.519748 7.874608 5.800606 17 6 0 -2.201343 7.297042 8.062451 18 6 0 -0.888211 7.035642 7.764945 19 6 0 3.015734 4.734951 11.210631 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089909 6.416698 10.052586 22 6 0 0.857143 5.851896 10.892021 23 6 0 2.034201 5.314795 10.349164 24 6 0 2.251413 5.349795 8.964340 25 6 0 1.294767 5.913913 8.134130 26 6 0 0.063576 9.644275 2.769433 27 6 0 1.204424 9.322828 2.034226 28 6 0 1.351661 9.799485 0.739533 29 6 0 0.395584 10.598719 0.128778 30 6 0 -0.747996 10.925729 0.851695 31 6 0 -0.893003 10.448032 2.145213 32 1 0 4.024820 11.739420 5.967469 33 1 0 0.788526 12.504028 3.463088 34 1 0 0.848975 7.941035 5.352921 35 1 0 -2.242247 8.957262 4.125855 36 1 0 -2.739487 7.104886 8.980152 37 1 0 -0.985579 6.851401 10.484968 38 1 0 0.697389 5.831416 11.965106 39 1 0 3.163160 4.933113 8.548624 40 1 0 1.454051 5.936097 7.061423 41 1 0 1.973109 8.705236 2.482057 42 1 0 0.544975 10.954414 -0.884949 43 1 0 -1.528244 11.547343 0.425290 44 1 0 -0.975348 11.056832 4.874951 45 1 0 -0.275455 10.079373 6.178278 46 1 0 -0.498772 6.482914 3.651686 47 1 0 -2.274098 6.495432 3.601927 48 1 0 -1.346552 7.413051 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893703 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621611 4.241520 4.796238 0.000000 5 N 5.414558 3.856534 5.490904 2.828657 0.000000 6 N 5.919708 5.157813 6.042339 3.047504 1.349156 7 N 7.604424 5.265453 5.337841 4.418642 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352930 9 N 9.344761 12.619558 13.021916 8.917801 10.076304 10 C 7.199896 5.798035 5.910354 3.991495 2.080886 11 C 6.558506 3.963116 5.038443 3.755482 1.344683 12 C 4.052306 3.005568 5.794575 2.422961 1.442510 13 C 4.016604 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900326 2.441730 3.831674 15 C 3.744883 3.802753 5.648783 2.947188 5.025300 16 C 1.735204 4.200381 7.172680 2.922229 4.251204 17 C 1.714895 6.302777 9.520072 4.939670 5.875723 18 C 2.541705 6.310710 8.753978 4.025337 5.294817 19 C 8.183995 11.505320 12.133055 7.885010 9.079585 20 C 3.979910 7.584071 9.423501 4.682785 5.989993 21 C 4.700392 8.668149 10.762212 5.995311 6.961771 22 C 6.075005 9.888580 11.538853 6.873702 7.864414 23 C 6.759512 10.151967 11.111029 6.675652 7.918077 24 C 6.290284 9.249940 9.820005 5.528704 7.079071 25 C 4.972987 7.936210 8.906010 4.399566 6.067763 26 C 5.254926 2.375896 3.627928 2.357818 2.957471 27 C 6.423561 3.626350 2.351210 2.647476 3.572289 28 C 7.602561 4.082040 1.346480 4.033906 4.571040 29 C 7.848728 3.620304 2.356024 4.946771 5.044698 30 C 6.926961 2.346885 3.614200 4.797123 4.627077 31 C 5.594284 1.355584 4.073177 3.684670 3.620960 32 H 7.995273 6.872215 6.520296 4.708735 3.122896 33 H 6.727688 3.342513 4.857867 4.248764 2.133473 34 H 4.075998 4.769018 5.747060 0.978935 3.239002 35 H 2.859139 2.265269 6.244621 3.361279 4.105007 36 H 2.450968 7.214961 10.599814 6.001004 6.794069 37 H 4.426846 8.678265 11.294534 6.499051 7.204668 38 H 6.776532 10.749977 12.579429 7.892439 8.703906 39 H 7.115614 9.692780 9.656667 5.724396 7.419433 40 H 4.911228 7.321542 7.913940 3.566890 5.595379 41 H 6.561539 4.514795 2.592937 2.248800 3.694725 42 H 8.887550 4.508484 2.599922 5.991655 6.007345 43 H 7.369016 2.559814 4.514188 5.767159 5.363693 44 H 4.107639 2.313170 6.129205 3.365008 2.072306 45 H 3.473240 3.845171 6.735419 2.717107 2.046700 46 H 4.221821 4.646447 5.538028 2.604615 5.144910 47 H 3.518580 4.379054 6.626818 3.933537 5.938517 48 H 4.646180 3.474807 4.927619 3.338423 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431051 6.391816 0.000000 9 N 9.085155 11.164531 7.616793 0.000000 10 C 1.321610 1.358165 5.711702 9.852679 0.000000 11 C 2.203357 1.322123 5.622931 11.242244 2.086688 12 C 2.430738 3.595058 3.343921 9.959350 3.466979 13 C 3.268104 4.342754 2.936114 9.932268 4.233656 14 C 4.599728 5.839199 2.466886 10.018994 5.691440 15 C 5.704695 6.833710 3.156092 10.326838 6.707644 16 C 4.712095 6.398676 1.304333 8.879887 5.969635 17 C 5.998752 8.002770 2.305024 7.760158 7.319206 18 C 5.209798 7.322971 1.376178 6.856057 6.514278 19 C 8.155810 10.294416 6.471120 1.163372 9.010101 20 C 5.577828 7.807471 2.454856 5.389419 6.800967 21 C 6.465018 8.721716 3.724419 4.831549 7.651679 22 C 7.178008 9.432657 4.867731 3.509080 8.254511 23 C 7.109541 9.314031 5.075016 2.592271 8.085186 24 C 6.310924 8.461230 4.238822 3.509214 7.280961 25 C 5.494701 7.669268 2.858276 4.832110 6.598633 26 C 3.955461 4.229448 4.394130 11.252566 4.539599 27 C 4.283725 4.257606 5.156639 11.401319 4.590553 28 C 5.347328 4.780143 6.511547 12.710148 5.399592 29 C 6.047917 5.251587 7.185710 13.808743 6.091078 30 C 5.820417 5.224353 6.662943 13.694753 6.051953 31 C 4.844076 4.732865 5.331291 12.482493 5.326507 32 H 2.100660 2.150703 6.337826 9.554329 1.081679 33 H 3.230893 2.150493 6.104621 12.184572 3.146808 34 H 3.245672 4.995464 1.870688 8.083821 4.361180 35 H 5.084544 6.084249 3.317759 10.924785 6.118691 36 H 6.862820 8.894414 3.349041 7.722186 8.172623 37 H 6.827088 9.044421 4.066044 5.637505 8.043334 38 H 7.998368 10.238887 5.828089 3.490270 9.046038 39 H 6.583347 8.611411 4.881049 3.490887 7.425958 40 H 5.112969 7.166230 2.511534 5.648129 6.184441 41 H 4.070501 4.330617 4.901802 10.585481 4.386836 42 H 6.984910 5.956879 8.262009 14.806541 6.898220 43 H 6.625577 5.913555 7.425714 14.613678 6.835785 44 H 3.262949 3.967109 4.052267 10.891601 4.125073 45 H 2.528184 4.201303 2.746055 9.134574 3.763262 46 H 5.591814 6.854568 2.958825 9.579591 6.576970 47 H 6.618228 7.837109 3.472620 10.541172 7.685545 48 H 6.028580 6.809861 4.157300 11.270439 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325133 1.554211 0.000000 14 C 4.741589 2.544817 1.562845 0.000000 15 C 5.811380 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953195 2.505703 1.501892 2.481009 17 C 7.163180 4.732700 4.781182 3.914677 4.691752 18 C 6.620819 4.331970 4.226437 3.661897 4.345058 19 C 10.283947 8.883727 8.850380 8.888763 9.227557 20 C 7.323158 5.299769 5.225424 4.916013 5.463375 21 C 8.297304 6.323698 6.461969 6.129584 6.763480 22 C 9.169045 7.399767 7.522648 7.323796 7.871661 23 C 9.172327 7.598252 7.554882 7.514455 7.902485 24 C 8.301198 6.773182 6.532761 6.569447 6.830685 25 C 7.334540 5.583042 5.284160 5.209678 5.523113 26 C 3.186989 2.502847 1.520204 2.534761 3.001301 27 C 3.558677 3.558898 2.529422 3.631764 3.688049 28 C 4.185990 4.691687 3.804271 4.784155 4.697497 29 C 4.493379 5.048923 4.347064 5.135736 5.137933 30 C 4.198645 4.366754 3.844404 4.425712 4.665962 31 C 3.550105 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596355 7.553061 33 H 1.080664 2.847370 3.527437 4.801006 5.821616 34 H 4.367848 2.664208 1.921353 2.471335 3.047983 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081399 5.685947 5.839991 4.953252 5.697589 37 H 8.536322 6.468910 6.753566 6.299205 7.052296 38 H 10.000314 8.254368 8.482529 8.257728 8.857435 39 H 8.558317 7.242868 6.880267 7.044924 7.164084 40 H 6.801310 5.117928 4.578770 4.582143 4.735602 41 H 3.866229 3.802878 2.723067 3.875150 3.838119 42 H 5.317318 6.094078 5.431388 6.189476 6.109229 43 H 4.861310 5.049463 4.694527 5.099566 5.379332 44 H 2.727157 1.090495 2.193534 2.810509 4.225312 45 H 3.309753 1.091109 2.181672 2.753609 4.188534 46 H 5.989649 4.211117 2.772594 2.166578 1.092407 47 H 6.772781 4.711350 3.507551 2.172200 1.092936 48 H 5.768927 4.233532 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590448 2.535598 1.466745 4.226047 0.000000 21 C 4.716914 3.032128 2.500736 3.716767 1.403224 22 C 5.971891 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451131 2.424764 25 C 4.148632 3.760448 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201496 6.704822 27 C 4.868683 7.214053 6.515480 10.418055 7.307862 28 C 6.128997 8.515350 7.874787 11.750001 8.692424 29 C 6.577151 8.977097 8.523773 12.808451 9.494578 30 C 5.864867 8.202109 7.933818 12.641161 9.044729 31 C 4.514114 6.830388 6.574634 11.406109 7.713062 32 H 6.760684 7.930244 7.035220 8.807473 7.110780 33 H 5.676588 7.563475 7.156861 11.195688 8.010057 34 H 2.411572 4.130462 3.107316 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781019 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824472 2.746864 2.727993 4.584371 2.163250 38 H 6.862316 5.077541 4.648186 2.673236 3.408985 39 H 6.175242 5.882382 4.631241 2.673440 3.409785 40 H 3.767089 4.026926 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235672 9.645632 6.838940 42 H 7.644929 10.048612 9.603721 13.823509 10.567167 43 H 6.510230 8.766092 8.639192 13.541788 9.826111 44 H 3.358536 5.079296 4.952740 9.799784 6.063226 45 H 2.559666 3.873050 3.486730 8.044834 4.416086 46 H 2.756277 4.797542 4.168462 8.517322 5.049754 47 H 2.702843 4.532566 4.420772 9.432602 5.596545 48 H 3.435154 5.726782 5.396694 10.188776 6.502491 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967756 8.999351 8.948747 7.848953 6.649165 27 C 8.626412 9.519901 9.267742 8.056529 6.988397 28 C 10.012709 10.904175 10.626538 9.394506 8.353500 29 C 10.779934 11.772543 11.621583 10.443298 9.318884 30 C 10.267465 11.363468 11.376515 10.290894 9.073314 31 C 8.911967 10.034646 10.110561 9.076336 7.823790 32 H 7.870867 8.303513 8.027305 7.276917 6.788530 33 H 9.013807 9.972192 10.032687 9.142585 8.093486 34 H 5.029111 5.919983 5.767524 4.660870 3.470313 35 H 6.798027 8.064151 8.383623 7.524476 6.151318 36 H 2.940065 4.261570 5.278893 5.290527 4.290615 37 H 1.085424 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173516 8.950666 8.566807 7.304548 6.340154 42 H 11.858483 12.838620 12.658134 11.460025 10.359180 43 H 11.003507 12.152393 12.248222 11.207622 9.956463 44 H 7.008763 8.164222 8.485009 7.726925 6.498099 45 H 5.334781 6.432241 6.740327 6.042857 4.862305 46 H 6.414288 7.393183 7.255113 6.088659 4.861363 47 H 6.810865 7.960168 8.092005 7.109726 5.797915 48 H 7.817831 8.910148 8.888492 7.763998 6.487883 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409709 6.183886 6.968706 7.043650 33 H 3.030660 3.512072 3.879359 3.860340 3.416328 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762007 4.048220 5.009260 5.062525 4.102166 36 H 7.271773 8.289728 9.586770 10.019100 9.199820 37 H 8.272264 9.072987 10.446406 11.099580 10.462148 38 H 9.974969 10.538947 11.924224 12.763891 12.310526 39 H 8.074745 8.095902 9.377900 10.519143 10.509581 40 H 5.839964 6.066710 7.409625 8.421518 8.264754 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740052 3.978428 4.908927 4.961399 4.031806 45 H 3.453183 4.464926 5.683818 6.108720 5.414065 46 H 3.329986 3.685399 4.785852 5.490957 5.257439 47 H 4.009112 4.748892 5.679454 6.002244 5.433259 48 H 2.665062 3.207687 3.966853 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.360999 0.000000 33 H 2.965038 4.162949 0.000000 34 H 4.428195 4.989127 4.939233 0.000000 35 H 2.822374 7.099864 4.712154 3.477651 0.000000 36 H 7.829593 8.735617 8.487379 5.170397 5.219459 37 H 9.082722 8.330944 9.187297 5.557949 6.815584 38 H 10.966895 9.052511 10.808161 6.942223 8.936791 39 H 9.373924 7.330118 9.424453 4.961407 8.060588 40 H 7.073566 6.440819 7.518554 2.702753 5.604250 41 H 3.371261 5.056074 4.098351 3.176404 4.531535 42 H 3.392062 7.725360 4.622342 6.934255 6.071686 43 H 2.137792 7.847876 3.938387 6.552723 4.573019 44 H 2.798014 5.163448 2.683091 3.642088 2.564054 45 H 4.096692 4.614386 3.792527 2.553047 3.056116 46 H 4.259934 7.311402 6.160074 2.614716 3.063811 47 H 4.433113 8.530625 6.745530 3.861260 2.517165 48 H 3.079326 7.764581 5.621798 3.716568 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726922 2.462430 0.000000 39 H 6.304289 4.964000 4.308053 0.000000 40 H 4.757452 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731387 9.990721 7.242124 5.376629 42 H 11.087235 12.184101 13.834458 11.493618 9.442179 43 H 9.715360 11.115012 13.068765 11.478061 9.187951 44 H 5.965127 7.011280 8.965117 8.253670 6.074913 45 H 4.771742 5.428781 7.244235 6.627715 4.575792 46 H 5.813795 6.860503 8.424263 6.308061 3.967220 47 H 5.432617 7.011650 8.900192 7.514947 5.116646 48 H 6.732038 8.111480 9.907127 8.017527 5.634200 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958046 4.510630 0.000000 45 H 4.539421 7.164354 6.068055 1.773115 0.000000 46 H 3.523768 6.454825 6.092446 4.758596 4.400916 47 H 4.916921 6.925442 6.014078 4.910572 4.845286 48 H 3.563209 5.188126 4.585724 4.419877 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431342311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887256034 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000004 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2022. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1393 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2022. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1393 610. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000266 -0.000003005 -0.000001869 2 9 -0.000000553 -0.000001607 -0.000001001 3 9 0.000002106 0.000002583 0.000001289 4 8 0.000000617 0.000000851 0.000000375 5 7 -0.000002104 0.000000577 0.000000809 6 7 -0.000002301 0.000001509 0.000001227 7 7 -0.000002741 0.000002182 0.000001810 8 7 0.000000410 -0.000000916 -0.000000653 9 7 0.000000176 0.000002036 0.000001303 10 6 -0.000002719 0.000002311 0.000001948 11 6 -0.000002420 0.000001089 0.000001199 12 6 -0.000001372 -0.000000361 0.000000012 13 6 0.000000091 -0.000000152 -0.000000132 14 6 0.000000736 -0.000001290 -0.000000966 15 6 0.000002282 -0.000001196 -0.000001120 16 6 0.000000396 -0.000001671 -0.000001055 17 6 -0.000000366 -0.000002557 -0.000001563 18 6 0.000000050 -0.000001323 -0.000000900 19 6 -0.000000022 0.000001558 0.000000770 20 6 0.000000037 -0.000000629 -0.000000437 21 6 -0.000000689 -0.000001041 -0.000000488 22 6 -0.000000577 -0.000000380 -0.000000123 23 6 0.000000175 0.000000715 0.000000509 24 6 0.000000810 0.000001132 0.000000700 25 6 0.000000815 0.000000435 0.000000141 26 6 0.000000549 0.000000141 0.000000026 27 6 0.000001157 0.000001215 0.000000599 28 6 0.000001458 0.000001558 0.000000712 29 6 0.000001103 0.000000799 0.000000341 30 6 0.000000437 -0.000000272 -0.000000230 31 6 0.000000165 -0.000000534 -0.000000433 32 1 -0.000003005 0.000003074 0.000002437 33 1 -0.000002331 0.000000683 0.000000784 34 1 0.000000581 0.000000445 0.000000197 35 1 0.000000347 -0.000002029 -0.000001315 36 1 -0.000000700 -0.000003116 -0.000001866 37 1 -0.000001299 -0.000001852 -0.000000954 38 1 -0.000001232 -0.000000622 -0.000000200 39 1 0.000001384 0.000002002 0.000001016 40 1 0.000001344 0.000000745 0.000000240 41 1 0.000001463 0.000001811 0.000000920 42 1 0.000001355 0.000001080 0.000000464 43 1 0.000000146 -0.000000874 -0.000000573 44 1 -0.000001842 -0.000001070 -0.000000320 45 1 -0.000001701 -0.000000622 -0.000000128 46 1 0.000002719 -0.000000454 -0.000000742 47 1 0.000002735 -0.000001960 -0.000001697 48 1 0.000002598 -0.000000998 -0.000001062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003116 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 0.000000185 RMS 0.000000039 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= 2.27D-11 DEPred=-3.85D-12 R=-5.91D+00 Trust test=-5.91D+00 RLast= 3.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-2.48872877D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278081D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 -0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 -0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 -0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 -0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 -0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 -0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00000 -0.00000 2.59040 D16 0.54158 -0.00000 0.00000 -0.00000 -0.00000 0.54157 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65841 0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70724 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32950 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 -0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00002 0.00002 2.85479 D74 -0.28468 0.00000 0.00000 0.00002 0.00002 -0.28466 D75 -0.29985 0.00000 0.00000 0.00002 0.00002 -0.29983 D76 2.84389 0.00000 0.00000 0.00002 0.00002 2.84391 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 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 0.000016 0.000004 NO Predicted change in Energy=-6.196920D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995285 7.984992 6.707001 2 9 0 -2.013256 10.796958 2.824107 3 9 0 2.465002 9.474906 0.055338 4 8 0 1.049349 8.394185 4.508634 5 7 0 1.082631 11.161257 5.094713 6 7 0 2.109830 10.877148 5.921979 7 7 0 2.698298 12.493215 4.451686 8 7 0 -0.529510 7.361455 6.476907 9 7 0 3.814723 4.262540 11.911970 10 6 0 3.050885 11.702718 5.498304 11 6 0 1.451410 12.117202 4.223882 12 6 0 -0.144337 10.404385 5.144987 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387561 8.322386 4.373127 15 6 0 -1.376797 7.100108 3.447924 16 6 0 -1.519751 7.874608 5.800607 17 6 0 -2.201347 7.297034 8.062449 18 6 0 -0.888214 7.035640 7.764945 19 6 0 3.015739 4.734966 11.210634 20 6 0 0.111599 6.450096 8.664308 21 6 0 -0.089922 6.416675 10.052584 22 6 0 0.857132 5.851877 10.892020 23 6 0 2.034204 5.314805 10.349166 24 6 0 2.251428 5.349828 8.964345 25 6 0 1.294781 5.913942 8.134134 26 6 0 0.063573 9.644276 2.769433 27 6 0 1.204419 9.322825 2.034224 28 6 0 1.351656 9.799482 0.739531 29 6 0 0.395581 10.598719 0.128777 30 6 0 -0.747997 10.925733 0.851696 31 6 0 -0.893004 10.448036 2.145214 32 1 0 4.024831 11.739397 5.967468 33 1 0 0.788541 12.504020 3.463086 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957267 4.125859 36 1 0 -2.739492 7.104876 8.980149 37 1 0 -0.985605 6.851354 10.484964 38 1 0 0.697367 5.831379 11.965102 39 1 0 3.163187 4.933169 8.548631 40 1 0 1.454074 5.936144 7.061429 41 1 0 1.973103 8.705231 2.482055 42 1 0 0.544973 10.954413 -0.884950 43 1 0 -1.528244 11.547350 0.425291 44 1 0 -0.975343 11.056835 4.874955 45 1 0 -0.275451 10.079371 6.178279 46 1 0 -0.498781 6.482917 3.651681 47 1 0 -2.274107 6.495437 3.601929 48 1 0 -1.346563 7.413057 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893710 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621614 4.241521 4.796236 0.000000 5 N 5.414567 3.856538 5.490905 2.828654 0.000000 6 N 5.919714 5.157817 6.042343 3.047501 1.349157 7 N 7.604433 5.265457 5.337836 4.418633 2.190427 8 N 2.553779 5.229449 7.393939 2.726431 4.352925 9 N 9.344761 12.619557 13.021914 8.917801 10.076290 10 C 7.199903 5.798039 5.910354 3.991489 2.080886 11 C 6.558516 3.963120 5.038438 3.755474 1.344683 12 C 4.052315 3.005571 5.794575 2.422959 1.442510 13 C 4.016607 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744877 3.802753 5.648781 2.947190 5.025300 16 C 1.735205 4.200384 7.172679 2.922230 4.251205 17 C 1.714895 6.302783 9.520072 4.939673 5.875729 18 C 2.541705 6.310714 8.753977 4.025339 5.294817 19 C 8.183996 11.505319 12.133053 7.885010 9.079571 20 C 3.979910 7.584073 9.423500 4.682786 5.989988 21 C 4.700392 8.668159 10.762219 5.995320 6.961784 22 C 6.075004 9.888588 11.538859 6.873710 7.864422 23 C 6.759514 10.151967 11.111027 6.675652 7.918066 24 C 6.290285 9.249934 9.819994 5.528694 7.079043 25 C 4.972989 7.936204 8.906000 4.399556 6.067734 26 C 5.254929 2.375896 3.627928 2.357817 2.957472 27 C 6.423562 3.626350 2.351210 2.647475 3.572290 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848730 3.620304 2.356024 4.946770 5.044701 30 C 6.926966 2.346885 3.614200 4.797122 4.627080 31 C 5.594289 1.355583 4.073177 3.684670 3.620962 32 H 7.995279 6.872219 6.520297 4.708729 3.122896 33 H 6.727699 3.342517 4.857859 4.248756 2.133473 34 H 4.076001 4.769019 5.747059 0.978935 3.238997 35 H 2.859139 2.265272 6.244622 3.361279 4.105007 36 H 2.450967 7.214967 10.599814 6.001007 6.794076 37 H 4.426845 8.678282 11.294548 6.499068 7.204698 38 H 6.776531 10.749989 12.579441 7.892451 8.703924 39 H 7.115616 9.692768 9.656649 5.724379 7.419390 40 H 4.911231 7.321529 7.913920 3.566866 5.595333 41 H 6.561538 4.514795 2.592937 2.248799 3.694725 42 H 8.887553 4.508484 2.599922 5.991653 6.007348 43 H 7.369022 2.559813 4.514188 5.767159 5.363696 44 H 4.107649 2.313174 6.129207 3.365007 2.072307 45 H 3.473250 3.845174 6.735419 2.717105 2.046700 46 H 4.221817 4.646447 5.538023 2.604615 5.144908 47 H 3.518571 4.379056 6.626817 3.933538 5.938516 48 H 4.646175 3.474806 4.927620 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431045 6.391809 0.000000 9 N 9.085136 11.164508 7.616794 0.000000 10 C 1.321610 1.358164 5.711695 9.852655 0.000000 11 C 2.203357 1.322123 5.622926 11.242226 2.086688 12 C 2.430738 3.595059 3.343919 9.959341 3.466979 13 C 3.268104 4.342750 2.936114 9.932266 4.233654 14 C 4.599727 5.839197 2.466887 10.018995 5.691438 15 C 5.704695 6.833706 3.156095 10.326846 6.707641 16 C 4.712094 6.398675 1.304333 8.879888 5.969633 17 C 5.998756 8.002776 2.305024 7.760159 7.319210 18 C 5.209796 7.322969 1.376178 6.856057 6.514275 19 C 8.155792 10.294395 6.471121 1.163372 9.010079 20 C 5.577821 7.807463 2.454857 5.389419 6.800958 21 C 6.465031 8.721729 3.724422 4.831549 7.651692 22 C 7.178015 9.432664 4.867733 3.509079 8.254518 23 C 7.109526 9.314014 5.075017 2.592271 8.085168 24 C 6.310887 8.461191 4.238821 3.509214 7.280919 25 C 5.494665 7.669231 2.858274 4.832110 6.598593 26 C 3.955463 4.229445 4.394131 11.252564 4.539599 27 C 4.283727 4.257601 5.156638 11.401318 4.590553 28 C 5.347332 4.780140 6.511547 12.710147 5.399593 29 C 6.047922 5.251587 7.185710 13.808741 6.091081 30 C 5.820421 5.224355 6.662943 13.694752 6.051957 31 C 4.844079 4.732866 5.331292 12.482491 5.326510 32 H 2.100660 2.150703 6.337817 9.554300 1.081679 33 H 3.230893 2.150493 6.104617 12.184556 3.146807 34 H 3.245666 4.995454 1.870689 8.083820 4.361171 35 H 5.084544 6.084250 3.317759 10.924785 6.118691 36 H 6.862825 8.894421 3.349041 7.722188 8.172629 37 H 6.827120 9.044455 4.066048 5.637504 8.043367 38 H 7.998386 10.238906 5.828092 3.490270 9.046058 39 H 6.583293 8.611351 4.881047 3.490887 7.425894 40 H 5.112913 7.166172 2.511530 5.648129 6.184379 41 H 4.070503 4.330610 4.901800 10.585479 4.386833 42 H 6.984914 5.956879 8.262009 14.806539 6.898223 43 H 6.625581 5.913559 7.425715 14.613677 6.835790 44 H 3.262949 3.967112 4.052265 10.891591 4.125075 45 H 2.528182 4.201303 2.746051 9.134564 3.763261 46 H 5.591812 6.854561 2.958829 9.579601 6.576965 47 H 6.618226 7.837106 3.472622 10.541180 7.685542 48 H 6.028581 6.809859 4.157303 11.270448 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325130 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811377 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953197 2.505704 1.501892 2.481009 17 C 7.163187 4.732706 4.781185 3.914677 4.691749 18 C 6.620818 4.331971 4.226438 3.661897 4.345059 19 C 10.283931 8.883719 8.850378 8.888764 9.227564 20 C 7.323152 5.299767 5.225424 4.916013 5.463378 21 C 8.297317 6.323710 6.461978 6.129587 6.763480 22 C 9.169052 7.399774 7.522654 7.323798 7.871663 23 C 9.172314 7.598246 7.554881 7.514457 7.902491 24 C 8.301166 6.773163 6.532752 6.569446 6.830695 25 C 7.334509 5.583022 5.284150 5.209677 5.523122 26 C 3.186986 2.502848 1.520204 2.534761 3.001301 27 C 3.558672 3.558898 2.529422 3.631763 3.688048 28 C 4.185986 4.691688 3.804271 4.784155 4.697496 29 C 4.493379 5.048924 4.347065 5.135737 5.137932 30 C 4.198647 4.366756 3.844404 4.425713 4.665961 31 C 3.550106 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596353 7.553058 33 H 1.080664 2.847370 3.527434 4.801005 5.821614 34 H 4.367840 2.664206 1.921353 2.471337 3.047986 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081407 5.685953 5.839993 4.953252 5.697585 37 H 8.536354 6.468935 6.753583 6.299211 7.052294 38 H 10.000332 8.254383 8.482540 8.257732 8.857435 39 H 8.558268 7.242838 6.880251 7.044922 7.164097 40 H 6.801261 5.117895 4.578750 4.582140 4.735616 41 H 3.866222 3.802878 2.723067 3.875149 3.838118 42 H 5.317318 6.094080 5.431388 6.189477 6.109228 43 H 4.861313 5.049465 4.694528 5.099568 5.379332 44 H 2.727160 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989643 4.211117 2.772593 2.166578 1.092407 47 H 6.772779 4.711350 3.507551 2.172200 1.092936 48 H 5.768925 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760036 2.451130 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217349 5.715419 10.201494 6.704823 27 C 4.868683 7.214054 6.515481 10.418053 7.307862 28 C 6.128997 8.515351 7.874787 11.750000 8.692423 29 C 6.577152 8.977099 8.523774 12.808450 9.494578 30 C 5.864869 8.202112 7.933820 12.641159 9.044730 31 C 4.514116 6.830391 6.574637 11.406107 7.713063 32 H 6.760682 7.930247 7.035216 8.807447 7.110769 33 H 5.676589 7.563483 7.156862 11.195674 8.010053 34 H 2.411574 4.130465 3.107318 7.020440 3.705660 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611673 2.942314 37 H 4.824475 2.746860 2.727994 4.584370 2.163250 38 H 6.862318 5.077538 4.648186 2.673236 3.408985 39 H 6.175241 5.882385 4.631241 2.673440 3.409786 40 H 3.767088 4.026930 2.681443 4.593204 2.153046 41 H 4.889044 7.109842 6.235671 9.645631 6.838939 42 H 7.644930 10.048614 9.603722 13.823507 10.567167 43 H 6.510232 8.766096 8.639194 13.541786 9.826112 44 H 3.358538 5.079302 4.952741 9.799775 6.063224 45 H 2.559667 3.873057 3.486730 8.044825 4.416083 46 H 2.756278 4.797540 4.168465 8.517332 5.049760 47 H 2.702842 4.532559 4.420772 9.432610 5.596547 48 H 3.435153 5.726779 5.396695 10.188784 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386596 0.000000 26 C 7.967764 8.999358 8.948746 7.848944 6.649156 27 C 8.626420 9.519907 9.267741 8.056519 6.988386 28 C 10.012717 10.904181 10.626537 9.394497 8.353490 29 C 10.779942 11.772550 11.621582 10.443289 9.318875 30 C 10.267474 11.363475 11.376515 10.290886 9.073306 31 C 8.911976 10.034653 10.110561 9.076328 7.823782 32 H 7.870879 8.303519 8.027282 7.276869 6.788486 33 H 9.013820 9.972200 10.032676 9.142557 8.093460 34 H 5.029120 5.919990 5.767524 4.660861 3.470303 35 H 6.798029 8.064152 8.383623 7.524474 6.151315 36 H 2.940061 4.261568 5.278895 5.290532 4.290620 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413705 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173523 8.950672 8.566805 7.304538 6.340143 42 H 11.858491 12.838627 12.658133 11.460016 10.359171 43 H 11.003516 12.152400 12.248222 11.207615 9.956455 44 H 7.008773 8.164228 8.485003 7.726907 6.498081 45 H 5.334792 6.432247 6.740319 6.042836 4.862283 46 H 6.414290 7.393187 7.255122 6.088673 4.861376 47 H 6.810861 7.960167 8.092011 7.109740 5.797929 48 H 7.817832 8.910151 8.888499 7.764008 6.487892 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409708 6.183887 6.968709 7.043654 33 H 3.030655 3.512064 3.879352 3.860337 3.416328 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062527 4.102169 36 H 7.271776 8.289729 9.586771 10.019102 9.199824 37 H 8.272279 9.073003 10.446421 11.099596 10.462164 38 H 9.974980 10.538958 11.924236 12.763903 12.310537 39 H 8.074730 8.095885 9.377883 10.519127 10.509567 40 H 5.839946 6.066690 7.409607 8.421501 8.264739 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740054 3.978430 4.908930 4.961402 4.031810 45 H 3.453184 4.464926 5.683819 6.108721 5.414066 46 H 3.329984 3.685395 4.785848 5.490953 5.257437 47 H 4.009112 4.748891 5.679453 6.002245 5.433260 48 H 2.665062 3.207688 3.966853 4.283288 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361001 0.000000 33 H 2.965038 4.162949 0.000000 34 H 4.428195 4.989118 4.939226 0.000000 35 H 2.822376 7.099864 4.712156 3.477652 0.000000 36 H 7.829596 8.735623 8.487388 5.170400 5.219458 37 H 9.082738 8.330978 9.187328 5.557964 6.815589 38 H 10.966906 9.052531 10.808179 6.942233 8.936793 39 H 9.373910 7.330046 9.424409 4.961393 8.060585 40 H 7.073551 6.440752 7.518511 2.702729 5.604246 41 H 3.371261 5.056072 4.098342 3.176402 4.531535 42 H 3.392062 7.725363 4.622339 6.934254 6.071688 43 H 2.137792 7.847881 3.938389 6.552724 4.573022 44 H 2.798018 5.163449 2.683096 3.642086 2.564056 45 H 4.096694 4.614385 3.792529 2.553043 3.056115 46 H 4.259933 7.311396 6.160069 2.614720 3.063811 47 H 4.433114 8.530622 6.745528 3.861263 2.517166 48 H 3.079326 7.764581 5.621795 3.716572 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324836 0.000000 38 H 4.726917 2.462429 0.000000 39 H 6.304295 4.963999 4.308053 0.000000 40 H 4.757459 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731401 9.990732 7.242106 5.376607 42 H 11.087237 12.184117 13.834470 11.493602 9.442163 43 H 9.715364 11.115028 13.068777 11.478047 9.187937 44 H 5.965134 7.011303 8.965130 8.253642 6.074884 45 H 4.771750 5.428807 7.244249 6.627684 4.575756 46 H 5.813793 6.860503 8.424265 6.308078 3.967239 47 H 5.432610 7.011640 8.900186 7.514966 5.116668 48 H 6.732034 8.111480 9.907129 8.017539 5.634212 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510634 0.000000 45 H 4.539420 7.164356 6.068057 1.773115 0.000000 46 H 3.523764 6.454822 6.092443 4.758597 4.400915 47 H 4.916919 6.925443 6.014080 4.910574 4.845285 48 H 3.563210 5.188126 4.585723 4.419879 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432697106 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888610834 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000007 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 1358 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2768 367. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000141 -0.000003049 -0.000001910 2 9 -0.000000487 -0.000001647 -0.000000887 3 9 0.000002081 0.000002599 0.000001297 4 8 0.000000606 0.000000640 0.000000325 5 7 -0.000002002 0.000000697 0.000000751 6 7 -0.000002235 0.000001447 0.000001309 7 7 -0.000002904 0.000002144 0.000001897 8 7 0.000000504 -0.000000860 -0.000000581 9 7 0.000000121 0.000002066 0.000001244 10 6 -0.000002731 0.000002296 0.000001896 11 6 -0.000002361 0.000001204 0.000001080 12 6 -0.000001515 -0.000000373 0.000000034 13 6 0.000000230 -0.000000181 -0.000000129 14 6 0.000000747 -0.000001373 -0.000000938 15 6 0.000002345 -0.000001141 -0.000001126 16 6 0.000000308 -0.000001549 -0.000001128 17 6 -0.000000402 -0.000002502 -0.000001501 18 6 0.000000002 -0.000001402 -0.000000922 19 6 0.000000233 0.000001402 0.000001012 20 6 0.000000051 -0.000000682 -0.000000346 21 6 -0.000000703 -0.000000973 -0.000000554 22 6 -0.000000685 -0.000000306 -0.000000087 23 6 0.000000038 0.000000782 0.000000442 24 6 0.000000822 0.000001142 0.000000500 25 6 0.000000776 0.000000419 0.000000135 26 6 0.000000427 0.000000178 0.000000019 27 6 0.000001179 0.000001254 0.000000556 28 6 0.000001520 0.000001499 0.000000738 29 6 0.000001084 0.000000832 0.000000329 30 6 0.000000457 -0.000000263 -0.000000277 31 6 0.000000154 -0.000000624 -0.000000332 32 1 -0.000003037 0.000003082 0.000002455 33 1 -0.000002326 0.000000652 0.000000808 34 1 0.000000530 0.000000460 0.000000215 35 1 0.000000350 -0.000001990 -0.000001348 36 1 -0.000000667 -0.000003140 -0.000001856 37 1 -0.000001284 -0.000001828 -0.000000960 38 1 -0.000001215 -0.000000613 -0.000000173 39 1 0.000001401 0.000001955 0.000001016 40 1 0.000001332 0.000000724 0.000000228 41 1 0.000001448 0.000001828 0.000000904 42 1 0.000001355 0.000001083 0.000000454 43 1 0.000000140 -0.000000872 -0.000000580 44 1 -0.000001841 -0.000000996 -0.000000398 45 1 -0.000001736 -0.000000605 -0.000000089 46 1 0.000002707 -0.000000454 -0.000000743 47 1 0.000002726 -0.000001965 -0.000001701 48 1 0.000002601 -0.000000999 -0.000001073 ------------------------------------------------------------------- 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 0.000000181 RMS 0.000000034 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= -2.68D-11 DEPred=-6.20D-12 R= 4.33D+00 Trust test= 4.33D+00 RLast= 4.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.76730263D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278073D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 -0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89459 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 -0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59040 D16 0.54157 0.00000 0.00000 0.00000 0.00000 0.54157 D17 1.48099 0.00000 0.00000 0.00000 0.00000 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65841 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70724 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94594 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14163 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00000 -0.00000 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00000 -0.00000 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00000 -0.00000 -1.81011 D66 1.32950 -0.00000 0.00000 -0.00000 -0.00000 1.32950 D67 0.27574 -0.00000 0.00000 -0.00000 -0.00000 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00000 -0.00000 -2.86784 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28467 D75 -0.29983 -0.00000 0.00000 -0.00002 -0.00002 -0.29985 D76 2.84391 -0.00000 0.00000 -0.00002 -0.00002 2.84389 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 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 0.000013 0.000004 NO Predicted change in Energy=-4.111729D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995282 7.984996 6.707001 2 9 0 -2.013256 10.796953 2.824107 3 9 0 2.465006 9.474911 0.055339 4 8 0 1.049351 8.394186 4.508636 5 7 0 1.082627 11.161261 5.094713 6 7 0 2.109826 10.877155 5.921979 7 7 0 2.698287 12.493228 4.451691 8 7 0 -0.529508 7.361453 6.476906 9 7 0 3.814719 4.262527 11.911967 10 6 0 3.050877 11.702731 5.498306 11 6 0 1.451401 12.117210 4.223884 12 6 0 -0.144339 10.404385 5.144985 13 6 0 -0.083827 9.167762 4.205479 14 6 0 -1.387558 8.322383 4.373126 15 6 0 -1.376790 7.100104 3.447924 16 6 0 -1.519749 7.874608 5.800606 17 6 0 -2.201344 7.297039 8.062450 18 6 0 -0.888212 7.035641 7.764945 19 6 0 3.015736 4.734955 11.210631 20 6 0 0.111600 6.450096 8.664308 21 6 0 -0.089911 6.416694 10.052586 22 6 0 0.857141 5.851893 10.892021 23 6 0 2.034202 5.314798 10.349164 24 6 0 2.251417 5.349803 8.964341 25 6 0 1.294771 5.913920 8.134130 26 6 0 0.063575 9.644275 2.769433 27 6 0 1.204423 9.322827 2.034225 28 6 0 1.351659 9.799484 0.739532 29 6 0 0.395583 10.598719 0.128778 30 6 0 -0.747997 10.925730 0.851695 31 6 0 -0.893004 10.448033 2.145213 32 1 0 4.024822 11.739414 5.967471 33 1 0 0.788531 12.504026 3.463088 34 1 0 0.848974 7.941035 5.352921 35 1 0 -2.242247 8.957263 4.125855 36 1 0 -2.739489 7.104882 8.980151 37 1 0 -0.985585 6.851391 10.484967 38 1 0 0.697385 5.831409 11.965105 39 1 0 3.163166 4.933126 8.548626 40 1 0 1.454056 5.936108 7.061425 41 1 0 1.973107 8.705235 2.482056 42 1 0 0.544974 10.954413 -0.884949 43 1 0 -1.528244 11.547345 0.425290 44 1 0 -0.975346 11.056834 4.874950 45 1 0 -0.275455 10.079373 6.178278 46 1 0 -0.498774 6.482914 3.651684 47 1 0 -2.274101 6.495433 3.601927 48 1 0 -1.346554 7.413053 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893705 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621612 4.241520 4.796238 0.000000 5 N 5.414561 3.856535 5.490905 2.828657 0.000000 6 N 5.919710 5.157814 6.042342 3.047503 1.349156 7 N 7.604427 5.265455 5.337842 4.418640 2.190427 8 N 2.553779 5.229446 7.393940 2.726430 4.352928 9 N 9.344761 12.619557 13.021916 8.917801 10.076300 10 C 7.199898 5.798036 5.910357 3.991494 2.080886 11 C 6.558510 3.963118 5.038443 3.755480 1.344683 12 C 4.052310 3.005568 5.794575 2.422960 1.442510 13 C 4.016605 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900326 2.441730 3.831674 15 C 3.744881 3.802753 5.648782 2.947188 5.025300 16 C 1.735204 4.200381 7.172680 2.922229 4.251204 17 C 1.714895 6.302779 9.520072 4.939671 5.875725 18 C 2.541705 6.310711 8.753978 4.025337 5.294817 19 C 8.183995 11.505319 12.133055 7.885010 9.079580 20 C 3.979910 7.584071 9.423501 4.682785 5.989991 21 C 4.700392 8.668151 10.762213 5.995313 6.961772 22 C 6.075004 9.888581 11.538854 6.873704 7.864415 23 C 6.759513 10.151967 11.111029 6.675652 7.918073 24 C 6.290284 9.249938 9.820003 5.528701 7.079064 25 C 4.972987 7.936208 8.906008 4.399564 6.067756 26 C 5.254927 2.375896 3.627928 2.357818 2.957472 27 C 6.423561 3.626350 2.351210 2.647476 3.572290 28 C 7.602562 4.082040 1.346480 4.033906 4.571041 29 C 7.848728 3.620304 2.356024 4.946771 5.044700 30 C 6.926963 2.346885 3.614200 4.797123 4.627078 31 C 5.594286 1.355584 4.073177 3.684670 3.620961 32 H 7.995275 6.872217 6.520300 4.708734 3.122896 33 H 6.727692 3.342515 4.857865 4.248762 2.133473 34 H 4.075999 4.769018 5.747060 0.978935 3.239000 35 H 2.859139 2.265269 6.244621 3.361279 4.105007 36 H 2.450967 7.214963 10.599814 6.001005 6.794072 37 H 4.426846 8.678268 11.294537 6.499054 7.204673 38 H 6.776531 10.749979 12.579432 7.892442 8.703909 39 H 7.115615 9.692777 9.656664 5.724392 7.419422 40 H 4.911228 7.321539 7.913936 3.566885 5.595368 41 H 6.561539 4.514795 2.592937 2.248800 3.694726 42 H 8.887551 4.508484 2.599922 5.991655 6.007347 43 H 7.369018 2.559814 4.514188 5.767159 5.363694 44 H 4.107644 2.313170 6.129205 3.365008 2.072306 45 H 3.473243 3.845170 6.735420 2.717107 2.046700 46 H 4.221819 4.646447 5.538026 2.604615 5.144909 47 H 3.518577 4.379054 6.626817 3.933537 5.938517 48 H 4.646178 3.474807 4.927619 3.338423 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431048 6.391813 0.000000 9 N 9.085148 11.164523 7.616793 0.000000 10 C 1.321610 1.358164 5.711699 9.852671 0.000000 11 C 2.203357 1.322123 5.622929 11.242238 2.086688 12 C 2.430738 3.595059 3.343921 9.959348 3.466979 13 C 3.268104 4.342753 2.936114 9.932268 4.233656 14 C 4.599728 5.839199 2.466886 10.018994 5.691440 15 C 5.704695 6.833710 3.156093 10.326841 6.707643 16 C 4.712094 6.398676 1.304333 8.879887 5.969634 17 C 5.998753 8.002772 2.305024 7.760158 7.319207 18 C 5.209796 7.322970 1.376178 6.856057 6.514276 19 C 8.155804 10.294409 6.471120 1.163372 9.010093 20 C 5.577825 7.807468 2.454856 5.389419 6.800963 21 C 6.465019 8.721717 3.724419 4.831549 7.651680 22 C 7.178008 9.432656 4.867731 3.509080 8.254510 23 C 7.109536 9.314025 5.075016 2.592271 8.085180 24 C 6.310914 8.461220 4.238822 3.509214 7.280950 25 C 5.494691 7.669258 2.858275 4.832110 6.598622 26 C 3.955462 4.229448 4.394130 11.252565 4.539600 27 C 4.283727 4.257606 5.156638 11.401319 4.590555 28 C 5.347330 4.780145 6.511547 12.710148 5.399595 29 C 6.047920 5.251589 7.185710 13.808743 6.091081 30 C 5.820419 5.224355 6.662942 13.694753 6.051956 31 C 4.844077 4.732867 5.331291 12.482492 5.326509 32 H 2.100660 2.150703 6.337822 9.554319 1.081679 33 H 3.230893 2.150493 6.104619 12.184567 3.146808 34 H 3.245670 4.995462 1.870688 8.083820 4.361178 35 H 5.084544 6.084250 3.317759 10.924785 6.118691 36 H 6.862821 8.894416 3.349041 7.722186 8.172625 37 H 6.827093 9.044427 4.066044 5.637505 8.043339 38 H 7.998369 10.238889 5.828089 3.490270 9.046039 39 H 6.583333 8.611396 4.881049 3.490887 7.425941 40 H 5.112956 7.166216 2.511533 5.648129 6.184426 41 H 4.070503 4.330617 4.901802 10.585481 4.386837 42 H 6.984912 5.956881 8.262009 14.806541 6.898223 43 H 6.625579 5.913558 7.425714 14.613678 6.835788 44 H 3.262949 3.967110 4.052267 10.891599 4.125073 45 H 2.528183 4.201303 2.746054 9.134573 3.763262 46 H 5.591813 6.854567 2.958826 9.579594 6.576969 47 H 6.618227 7.837109 3.472621 10.541174 7.685544 48 H 6.028580 6.809862 4.157301 11.270441 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325133 1.554211 0.000000 14 C 4.741589 2.544817 1.562845 0.000000 15 C 5.811379 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953196 2.505703 1.501892 2.481009 17 C 7.163182 4.732703 4.781183 3.914677 4.691751 18 C 6.620818 4.331971 4.226437 3.661897 4.345058 19 C 10.283942 8.883725 8.850380 8.888764 9.227559 20 C 7.323156 5.299769 5.225424 4.916013 5.463376 21 C 8.297306 6.323701 6.461971 6.129585 6.763480 22 C 9.169045 7.399768 7.522649 7.323796 7.871662 23 C 9.172323 7.598251 7.554882 7.514456 7.902487 24 C 8.301190 6.773177 6.532759 6.569447 6.830688 25 C 7.334532 5.583037 5.284157 5.209677 5.523115 26 C 3.186989 2.502847 1.520204 2.534761 3.001301 27 C 3.558677 3.558898 2.529422 3.631763 3.688048 28 C 4.185990 4.691688 3.804271 4.784155 4.697497 29 C 4.493380 5.048923 4.347064 5.135736 5.137932 30 C 4.198647 4.366754 3.844404 4.425712 4.665961 31 C 3.550107 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596354 7.553061 33 H 1.080664 2.847370 3.527437 4.801007 5.821616 34 H 4.367846 2.664208 1.921353 2.471336 3.047983 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081402 5.685950 5.839992 4.953252 5.697587 37 H 8.536328 6.468915 6.753570 6.299206 7.052295 38 H 10.000316 8.254371 8.482531 8.257729 8.857435 39 H 8.558305 7.242861 6.880263 7.044924 7.164088 40 H 6.801299 5.117921 4.578766 4.582143 4.735606 41 H 3.866228 3.802878 2.723067 3.875150 3.838119 42 H 5.317320 6.094079 5.431388 6.189476 6.109228 43 H 4.861312 5.049463 4.694527 5.099566 5.379331 44 H 2.727157 1.090495 2.193534 2.810510 4.225313 45 H 3.309753 1.091109 2.181672 2.753608 4.188534 46 H 5.989648 4.211117 2.772594 2.166578 1.092407 47 H 6.772781 4.711350 3.507551 2.172200 1.092936 48 H 5.768927 4.233532 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716914 3.032127 2.500736 3.716767 1.403224 22 C 5.971891 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942896 3.760036 2.451131 2.424764 25 C 4.148632 3.760449 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201495 6.704822 27 C 4.868683 7.214053 6.515481 10.418054 7.307862 28 C 6.128997 8.515351 7.874787 11.750001 8.692424 29 C 6.577151 8.977098 8.523773 12.808451 9.494578 30 C 5.864867 8.202110 7.933818 12.641160 9.044729 31 C 4.514114 6.830389 6.574635 11.406108 7.713062 32 H 6.760683 7.930244 7.035218 8.807464 7.110775 33 H 5.676589 7.563478 7.156861 11.195683 8.010056 34 H 2.411573 4.130463 3.107316 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824472 2.746863 2.727993 4.584371 2.163250 38 H 6.862316 5.077540 4.648186 2.673236 3.408985 39 H 6.175242 5.882383 4.631241 2.673440 3.409785 40 H 3.767089 4.026927 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235672 9.645632 6.838940 42 H 7.644929 10.048612 9.603721 13.823509 10.567167 43 H 6.510230 8.766093 8.639192 13.541787 9.826111 44 H 3.358538 5.079299 4.952741 9.799782 6.063227 45 H 2.559666 3.873053 3.486730 8.044832 4.416086 46 H 2.756277 4.797541 4.168463 8.517325 5.049756 47 H 2.702843 4.532564 4.420773 9.432605 5.596546 48 H 3.435154 5.726781 5.396694 10.188778 6.502492 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967757 8.999352 8.948746 7.848951 6.649163 27 C 8.626414 9.519902 9.267742 8.056527 6.988395 28 C 10.012710 10.904176 10.626538 9.394504 8.353498 29 C 10.779936 11.772544 11.621583 10.443296 9.318882 30 C 10.267467 11.363469 11.376515 10.290892 9.073312 31 C 8.911969 10.034647 10.110561 9.076334 7.823788 32 H 7.870867 8.303511 8.027296 7.276904 6.788518 33 H 9.013809 9.972192 10.032683 9.142578 8.093480 34 H 5.029113 5.919984 5.767524 4.660868 3.470311 35 H 6.798027 8.064151 8.383623 7.524476 6.151317 36 H 2.940064 4.261569 5.278893 5.290528 4.290616 37 H 1.085424 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173517 8.950667 8.566807 7.304546 6.340152 42 H 11.858485 12.838621 12.658134 11.460023 10.359178 43 H 11.003509 12.152395 12.248222 11.207621 9.956461 44 H 7.008766 8.164224 8.485008 7.726922 6.498096 45 H 5.334783 6.432242 6.740325 6.042853 4.862301 46 H 6.414288 7.393184 7.255115 6.088663 4.861366 47 H 6.810865 7.960169 8.092007 7.109730 5.797919 48 H 7.817831 8.910149 8.888494 7.764000 6.487886 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505319 5.409711 6.183889 6.968709 7.043653 33 H 3.030659 3.512070 3.879358 3.860340 3.416330 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762007 4.048220 5.009260 5.062525 4.102167 36 H 7.271774 8.289729 9.586771 10.019101 9.199821 37 H 8.272267 9.072991 10.446409 11.099583 10.462151 38 H 9.974971 10.538950 11.924227 12.763893 12.310528 39 H 8.074742 8.095898 9.377897 10.519140 10.509578 40 H 5.839960 6.066706 7.409622 8.421515 8.264751 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740052 3.978428 4.908927 4.961398 4.031806 45 H 3.453183 4.464927 5.683819 6.108720 5.414065 46 H 3.329986 3.685398 4.785851 5.490956 5.257438 47 H 4.009112 4.748891 5.679453 6.002244 5.433258 48 H 2.665061 3.207687 3.966853 4.283288 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361001 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989125 4.939231 0.000000 35 H 2.822374 7.099864 4.712155 3.477652 0.000000 36 H 7.829594 8.735618 8.487383 5.170398 5.219459 37 H 9.082725 8.330949 9.187303 5.557952 6.815585 38 H 10.966897 9.052512 10.808164 6.942225 8.936791 39 H 9.373921 7.330100 9.424442 4.961404 8.060588 40 H 7.073563 6.440803 7.518544 2.702747 5.604249 41 H 3.371261 5.056075 4.098348 3.176404 4.531535 42 H 3.392062 7.725364 4.622342 6.934255 6.071686 43 H 2.137792 7.847880 3.938389 6.552723 4.573020 44 H 2.798014 5.163448 2.683092 3.642087 2.564055 45 H 4.096692 4.614386 3.792527 2.553047 3.056115 46 H 4.259934 7.311401 6.160073 2.614717 3.063811 47 H 4.433113 8.530625 6.745530 3.861261 2.517165 48 H 3.079325 7.764582 5.621797 3.716569 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726921 2.462430 0.000000 39 H 6.304290 4.964000 4.308053 0.000000 40 H 4.757453 4.302352 4.962821 2.477660 0.000000 41 H 8.185043 8.731390 9.990723 7.242120 5.376625 42 H 11.087235 12.184104 13.834461 11.493614 9.442176 43 H 9.715361 11.115015 13.068767 11.478058 9.187948 44 H 5.965132 7.011286 8.965120 8.253664 6.074907 45 H 4.771745 5.428786 7.244238 6.627709 4.575785 46 H 5.813794 6.860503 8.424264 6.308065 3.967225 47 H 5.432615 7.011648 8.900191 7.514952 5.116651 48 H 6.732037 8.111480 9.907128 8.017530 5.634203 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958046 4.510629 0.000000 45 H 4.539421 7.164355 6.068055 1.773115 0.000000 46 H 3.523767 6.454824 6.092445 4.758596 4.400916 47 H 4.916920 6.925442 6.014078 4.910573 4.845285 48 H 3.563209 5.188126 4.585723 4.419877 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431428082 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887341839 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000007 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3300. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3037 2934. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3300. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3093 1478. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 A.U. after 2 cycles NFock= 2 Conv=0.10D-07 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000130 -0.000003033 -0.000001895 2 9 -0.000000488 -0.000001627 -0.000001030 3 9 0.000002119 0.000002582 0.000001275 4 8 0.000000628 0.000000835 0.000000365 5 7 -0.000002231 0.000000728 0.000000633 6 7 -0.000002078 0.000001371 0.000001489 7 7 -0.000002978 0.000002018 0.000001863 8 7 0.000000464 -0.000000903 -0.000000733 9 7 0.000000181 0.000002031 0.000001310 10 6 -0.000002719 0.000002432 0.000001819 11 6 -0.000002200 0.000001281 0.000001091 12 6 -0.000001493 -0.000000452 -0.000000006 13 6 0.000000107 -0.000000188 -0.000000152 14 6 0.000000738 -0.000001310 -0.000000910 15 6 0.000002282 -0.000001195 -0.000001122 16 6 0.000000215 -0.000001581 -0.000001161 17 6 -0.000000344 -0.000002544 -0.000001617 18 6 -0.000000018 -0.000001392 -0.000000630 19 6 0.000000072 0.000001505 0.000000845 20 6 0.000000040 -0.000000622 -0.000000444 21 6 -0.000000646 -0.000001059 -0.000000514 22 6 -0.000000683 -0.000000328 -0.000000111 23 6 0.000000098 0.000000755 0.000000490 24 6 0.000000827 0.000001139 0.000000592 25 6 0.000000790 0.000000446 0.000000171 26 6 0.000000586 0.000000161 -0.000000027 27 6 0.000001135 0.000001218 0.000000624 28 6 0.000001484 0.000001518 0.000000762 29 6 0.000001122 0.000000812 0.000000294 30 6 0.000000399 -0.000000257 -0.000000212 31 6 0.000000085 -0.000000536 -0.000000334 32 1 -0.000003034 0.000003050 0.000002450 33 1 -0.000002309 0.000000638 0.000000849 34 1 0.000000583 0.000000456 0.000000193 35 1 0.000000365 -0.000002031 -0.000001313 36 1 -0.000000692 -0.000003120 -0.000001866 37 1 -0.000001297 -0.000001862 -0.000000952 38 1 -0.000001219 -0.000000635 -0.000000210 39 1 0.000001400 0.000002000 0.000001024 40 1 0.000001357 0.000000746 0.000000222 41 1 0.000001451 0.000001822 0.000000910 42 1 0.000001357 0.000001086 0.000000448 43 1 0.000000138 -0.000000866 -0.000000581 44 1 -0.000001831 -0.000001060 -0.000000318 45 1 -0.000001694 -0.000000621 -0.000000081 46 1 0.000002718 -0.000000452 -0.000000745 47 1 0.000002744 -0.000001956 -0.000001698 48 1 0.000002599 -0.000001000 -0.000001055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003120 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 0.000000230 RMS 0.000000045 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= 6.96D-11 DEPred=-4.11D-12 R=-1.69D+01 Trust test=-1.69D+01 RLast= 3.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-3.18623290D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278079D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001914 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 -0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 -0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 -0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 -0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 -0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89459 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 -0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 -0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 -0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 -0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 -0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 -0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59040 0.00000 0.00000 -0.00000 -0.00000 2.59040 D16 0.54157 -0.00000 0.00000 -0.00000 -0.00000 0.54157 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65841 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70724 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94594 -0.00000 0.00000 0.00000 0.00000 0.94595 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 0.00000 0.00000 0.00000 0.00000 1.00380 D38 3.11689 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86784 0.00000 0.00000 0.00000 0.00000 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 -0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00003 0.00003 2.85480 D74 -0.28467 0.00000 0.00000 0.00002 0.00002 -0.28465 D75 -0.29985 0.00000 0.00000 0.00003 0.00003 -0.29982 D76 2.84389 0.00000 0.00000 0.00003 0.00003 2.84392 D77 3.13309 -0.00000 0.00000 0.00000 0.00000 3.13309 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02811 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.865538D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995285 7.984991 6.707001 2 9 0 -2.013253 10.796962 2.824110 3 9 0 2.464998 9.474902 0.055335 4 8 0 1.049350 8.394184 4.508634 5 7 0 1.082634 11.161258 5.094710 6 7 0 2.109836 10.877149 5.921973 7 7 0 2.698299 12.493216 4.451678 8 7 0 -0.529510 7.361457 6.476909 9 7 0 3.814721 4.262540 11.911973 10 6 0 3.050889 11.702719 5.498295 11 6 0 1.451410 12.117203 4.223878 12 6 0 -0.144333 10.404385 5.144987 13 6 0 -0.083827 9.167762 4.205480 14 6 0 -1.387560 8.322388 4.373128 15 6 0 -1.376798 7.100109 3.447925 16 6 0 -1.519750 7.874610 5.800608 17 6 0 -2.201349 7.297032 8.062449 18 6 0 -0.888214 7.035640 7.764946 19 6 0 3.015738 4.734965 11.210636 20 6 0 0.111598 6.450096 8.664310 21 6 0 -0.089929 6.416663 10.052585 22 6 0 0.857124 5.851865 10.892020 23 6 0 2.034203 5.314805 10.349168 24 6 0 2.251433 5.349840 8.964348 25 6 0 1.294786 5.913953 8.134137 26 6 0 0.063573 9.644276 2.769433 27 6 0 1.204418 9.322823 2.034223 28 6 0 1.351654 9.799479 0.739530 29 6 0 0.395580 10.598718 0.128777 30 6 0 -0.747997 10.925733 0.851697 31 6 0 -0.893003 10.448037 2.145215 32 1 0 4.024836 11.739399 5.967456 33 1 0 0.788539 12.504020 3.463084 34 1 0 0.848974 7.941035 5.352920 35 1 0 -2.242249 8.957270 4.125860 36 1 0 -2.739495 7.104873 8.980148 37 1 0 -0.985617 6.851333 10.484964 38 1 0 0.697355 5.831357 11.965102 39 1 0 3.163196 4.933190 8.548636 40 1 0 1.454084 5.936164 7.061433 41 1 0 1.973101 8.705227 2.482053 42 1 0 0.544970 10.954412 -0.884950 43 1 0 -1.528243 11.547352 0.425293 44 1 0 -0.975340 11.056835 4.874958 45 1 0 -0.275445 10.079372 6.178280 46 1 0 -0.498782 6.482918 3.651682 47 1 0 -2.274109 6.495440 3.601931 48 1 0 -1.346565 7.413058 2.401012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893711 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621615 4.241520 4.796236 0.000000 5 N 5.414571 3.856535 5.490905 2.828655 0.000000 6 N 5.919722 5.157814 6.042340 3.047502 1.349157 7 N 7.604437 5.265452 5.337835 4.418635 2.190427 8 N 2.553779 5.229448 7.393939 2.726431 4.352927 9 N 9.344762 12.619557 13.021918 8.917802 10.076293 10 C 7.199910 5.798034 5.910351 3.991490 2.080886 11 C 6.558519 3.963115 5.038440 3.755477 1.344684 12 C 4.052318 3.005570 5.794576 2.422959 1.442510 13 C 4.016609 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900325 2.441730 3.831674 15 C 3.744875 3.802754 5.648779 2.947189 5.025300 16 C 1.735205 4.200384 7.172679 2.922230 4.251206 17 C 1.714895 6.302783 9.520073 4.939674 5.875735 18 C 2.541705 6.310714 8.753978 4.025341 5.294821 19 C 8.183996 11.505319 12.133056 7.885011 9.079575 20 C 3.979910 7.584073 9.423502 4.682788 5.989992 21 C 4.700392 8.668162 10.762225 5.995326 6.961796 22 C 6.075004 9.888590 11.538865 6.873715 7.864433 23 C 6.759514 10.151967 11.111030 6.675654 7.918069 24 C 6.290286 9.249930 9.819993 5.528691 7.079037 25 C 4.972989 7.936200 8.905997 4.399552 6.067728 26 C 5.254929 2.375896 3.627928 2.357817 2.957471 27 C 6.423562 3.626350 2.351210 2.647475 3.572290 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848730 3.620304 2.356024 4.946770 5.044699 30 C 6.926966 2.346885 3.614200 4.797122 4.627077 31 C 5.594289 1.355583 4.073177 3.684670 3.620960 32 H 7.995287 6.872215 6.520293 4.708730 3.122896 33 H 6.727700 3.342511 4.857863 4.248759 2.133473 34 H 4.076003 4.769019 5.747059 0.978935 3.238998 35 H 2.859139 2.265272 6.244621 3.361279 4.105007 36 H 2.450966 7.214967 10.599815 6.001009 6.794083 37 H 4.426845 8.678289 11.294557 6.499076 7.204717 38 H 6.776530 10.749993 12.579449 7.892458 8.703940 39 H 7.115617 9.692762 9.656645 5.724373 7.419378 40 H 4.911232 7.321522 7.913914 3.566856 5.595318 41 H 6.561539 4.514795 2.592937 2.248799 3.694726 42 H 8.887552 4.508484 2.599922 5.991654 6.007346 43 H 7.369021 2.559813 4.514188 5.767159 5.363693 44 H 4.107650 2.313174 6.129210 3.365007 2.072307 45 H 3.473256 3.845175 6.735419 2.717104 2.046700 46 H 4.221815 4.646447 5.538021 2.604615 5.144908 47 H 3.518567 4.379057 6.626815 3.933538 5.938517 48 H 4.646173 3.474807 4.927618 3.338426 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431048 6.391812 0.000000 9 N 9.085141 11.164516 7.616794 0.000000 10 C 1.321610 1.358164 5.711699 9.852663 0.000000 11 C 2.203357 1.322123 5.622927 11.242231 2.086688 12 C 2.430738 3.595059 3.343918 9.959341 3.466979 13 C 3.268105 4.342750 2.936114 9.932267 4.233654 14 C 4.599728 5.839197 2.466887 10.018996 5.691439 15 C 5.704696 6.833706 3.156096 10.326847 6.707641 16 C 4.712097 6.398677 1.304333 8.879888 5.969637 17 C 5.998765 8.002783 2.305024 7.760160 7.319219 18 C 5.209803 7.322974 1.376178 6.856057 6.514283 19 C 8.155797 10.294403 6.471121 1.163372 9.010087 20 C 5.577828 7.807469 2.454857 5.389419 6.800966 21 C 6.465048 8.721746 3.724423 4.831549 7.651711 22 C 7.178031 9.432681 4.867734 3.509079 8.254537 23 C 7.109532 9.314021 5.075017 2.592271 8.085176 24 C 6.310883 8.461188 4.238821 3.509214 7.280916 25 C 5.494659 7.669227 2.858273 4.832110 6.598589 26 C 3.955461 4.229443 4.394131 11.252565 4.539596 27 C 4.283726 4.257600 5.156638 11.401320 4.590551 28 C 5.347329 4.780138 6.511547 12.710149 5.399590 29 C 6.047918 5.251582 7.185710 13.808743 6.091076 30 C 5.820418 5.224349 6.662943 13.694753 6.051951 31 C 4.844077 4.732862 5.331292 12.482492 5.326505 32 H 2.100660 2.150703 6.337822 9.554311 1.081679 33 H 3.230893 2.150493 6.104617 12.184560 3.146807 34 H 3.245667 4.995457 1.870690 8.083821 4.361174 35 H 5.084544 6.084248 3.317759 10.924785 6.118691 36 H 6.862835 8.894430 3.349041 7.722189 8.172640 37 H 6.827145 9.044479 4.066050 5.637504 8.043395 38 H 7.998408 10.238929 5.828093 3.490270 9.046083 39 H 6.583280 8.611340 4.881046 3.490888 7.425882 40 H 5.112896 7.166158 2.511528 5.648129 6.184363 41 H 4.070502 4.330611 4.901801 10.585482 4.386833 42 H 6.984911 5.956874 8.262009 14.806541 6.898218 43 H 6.625578 5.913552 7.425715 14.613677 6.835784 44 H 3.262950 3.967112 4.052263 10.891589 4.125075 45 H 2.528182 4.201303 2.746050 9.134562 3.763261 46 H 5.591813 6.854561 2.958831 9.579603 6.576966 47 H 6.618228 7.837106 3.472623 10.541181 7.685542 48 H 6.028581 6.809857 4.157304 11.270449 6.879822 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325130 1.554211 0.000000 14 C 4.741587 2.544817 1.562845 0.000000 15 C 5.811376 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953197 2.505704 1.501892 2.481009 17 C 7.163192 4.732709 4.781186 3.914677 4.691747 18 C 6.620822 4.331973 4.226439 3.661898 4.345059 19 C 10.283936 8.883719 8.850379 8.888765 9.227565 20 C 7.323157 5.299767 5.225425 4.916014 5.463379 21 C 8.297331 6.323717 6.461983 6.129589 6.763479 22 C 9.169065 7.399780 7.522659 7.323800 7.871663 23 C 9.172319 7.598246 7.554882 7.514457 7.902492 24 C 8.301162 6.773156 6.532749 6.569445 6.830697 25 C 7.334504 5.583015 5.284146 5.209676 5.523124 26 C 3.186985 2.502848 1.520204 2.534761 3.001300 27 C 3.558673 3.558899 2.529422 3.631762 3.688046 28 C 4.185986 4.691689 3.804271 4.784154 4.697494 29 C 4.493376 5.048924 4.347065 5.135736 5.137931 30 C 4.198642 4.366756 3.844404 4.425712 4.665961 31 C 3.550103 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596353 7.553058 33 H 1.080664 2.847370 3.527434 4.801004 5.821612 34 H 4.367842 2.664205 1.921353 2.471337 3.047986 35 H 4.861882 2.744815 2.170122 1.093028 2.158158 36 H 8.081413 5.685957 5.839995 4.953252 5.697583 37 H 8.536374 6.468948 6.753591 6.299214 7.052292 38 H 10.000350 8.254392 8.482546 8.257734 8.857434 39 H 8.558258 7.242828 6.880245 7.044921 7.164100 40 H 6.801247 5.117881 4.578741 4.582138 4.735620 41 H 3.866225 3.802879 2.723067 3.875148 3.838116 42 H 5.317316 6.094080 5.431388 6.189476 6.109227 43 H 4.861308 5.049465 4.694528 5.099567 5.379332 44 H 2.727160 1.090495 2.193534 2.810509 4.225313 45 H 3.309754 1.091109 2.181671 2.753610 4.188534 46 H 5.989643 4.211117 2.772593 2.166578 1.092407 47 H 6.772779 4.711350 3.507551 2.172200 1.092936 48 H 5.768924 4.233533 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227405 1.371552 0.000000 19 C 7.726346 6.610088 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226048 0.000000 21 C 4.716916 3.032125 2.500736 3.716767 1.403224 22 C 5.971893 4.410129 3.771753 2.451243 2.424125 23 C 6.314474 5.205594 4.263801 1.428899 2.797149 24 C 5.532227 4.942899 3.760037 2.451131 2.424764 25 C 4.148631 3.760452 2.481929 3.717060 1.403020 26 C 3.850539 6.217350 5.715420 10.201495 6.704824 27 C 4.868683 7.214054 6.515482 10.418055 7.307863 28 C 6.128997 8.515352 7.874789 11.750002 8.692425 29 C 6.577152 8.977100 8.523775 12.808451 9.494579 30 C 5.864868 8.202112 7.933820 12.641160 9.044731 31 C 4.514115 6.830392 6.574637 11.406108 7.713064 32 H 6.760686 7.930258 7.035225 8.807458 7.110779 33 H 5.676589 7.563485 7.156864 11.195678 8.010056 34 H 2.411575 4.130467 3.107320 7.020441 3.705662 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611674 2.942315 37 H 4.824477 2.746858 2.727994 4.584370 2.163250 38 H 6.862319 5.077537 4.648186 2.673236 3.408985 39 H 6.175240 5.882387 4.631241 2.673440 3.409786 40 H 3.767087 4.026932 2.681444 4.593204 2.153046 41 H 4.889044 7.109843 6.235672 9.645633 6.838941 42 H 7.644929 10.048614 9.603723 13.823510 10.567168 43 H 6.510232 8.766096 8.639195 13.541787 9.826113 44 H 3.358537 5.079302 4.952740 9.799773 6.063223 45 H 2.559669 3.873062 3.486732 8.044822 4.416083 46 H 2.756278 4.797539 4.168465 8.517334 5.049760 47 H 2.702841 4.532556 4.420771 9.432610 5.596547 48 H 3.435153 5.726778 5.396695 10.188785 6.502495 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967769 8.999362 8.948747 7.848941 6.649153 27 C 8.626426 9.519912 9.267743 8.056517 6.988384 28 C 10.012722 10.904187 10.626539 9.394495 8.353488 29 C 10.779947 11.772555 11.621584 10.443287 9.318872 30 C 10.267478 11.363479 11.376516 10.290883 9.073303 31 C 8.911981 10.034657 10.110561 9.076325 7.823779 32 H 7.870901 8.303541 8.027293 7.276866 6.788483 33 H 9.013831 9.972210 10.032679 9.142553 8.093454 34 H 5.029125 5.919994 5.767525 4.660858 3.470299 35 H 6.798031 8.064154 8.383624 7.524473 6.151314 36 H 2.940060 4.261567 5.278896 5.290534 4.290623 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413705 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173529 8.950678 8.566808 7.304536 6.340140 42 H 11.858496 12.838631 12.658135 11.460014 10.359169 43 H 11.003520 12.152404 12.248222 11.207612 9.956452 44 H 7.008778 8.164232 8.485001 7.726900 6.498073 45 H 5.334800 6.432252 6.740317 6.042827 4.862274 46 H 6.414289 7.393187 7.255123 6.088676 4.861379 47 H 6.810857 7.960164 8.092012 7.109743 5.797933 48 H 7.817832 8.910151 8.888500 7.764010 6.487894 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391877 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505315 5.409706 6.183882 6.968703 7.043648 33 H 3.030655 3.512067 3.879354 3.860336 3.416325 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762007 4.048220 5.009260 5.062526 4.102168 36 H 7.271777 8.289730 9.586772 10.019103 9.199824 37 H 8.272287 9.073011 10.446429 11.099604 10.462171 38 H 9.974986 10.538966 11.924243 12.763910 12.310544 39 H 8.074724 8.095879 9.377878 10.519122 10.509561 40 H 5.839938 6.066682 7.409599 8.421494 8.264732 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165302 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740055 3.978432 4.908932 4.961404 4.031811 45 H 3.453184 4.464926 5.683819 6.108722 5.414067 46 H 3.329984 3.685394 4.785847 5.490952 5.257436 47 H 4.009112 4.748890 5.679452 6.002244 5.433259 48 H 2.665062 3.207686 3.966852 4.283287 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.360997 0.000000 33 H 2.965034 4.162949 0.000000 34 H 4.428195 4.989120 4.939227 0.000000 35 H 2.822376 7.099864 4.712153 3.477652 0.000000 36 H 7.829597 8.735635 8.487392 5.170402 5.219458 37 H 9.082745 8.331009 9.187345 5.557972 6.815592 38 H 10.966912 9.052560 10.808194 6.942239 8.936795 39 H 9.373905 7.330034 9.424400 4.961387 8.060583 40 H 7.073544 6.440737 7.518498 2.702718 5.604243 41 H 3.371261 5.056070 4.098346 3.176402 4.531534 42 H 3.392062 7.725357 4.622339 6.934254 6.071687 43 H 2.137792 7.847875 3.938384 6.552724 4.573021 44 H 2.798019 5.163449 2.683096 3.642085 2.564055 45 H 4.096694 4.614386 3.792529 2.553041 3.056118 46 H 4.259933 7.311397 6.160069 2.614720 3.063811 47 H 4.433114 8.530623 6.745527 3.861263 2.517166 48 H 3.079326 7.764579 5.621793 3.716572 2.482325 36 37 38 39 40 36 H 0.000000 37 H 2.324831 0.000000 38 H 4.726915 2.462428 0.000000 39 H 6.304298 4.963999 4.308053 0.000000 40 H 4.757462 4.302352 4.962821 2.477659 0.000000 41 H 8.185043 8.731410 9.990740 7.242101 5.376599 42 H 11.087237 12.184125 13.834477 11.493597 9.442156 43 H 9.715364 11.115035 13.068782 11.478041 9.187930 44 H 5.965135 7.011314 8.965137 8.253631 6.074871 45 H 4.771756 5.428821 7.244258 6.627671 4.575740 46 H 5.813791 6.860501 8.424264 6.308082 3.967245 47 H 5.432606 7.011634 8.900182 7.514972 5.116676 48 H 6.732032 8.111479 9.907129 8.017542 5.634215 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466471 5.958052 4.510635 0.000000 45 H 4.539419 7.164356 6.068058 1.773115 0.000000 46 H 3.523762 6.454821 6.092444 4.758596 4.400915 47 H 4.916918 6.925442 6.014080 4.910573 4.845286 48 H 3.563208 5.188125 4.585723 4.419878 4.745975 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661748 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431439587 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887353322 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000014 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1358 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1504. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2390 71. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000279 -0.000003025 -0.000001878 2 9 -0.000000568 -0.000001624 -0.000000851 3 9 0.000002055 0.000002604 0.000001319 4 8 0.000000611 0.000000653 0.000000317 5 7 -0.000001913 0.000000536 0.000000898 6 7 -0.000002459 0.000001577 0.000001066 7 7 -0.000002661 0.000002280 0.000001878 8 7 0.000000494 -0.000000876 -0.000000510 9 7 0.000000092 0.000002088 0.000001213 10 6 -0.000002725 0.000002218 0.000001975 11 6 -0.000002556 0.000001030 0.000001203 12 6 -0.000001397 -0.000000300 0.000000051 13 6 0.000000215 -0.000000123 -0.000000095 14 6 0.000000749 -0.000001364 -0.000000988 15 6 0.000002346 -0.000001147 -0.000001125 16 6 0.000000472 -0.000001653 -0.000000975 17 6 -0.000000437 -0.000002505 -0.000001473 18 6 0.000000045 -0.000001322 -0.000001216 19 6 0.000000167 0.000001438 0.000000965 20 6 0.000000060 -0.000000693 -0.000000355 21 6 -0.000000745 -0.000000959 -0.000000515 22 6 -0.000000541 -0.000000374 -0.000000101 23 6 0.000000072 0.000000768 0.000000425 24 6 0.000000801 0.000001131 0.000000634 25 6 0.000000819 0.000000401 0.000000105 26 6 0.000000373 0.000000159 0.000000095 27 6 0.000001219 0.000001253 0.000000516 28 6 0.000001488 0.000001553 0.000000668 29 6 0.000001055 0.000000814 0.000000399 30 6 0.000000521 -0.000000286 -0.000000316 31 6 0.000000241 -0.000000612 -0.000000447 32 1 -0.000003000 0.000003103 0.000002456 33 1 -0.000002365 0.000000695 0.000000736 34 1 0.000000515 0.000000447 0.000000234 35 1 0.000000327 -0.000001984 -0.000001354 36 1 -0.000000674 -0.000003135 -0.000001853 37 1 -0.000001291 -0.000001810 -0.000000960 38 1 -0.000001221 -0.000000599 -0.000000163 39 1 0.000001383 0.000001954 0.000001012 40 1 0.000001314 0.000000719 0.000000249 41 1 0.000001466 0.000001813 0.000000920 42 1 0.000001351 0.000001075 0.000000481 43 1 0.000000152 -0.000000884 -0.000000571 44 1 -0.000001849 -0.000000998 -0.000000406 45 1 -0.000001744 -0.000000611 -0.000000139 46 1 0.000002707 -0.000000457 -0.000000739 47 1 0.000002714 -0.000001972 -0.000001701 48 1 0.000002600 -0.000000996 -0.000001083 ------------------------------------------------------------------- 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 0.000000250 RMS 0.000000048 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= -6.82D-12 DEPred=-8.87D-12 R= 7.69D-01 Trust test= 7.69D-01 RLast= 5.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-3.31526707D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278073D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 -0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 -0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59040 D16 0.54157 0.00000 0.00000 0.00000 0.00000 0.54157 D17 1.48099 0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65841 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70724 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94595 0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 -0.00000 -0.00000 -1.10195 D33 3.06661 0.00000 0.00000 -0.00000 -0.00000 3.06660 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09438 D35 1.01872 -0.00000 0.00000 -0.00001 -0.00001 1.01872 D36 -1.11841 0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00380 -0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00001 -0.00001 3.11688 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14163 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33833 D64 -0.80525 -0.00000 0.00000 -0.00000 -0.00000 -0.80525 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81010 D66 1.32951 -0.00000 0.00000 -0.00000 -0.00000 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27574 D68 -2.86784 -0.00000 0.00000 -0.00000 -0.00000 -2.86784 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85480 -0.00000 0.00000 -0.00003 -0.00003 2.85477 D74 -0.28465 -0.00000 0.00000 -0.00003 -0.00003 -0.28468 D75 -0.29982 -0.00000 0.00000 -0.00003 -0.00003 -0.29985 D76 2.84392 -0.00000 0.00000 -0.00003 -0.00003 2.84389 D77 3.13309 0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02811 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.422007D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995283 7.984993 6.707000 2 9 0 -2.013256 10.796953 2.824106 3 9 0 2.465006 9.474911 0.055339 4 8 0 1.049350 8.394186 4.508636 5 7 0 1.082627 11.161260 5.094714 6 7 0 2.109825 10.877152 5.921981 7 7 0 2.698290 12.493225 4.451694 8 7 0 -0.529508 7.361454 6.476906 9 7 0 3.814721 4.262531 11.911967 10 6 0 3.050878 11.702728 5.498310 11 6 0 1.451404 12.117208 4.223886 12 6 0 -0.144340 10.404385 5.144985 13 6 0 -0.083827 9.167762 4.205479 14 6 0 -1.387559 8.322384 4.373126 15 6 0 -1.376791 7.100105 3.447923 16 6 0 -1.519749 7.874607 5.800606 17 6 0 -2.201345 7.297037 8.062449 18 6 0 -0.888212 7.035641 7.764944 19 6 0 3.015737 4.734958 11.210631 20 6 0 0.111600 6.450096 8.664308 21 6 0 -0.089911 6.416695 10.052585 22 6 0 0.857142 5.851895 10.892021 23 6 0 2.034203 5.314800 10.349164 24 6 0 2.251417 5.349804 8.964341 25 6 0 1.294771 5.913920 8.134130 26 6 0 0.063574 9.644275 2.769433 27 6 0 1.204422 9.322828 2.034225 28 6 0 1.351659 9.799484 0.739532 29 6 0 0.395583 10.598719 0.128777 30 6 0 -0.747997 10.925730 0.851695 31 6 0 -0.893004 10.448033 2.145213 32 1 0 4.024822 11.739410 5.967476 33 1 0 0.788535 12.504025 3.463089 34 1 0 0.848973 7.941035 5.352921 35 1 0 -2.242248 8.957264 4.125856 36 1 0 -2.739489 7.104878 8.980150 37 1 0 -0.985584 6.851393 10.484966 38 1 0 0.697386 5.831412 11.965105 39 1 0 3.163167 4.933127 8.548625 40 1 0 1.454056 5.936107 7.061424 41 1 0 1.973107 8.705235 2.482056 42 1 0 0.544974 10.954413 -0.884950 43 1 0 -1.528244 11.547345 0.425289 44 1 0 -0.975345 11.056835 4.874949 45 1 0 -0.275457 10.079374 6.178277 46 1 0 -0.498776 6.482914 3.651683 47 1 0 -2.274102 6.495434 3.601926 48 1 0 -1.346556 7.413054 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893706 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621612 4.241520 4.796238 0.000000 5 N 5.414563 3.856537 5.490905 2.828656 0.000000 6 N 5.919710 5.157815 6.042344 3.047503 1.349156 7 N 7.604428 5.265458 5.337844 4.418639 2.190427 8 N 2.553779 5.229447 7.393939 2.726429 4.352926 9 N 9.344760 12.619556 13.021914 8.917800 10.076296 10 C 7.199898 5.798038 5.910359 3.991493 2.080886 11 C 6.558512 3.963121 5.038443 3.755479 1.344683 12 C 4.052311 3.005568 5.794575 2.422961 1.442510 13 C 4.016606 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900326 2.441730 3.831674 15 C 3.744880 3.802752 5.648782 2.947189 5.025300 16 C 1.735204 4.200382 7.172680 2.922229 4.251204 17 C 1.714895 6.302780 9.520072 4.939671 5.875725 18 C 2.541705 6.310711 8.753977 4.025337 5.294816 19 C 8.183995 11.505319 12.133054 7.885009 9.079577 20 C 3.979910 7.584071 9.423501 4.682785 5.989989 21 C 4.700392 8.668151 10.762212 5.995312 6.961770 22 C 6.075005 9.888581 11.538853 6.873703 7.864412 23 C 6.759513 10.151966 11.111027 6.675651 7.918070 24 C 6.290284 9.249938 9.820002 5.528701 7.079061 25 C 4.972987 7.936209 8.906007 4.399563 6.067754 26 C 5.254927 2.375896 3.627928 2.357818 2.957473 27 C 6.423562 3.626350 2.351210 2.647476 3.572290 28 C 7.602562 4.082040 1.346480 4.033906 4.571041 29 C 7.848729 3.620304 2.356024 4.946770 5.044701 30 C 6.926964 2.346885 3.614200 4.797123 4.627080 31 C 5.594287 1.355584 4.073177 3.684670 3.620962 32 H 7.995274 6.872219 6.520302 4.708733 3.122896 33 H 6.727695 3.342518 4.857864 4.248761 2.133473 34 H 4.075999 4.769018 5.747060 0.978935 3.238999 35 H 2.859139 2.265270 6.244622 3.361279 4.105007 36 H 2.450968 7.214964 10.599814 6.001005 6.794072 37 H 4.426846 8.678268 11.294536 6.499053 7.204671 38 H 6.776532 10.749979 12.579431 7.892441 8.703905 39 H 7.115615 9.692777 9.656663 5.724392 7.419420 40 H 4.911228 7.321540 7.913935 3.566885 5.595367 41 H 6.561539 4.514795 2.592937 2.248800 3.694725 42 H 8.887552 4.508484 2.599922 5.991654 6.007348 43 H 7.369019 2.559814 4.514188 5.767159 5.363696 44 H 4.107647 2.313170 6.129203 3.365008 2.072306 45 H 3.473244 3.845170 6.735420 2.717108 2.046700 46 H 4.221818 4.646447 5.538027 2.604615 5.144909 47 H 3.518575 4.379054 6.626817 3.933537 5.938517 48 H 4.646178 3.474806 4.927619 3.338424 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431045 6.391811 0.000000 9 N 9.085143 11.164516 7.616793 0.000000 10 C 1.321610 1.358164 5.711696 9.852663 0.000000 11 C 2.203357 1.322123 5.622927 11.242233 2.086688 12 C 2.430738 3.595059 3.343920 9.959346 3.466979 13 C 3.268104 4.342753 2.936113 9.932267 4.233656 14 C 4.599727 5.839200 2.466886 10.018994 5.691440 15 C 5.704695 6.833710 3.156094 10.326841 6.707643 16 C 4.712093 6.398676 1.304333 8.879887 5.969633 17 C 5.998751 8.002771 2.305024 7.760158 7.319205 18 C 5.209794 7.322967 1.376178 6.856056 6.514273 19 C 8.155798 10.294402 6.471120 1.163372 9.010086 20 C 5.577821 7.807464 2.454856 5.389419 6.800958 21 C 6.465015 8.721713 3.724419 4.831549 7.651674 22 C 7.178003 9.432651 4.867731 3.509079 8.254504 23 C 7.109531 9.314019 5.075016 2.592271 8.085173 24 C 6.310910 8.461214 4.238822 3.509214 7.280944 25 C 5.494688 7.669254 2.858276 4.832110 6.598617 26 C 3.955463 4.229450 4.394130 11.252564 4.539601 27 C 4.283728 4.257607 5.156638 11.401317 4.590556 28 C 5.347332 4.780147 6.511547 12.710147 5.399597 29 C 6.047922 5.251592 7.185709 13.808741 6.091084 30 C 5.820421 5.224359 6.662942 13.694752 6.051959 31 C 4.844079 4.732870 5.331291 12.482491 5.326511 32 H 2.100660 2.150703 6.337818 9.554309 1.081679 33 H 3.230893 2.150493 6.104618 12.184562 3.146808 34 H 3.245668 4.995460 1.870687 8.083819 4.361175 35 H 5.084543 6.084251 3.317759 10.924784 6.118692 36 H 6.862820 8.894416 3.349041 7.722186 8.172624 37 H 6.827088 9.044423 4.066044 5.637505 8.043334 38 H 7.998364 10.238883 5.828089 3.490270 9.046033 39 H 6.583329 8.611390 4.881049 3.490887 7.425936 40 H 5.112953 7.166213 2.511533 5.648129 6.184422 41 H 4.070504 4.330616 4.901801 10.585479 4.386837 42 H 6.984914 5.956885 8.262009 14.806539 6.898227 43 H 6.625581 5.913562 7.425713 14.613677 6.835791 44 H 3.262949 3.967110 4.052268 10.891598 4.125073 45 H 2.528183 4.201303 2.746053 9.134572 3.763262 46 H 5.591813 6.854567 2.958827 9.579595 6.576969 47 H 6.618227 7.837110 3.472622 10.541176 7.685544 48 H 6.028581 6.809862 4.157301 11.270442 6.879825 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325133 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811380 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953196 2.505704 1.501892 2.481009 17 C 7.163183 4.732704 4.781183 3.914677 4.691750 18 C 6.620817 4.331971 4.226437 3.661897 4.345059 19 C 10.283937 8.883724 8.850379 8.888763 9.227559 20 C 7.323154 5.299768 5.225424 4.916013 5.463377 21 C 8.297303 6.323700 6.461970 6.129584 6.763481 22 C 9.169041 7.399767 7.522648 7.323796 7.871662 23 C 9.172319 7.598250 7.554881 7.514455 7.902488 24 C 8.301186 6.773177 6.532759 6.569447 6.830689 25 C 7.334530 5.583037 5.284157 5.209678 5.523116 26 C 3.186990 2.502847 1.520204 2.534761 3.001301 27 C 3.558676 3.558897 2.529422 3.631764 3.688049 28 C 4.185991 4.691687 3.804271 4.784155 4.697497 29 C 4.493382 5.048923 4.347064 5.135736 5.137932 30 C 4.198649 4.366754 3.844404 4.425712 4.665961 31 C 3.550109 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596354 7.553061 33 H 1.080664 2.847370 3.527437 4.801007 5.821617 34 H 4.367844 2.664208 1.921353 2.471336 3.047984 35 H 4.861885 2.744815 2.170122 1.093028 2.158158 36 H 8.081403 5.685951 5.839992 4.953252 5.697587 37 H 8.536325 6.468914 6.753569 6.299206 7.052295 38 H 10.000312 8.254370 8.482530 8.257729 8.857436 39 H 8.558301 7.242861 6.880263 7.044924 7.164089 40 H 6.801297 5.117921 4.578766 4.582143 4.735607 41 H 3.866227 3.802878 2.723067 3.875150 3.838119 42 H 5.317322 6.094078 5.431388 6.189476 6.109228 43 H 4.861315 5.049463 4.694528 5.099566 5.379331 44 H 2.727157 1.090495 2.193534 2.810510 4.225313 45 H 3.309753 1.091109 2.181672 2.753608 4.188533 46 H 5.989648 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716914 3.032128 2.500736 3.716767 1.403224 22 C 5.971891 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942896 3.760036 2.451130 2.424764 25 C 4.148632 3.760449 2.481929 3.717060 1.403020 26 C 3.850539 6.217348 5.715418 10.201494 6.704822 27 C 4.868683 7.214053 6.515480 10.418053 7.307862 28 C 6.128997 8.515351 7.874787 11.750000 8.692423 29 C 6.577152 8.977098 8.523773 12.808450 9.494577 30 C 5.864868 8.202110 7.933818 12.641159 9.044729 31 C 4.514114 6.830389 6.574635 11.406107 7.713062 32 H 6.760681 7.930242 7.035214 8.807455 7.110770 33 H 5.676589 7.563479 7.156861 11.195679 8.010055 34 H 2.411572 4.130463 3.107315 7.020439 3.705658 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824472 2.746864 2.727993 4.584371 2.163250 38 H 6.862316 5.077540 4.648186 2.673236 3.408985 39 H 6.175242 5.882382 4.631241 2.673440 3.409785 40 H 3.767089 4.026926 2.681442 4.593204 2.153046 41 H 4.889045 7.109842 6.235671 9.645631 6.838939 42 H 7.644929 10.048613 9.603721 13.823508 10.567166 43 H 6.510231 8.766094 8.639193 13.541786 9.826111 44 H 3.358539 5.079302 4.952743 9.799782 6.063228 45 H 2.559666 3.873054 3.486730 8.044832 4.416086 46 H 2.756277 4.797540 4.168463 8.517326 5.049756 47 H 2.702843 4.532563 4.420773 9.432606 5.596547 48 H 3.435154 5.726781 5.396694 10.188779 6.502492 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967757 8.999352 8.948746 7.848951 6.649163 27 C 8.626413 9.519901 9.267741 8.056526 6.988394 28 C 10.012709 10.904175 10.626536 9.394504 8.353498 29 C 10.779935 11.772543 11.621582 10.443295 9.318881 30 C 10.267466 11.363468 11.376514 10.290892 9.073312 31 C 8.911969 10.034647 10.110560 9.076333 7.823788 32 H 7.870860 8.303503 8.027288 7.276897 6.788512 33 H 9.013807 9.972190 10.032680 9.142575 8.093478 34 H 5.029112 5.919983 5.767523 4.660867 3.470311 35 H 6.798027 8.064151 8.383623 7.524476 6.151318 36 H 2.940065 4.261569 5.278893 5.290528 4.290616 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173516 8.950666 8.566805 7.304545 6.340151 42 H 11.858484 12.838620 12.658133 11.460022 10.359178 43 H 11.003509 12.152394 12.248221 11.207620 9.956461 44 H 7.008767 8.164224 8.485008 7.726922 6.498097 45 H 5.334783 6.432242 6.740325 6.042853 4.862302 46 H 6.414289 7.393185 7.255116 6.088664 4.861367 47 H 6.810866 7.960170 8.092008 7.109732 5.797921 48 H 7.817832 8.910149 8.888495 7.764001 6.487886 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505321 5.409713 6.183892 6.968713 7.043656 33 H 3.030659 3.512069 3.879357 3.860341 3.416332 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009260 5.062525 4.102167 36 H 7.271775 8.289729 9.586771 10.019101 9.199822 37 H 8.272266 9.072990 10.446408 11.099582 10.462150 38 H 9.974970 10.538949 11.924225 12.763892 12.310527 39 H 8.074742 8.095898 9.377896 10.519139 10.509578 40 H 5.839960 6.066706 7.409621 8.421514 8.264751 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961397 4.031805 45 H 3.453183 4.464927 5.683819 6.108720 5.414064 46 H 3.329986 3.685398 4.785851 5.490956 5.257438 47 H 4.009112 4.748892 5.679453 6.002244 5.433258 48 H 2.665061 3.207687 3.966853 4.283288 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361003 0.000000 33 H 2.965041 4.162949 0.000000 34 H 4.428195 4.989122 4.939230 0.000000 35 H 2.822375 7.099864 4.712157 3.477652 0.000000 36 H 7.829595 8.735616 8.487385 5.170398 5.219459 37 H 9.082724 8.330942 9.187302 5.557950 6.815584 38 H 10.966896 9.052503 10.808161 6.942223 8.936791 39 H 9.373921 7.330093 9.424439 4.961404 8.060588 40 H 7.073563 6.440798 7.518542 2.702748 5.604249 41 H 3.371261 5.056076 4.098346 3.176403 4.531535 42 H 3.392062 7.725367 4.622343 6.934255 6.071687 43 H 2.137792 7.847883 3.938391 6.552723 4.573020 44 H 2.798013 5.163448 2.683092 3.642088 2.564056 45 H 4.096691 4.614386 3.792527 2.553047 3.056114 46 H 4.259934 7.311401 6.160074 2.614718 3.063811 47 H 4.433112 8.530625 6.745531 3.861262 2.517165 48 H 3.079325 7.764582 5.621798 3.716569 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726921 2.462430 0.000000 39 H 6.304289 4.964000 4.308053 0.000000 40 H 4.757452 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731389 9.990722 7.242120 5.376624 42 H 11.087236 12.184103 13.834459 11.493614 9.442175 43 H 9.715362 11.115014 13.068767 11.478057 9.187948 44 H 5.965135 7.011287 8.965120 8.253664 6.074908 45 H 4.771746 5.428785 7.244237 6.627710 4.575786 46 H 5.813793 6.860504 8.424264 6.308066 3.967226 47 H 5.432614 7.011649 8.900192 7.514954 5.116652 48 H 6.732036 8.111480 9.907128 8.017531 5.634204 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958044 4.510628 0.000000 45 H 4.539422 7.164354 6.068054 1.773115 0.000000 46 H 3.523768 6.454824 6.092445 4.758597 4.400916 47 H 4.916921 6.925441 6.014078 4.910573 4.845285 48 H 3.563209 5.188125 4.585722 4.419877 4.745973 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431676048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887589838 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000017 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2768 367. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000249 -0.000003002 -0.000001863 2 9 -0.000000536 -0.000001610 -0.000000995 3 9 0.000002136 0.000002577 0.000001274 4 8 0.000000604 0.000000843 0.000000400 5 7 -0.000002007 0.000000679 0.000000839 6 7 -0.000002300 0.000001424 0.000001270 7 7 -0.000002788 0.000002168 0.000001804 8 7 0.000000336 -0.000000915 -0.000000628 9 7 0.000000142 0.000002052 0.000001278 10 6 -0.000002747 0.000002332 0.000001948 11 6 -0.000002491 0.000001087 0.000001103 12 6 -0.000001364 -0.000000320 0.000000002 13 6 0.000000067 -0.000000207 -0.000000159 14 6 0.000000759 -0.000001264 -0.000000991 15 6 0.000002268 -0.000001190 -0.000001128 16 6 0.000000424 -0.000001654 -0.000001132 17 6 -0.000000285 -0.000002580 -0.000001557 18 6 0.000000074 -0.000001360 -0.000000779 19 6 0.000000293 0.000001377 0.000001041 20 6 0.000000014 -0.000000621 -0.000000440 21 6 -0.000000677 -0.000001029 -0.000000602 22 6 -0.000000837 -0.000000259 -0.000000050 23 6 0.000000075 0.000000767 0.000000427 24 6 0.000000830 0.000001156 0.000000437 25 6 0.000000695 0.000000494 0.000000157 26 6 0.000000567 0.000000146 -0.000000015 27 6 0.000001130 0.000001212 0.000000627 28 6 0.000001450 0.000001539 0.000000744 29 6 0.000001135 0.000000807 0.000000305 30 6 0.000000387 -0.000000255 -0.000000192 31 6 0.000000174 -0.000000573 -0.000000423 32 1 -0.000003011 0.000003065 0.000002442 33 1 -0.000002292 0.000000678 0.000000825 34 1 0.000000589 0.000000451 0.000000170 35 1 0.000000360 -0.000002030 -0.000001312 36 1 -0.000000707 -0.000003116 -0.000001871 37 1 -0.000001277 -0.000001878 -0.000000943 38 1 -0.000001212 -0.000000642 -0.000000170 39 1 0.000001431 0.000001981 0.000001026 40 1 0.000001368 0.000000738 0.000000253 41 1 0.000001448 0.000001823 0.000000909 42 1 0.000001358 0.000001086 0.000000447 43 1 0.000000134 -0.000000866 -0.000000576 44 1 -0.000001843 -0.000001088 -0.000000298 45 1 -0.000001701 -0.000000617 -0.000000112 46 1 0.000002730 -0.000000453 -0.000000740 47 1 0.000002744 -0.000001955 -0.000001695 48 1 0.000002600 -0.000000999 -0.000001056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003116 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 0.000000229 RMS 0.000000043 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= -2.14D-11 DEPred=-9.42D-12 R= 2.27D+00 Trust test= 2.27D+00 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-3.14456933D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278079D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 -0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 -0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 -0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 -0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89459 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 -0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 -0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59040 0.00000 0.00000 -0.00000 -0.00000 2.59040 D16 0.54157 -0.00000 0.00000 -0.00000 -0.00000 0.54157 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65841 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70724 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94594 -0.00000 0.00000 0.00000 0.00000 0.94594 D31 3.06815 -0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10195 0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06660 -0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09438 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11688 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33833 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80525 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81010 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27574 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86784 0.00000 0.00000 0.00000 0.00000 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 -0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00003 0.00003 2.85480 D74 -0.28468 0.00000 0.00000 0.00003 0.00003 -0.28465 D75 -0.29985 0.00000 0.00000 0.00003 0.00003 -0.29982 D76 2.84389 0.00000 0.00000 0.00003 0.00003 2.84392 D77 3.13309 -0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02811 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 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=-9.026209D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995286 7.984989 6.707000 2 9 0 -2.013254 10.796962 2.824109 3 9 0 2.464997 9.474902 0.055334 4 8 0 1.049348 8.394184 4.508633 5 7 0 1.082635 11.161256 5.094712 6 7 0 2.109834 10.877145 5.921977 7 7 0 2.698303 12.493211 4.451684 8 7 0 -0.529510 7.361457 6.476908 9 7 0 3.814724 4.262545 11.911973 10 6 0 3.050890 11.702714 5.498301 11 6 0 1.451414 12.117200 4.223881 12 6 0 -0.144334 10.404385 5.144987 13 6 0 -0.083828 9.167763 4.205479 14 6 0 -1.387561 8.322388 4.373128 15 6 0 -1.376799 7.100110 3.447924 16 6 0 -1.519751 7.874610 5.800608 17 6 0 -2.201349 7.297031 8.062448 18 6 0 -0.888214 7.035640 7.764945 19 6 0 3.015740 4.734969 11.210636 20 6 0 0.111598 6.450097 8.664309 21 6 0 -0.089928 6.416664 10.052584 22 6 0 0.857125 5.851868 10.892020 23 6 0 2.034204 5.314808 10.349167 24 6 0 2.251435 5.349842 8.964348 25 6 0 1.294786 5.913955 8.134136 26 6 0 0.063572 9.644276 2.769432 27 6 0 1.204417 9.322823 2.034222 28 6 0 1.351653 9.799479 0.739529 29 6 0 0.395579 10.598718 0.128776 30 6 0 -0.747998 10.925734 0.851696 31 6 0 -0.893004 10.448038 2.145214 32 1 0 4.024836 11.739392 5.967464 33 1 0 0.788545 12.504019 3.463085 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957270 4.125860 36 1 0 -2.739495 7.104870 8.980147 37 1 0 -0.985616 6.851334 10.484963 38 1 0 0.697356 5.831360 11.965102 39 1 0 3.163198 4.933193 8.548635 40 1 0 1.454085 5.936165 7.061433 41 1 0 1.973100 8.705227 2.482052 42 1 0 0.544969 10.954412 -0.884951 43 1 0 -1.528244 11.547352 0.425292 44 1 0 -0.975340 11.056837 4.874956 45 1 0 -0.275448 10.079372 6.178279 46 1 0 -0.498784 6.482918 3.651680 47 1 0 -2.274110 6.495440 3.601930 48 1 0 -1.346567 7.413060 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893712 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621615 4.241520 4.796236 0.000000 5 N 5.414572 3.856537 5.490906 2.828654 0.000000 6 N 5.919719 5.157816 6.042344 3.047501 1.349157 7 N 7.604438 5.265457 5.337839 4.418633 2.190427 8 N 2.553779 5.229448 7.393939 2.726431 4.352924 9 N 9.344762 12.619556 13.021917 8.917802 10.076288 10 C 7.199908 5.798038 5.910357 3.991488 2.080886 11 C 6.558520 3.963120 5.038440 3.755474 1.344683 12 C 4.052320 3.005570 5.794576 2.422959 1.442510 13 C 4.016609 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900325 2.441730 3.831674 15 C 3.744875 3.802754 5.648779 2.947189 5.025300 16 C 1.735205 4.200385 7.172679 2.922230 4.251205 17 C 1.714895 6.302784 9.520073 4.939674 5.875733 18 C 2.541705 6.310715 8.753978 4.025340 5.294818 19 C 8.183997 11.505319 12.133056 7.885011 9.079569 20 C 3.979910 7.584073 9.423502 4.682787 5.989988 21 C 4.700391 8.668162 10.762224 5.995325 6.961792 22 C 6.075004 9.888590 11.538864 6.873715 7.864428 23 C 6.759514 10.151967 11.111029 6.675653 7.918064 24 C 6.290286 9.249930 9.819992 5.528691 7.079033 25 C 4.972990 7.936200 8.905997 4.399551 6.067724 26 C 5.254930 2.375896 3.627928 2.357817 2.957473 27 C 6.423563 3.626350 2.351210 2.647475 3.572291 28 C 7.602563 4.082040 1.346480 4.033905 4.571042 29 C 7.848731 3.620304 2.356024 4.946770 5.044702 30 C 6.926967 2.346885 3.614200 4.797122 4.627081 31 C 5.594290 1.355584 4.073177 3.684670 3.620962 32 H 7.995284 6.872218 6.520299 4.708729 3.122896 33 H 6.727704 3.342516 4.857861 4.248756 2.133473 34 H 4.076003 4.769019 5.747059 0.978935 3.238995 35 H 2.859139 2.265272 6.244622 3.361279 4.105007 36 H 2.450966 7.214968 10.599815 6.001008 6.794082 37 H 4.426844 8.678289 11.294556 6.499076 7.204713 38 H 6.776530 10.749993 12.579448 7.892458 8.703935 39 H 7.115617 9.692762 9.656644 5.724373 7.419373 40 H 4.911233 7.321523 7.913913 3.566855 5.595314 41 H 6.561539 4.514795 2.592937 2.248799 3.694726 42 H 8.887553 4.508484 2.599922 5.991654 6.007349 43 H 7.369023 2.559813 4.514188 5.767159 5.363697 44 H 4.107654 2.313174 6.129208 3.365007 2.072307 45 H 3.473256 3.845174 6.735420 2.717105 2.046700 46 H 4.221814 4.646447 5.538021 2.604615 5.144908 47 H 3.518566 4.379057 6.626815 3.933538 5.938516 48 H 4.646172 3.474806 4.927618 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431043 6.391808 0.000000 9 N 9.085133 11.164505 7.616794 0.000000 10 C 1.321610 1.358164 5.711694 9.852652 0.000000 11 C 2.203357 1.322123 5.622925 11.242224 2.086688 12 C 2.430738 3.595059 3.343918 9.959340 3.466979 13 C 3.268104 4.342750 2.936113 9.932267 4.233654 14 C 4.599727 5.839197 2.466887 10.018996 5.691438 15 C 5.704695 6.833706 3.156096 10.326849 6.707641 16 C 4.712094 6.398676 1.304333 8.879889 5.969634 17 C 5.998761 8.002780 2.305024 7.760160 7.319215 18 C 5.209797 7.322970 1.376178 6.856058 6.514277 19 C 8.155789 10.294392 6.471122 1.163372 9.010076 20 C 5.577821 7.807463 2.454857 5.389420 6.800958 21 C 6.465041 8.721739 3.724423 4.831549 7.651702 22 C 7.178023 9.432672 4.867734 3.509080 8.254526 23 C 7.109524 9.314012 5.075017 2.592271 8.085165 24 C 6.310875 8.461179 4.238821 3.509214 7.280906 25 C 5.494652 7.669219 2.858273 4.832111 6.598580 26 C 3.955463 4.229446 4.394130 11.252565 4.539599 27 C 4.283728 4.257602 5.156638 11.401319 4.590554 28 C 5.347333 4.780142 6.511547 12.710149 5.399595 29 C 6.047923 5.251588 7.185710 13.808743 6.091083 30 C 5.820422 5.224356 6.662943 13.694753 6.051957 31 C 4.844079 4.732867 5.331292 12.482492 5.326510 32 H 2.100660 2.150703 6.337816 9.554296 1.081679 33 H 3.230893 2.150493 6.104616 12.184554 3.146807 34 H 3.245664 4.995453 1.870689 8.083821 4.361170 35 H 5.084543 6.084250 3.317759 10.924785 6.118691 36 H 6.862831 8.894427 3.349041 7.722189 8.172636 37 H 6.827137 9.044473 4.066050 5.637504 8.043386 38 H 7.998399 10.238920 5.828093 3.490270 9.046072 39 H 6.583272 8.611331 4.881046 3.490888 7.425872 40 H 5.112891 7.166151 2.511528 5.648129 6.184356 41 H 4.070504 4.330611 4.901801 10.585482 4.386835 42 H 6.984915 5.956881 8.262009 14.806541 6.898225 43 H 6.625582 5.913559 7.425715 14.613677 6.835790 44 H 3.262949 3.967112 4.052264 10.891589 4.125075 45 H 2.528182 4.201303 2.746049 9.134562 3.763261 46 H 5.591812 6.854560 2.958832 9.579606 6.576965 47 H 6.618226 7.837106 3.472624 10.541184 7.685542 48 H 6.028581 6.809859 4.157304 11.270451 6.879823 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325130 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811377 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953198 2.505704 1.501892 2.481009 17 C 7.163191 4.732710 4.781186 3.914677 4.691747 18 C 6.620820 4.331973 4.226439 3.661898 4.345059 19 C 10.283929 8.883718 8.850379 8.888766 9.227567 20 C 7.323153 5.299767 5.225425 4.916014 5.463380 21 C 8.297326 6.323716 6.461982 6.129589 6.763480 22 C 9.169059 7.399779 7.522658 7.323800 7.871664 23 C 9.172313 7.598245 7.554881 7.514457 7.902494 24 C 8.301156 6.773155 6.532748 6.569446 6.830699 25 C 7.334499 5.583014 5.284145 5.209676 5.523126 26 C 3.186986 2.502848 1.520204 2.534761 3.001300 27 C 3.558673 3.558899 2.529422 3.631762 3.688046 28 C 4.185988 4.691689 3.804271 4.784154 4.697494 29 C 4.493380 5.048925 4.347065 5.135736 5.137930 30 C 4.198647 4.366756 3.844404 4.425712 4.665961 31 C 3.550107 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596352 7.553058 33 H 1.080664 2.847370 3.527434 4.801005 5.821613 34 H 4.367839 2.664205 1.921353 2.471337 3.047987 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081413 5.685958 5.839995 4.953252 5.697583 37 H 8.536369 6.468947 6.753590 6.299213 7.052292 38 H 10.000344 8.254391 8.482545 8.257734 8.857435 39 H 8.558251 7.242827 6.880245 7.044921 7.164102 40 H 6.801243 5.117881 4.578742 4.582139 4.735622 41 H 3.866224 3.802879 2.723067 3.875148 3.838116 42 H 5.317320 6.094081 5.431388 6.189476 6.109226 43 H 4.861313 5.049465 4.694528 5.099567 5.379331 44 H 2.727160 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188534 46 H 5.989643 4.211117 2.772593 2.166578 1.092407 47 H 6.772779 4.711350 3.507551 2.172200 1.092936 48 H 5.768925 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610088 5.692691 0.000000 20 C 3.590449 2.535598 1.466745 4.226048 0.000000 21 C 4.716916 3.032125 2.500736 3.716767 1.403224 22 C 5.971893 4.410129 3.771753 2.451243 2.424125 23 C 6.314474 5.205593 4.263801 1.428899 2.797149 24 C 5.532227 4.942899 3.760037 2.451131 2.424764 25 C 4.148631 3.760452 2.481929 3.717061 1.403020 26 C 3.850540 6.217350 5.715420 10.201495 6.704823 27 C 4.868683 7.214054 6.515481 10.418055 7.307863 28 C 6.128997 8.515352 7.874788 11.750002 8.692424 29 C 6.577152 8.977100 8.523774 12.808451 9.494579 30 C 5.864869 8.202113 7.933820 12.641160 9.044731 31 C 4.514116 6.830393 6.574637 11.406108 7.713064 32 H 6.760682 7.930252 7.035217 8.807443 7.110769 33 H 5.676590 7.563487 7.156863 11.195672 8.010054 34 H 2.411574 4.130467 3.107319 7.020441 3.705661 35 H 2.121070 4.272563 4.332322 9.781019 5.694211 36 H 3.491381 1.081063 2.215569 6.611674 2.942314 37 H 4.824477 2.746858 2.727994 4.584370 2.163250 38 H 6.862319 5.077537 4.648187 2.673236 3.408985 39 H 6.175241 5.882386 4.631241 2.673441 3.409786 40 H 3.767087 4.026932 2.681444 4.593204 2.153046 41 H 4.889043 7.109843 6.235672 9.645633 6.838940 42 H 7.644929 10.048614 9.603723 13.823509 10.567168 43 H 6.510232 8.766097 8.639195 13.541787 9.826113 44 H 3.358539 5.079306 4.952742 9.799774 6.063224 45 H 2.559668 3.873062 3.486732 8.044823 4.416083 46 H 2.756278 4.797539 4.168465 8.517336 5.049761 47 H 2.702841 4.532556 4.420771 9.432613 5.596548 48 H 3.435153 5.726778 5.396695 10.188787 6.502495 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410826 1.386597 0.000000 26 C 7.967768 8.999362 8.948747 7.848941 6.649153 27 C 8.626425 9.519912 9.267742 8.056517 6.988383 28 C 10.012721 10.904186 10.626538 9.394494 8.353487 29 C 10.779947 11.772554 11.621584 10.443286 9.318872 30 C 10.267478 11.363478 11.376515 10.290883 9.073303 31 C 8.911980 10.034657 10.110561 9.076325 7.823779 32 H 7.870890 8.303528 8.027279 7.276854 6.788472 33 H 9.013828 9.972206 10.032674 9.142548 8.093451 34 H 5.029124 5.919994 5.767525 4.660858 3.470299 35 H 6.798030 8.064153 8.383624 7.524473 6.151314 36 H 2.940059 4.261566 5.278896 5.290534 4.290622 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173528 8.950677 8.566807 7.304535 6.340139 42 H 11.858496 12.838631 12.658135 11.460014 10.359168 43 H 11.003520 12.152404 12.248222 11.207612 9.956452 44 H 7.008779 8.164232 8.485001 7.726900 6.498074 45 H 5.334799 6.432252 6.740317 6.042827 4.862274 46 H 6.414290 7.393188 7.255125 6.088678 4.861381 47 H 6.810858 7.960166 8.092014 7.109745 5.797934 48 H 7.817833 8.910152 8.888502 7.764011 6.487895 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409710 6.183889 6.968710 7.043654 33 H 3.030655 3.512065 3.879354 3.860338 3.416329 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048220 5.009260 5.062526 4.102168 36 H 7.271777 8.289730 9.586772 10.019103 9.199825 37 H 8.272287 9.073010 10.446429 11.099603 10.462171 38 H 9.974986 10.538965 11.924243 12.763909 12.310543 39 H 8.074724 8.095879 9.377878 10.519122 10.509561 40 H 5.839938 6.066682 7.409599 8.421494 8.264732 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740054 3.978430 4.908930 4.961402 4.031810 45 H 3.453184 4.464927 5.683819 6.108722 5.414067 46 H 3.329983 3.685394 4.785846 5.490952 5.257436 47 H 4.009112 4.748890 5.679452 6.002243 5.433259 48 H 2.665062 3.207686 3.966852 4.283287 3.885555 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965038 4.162949 0.000000 34 H 4.428195 4.989116 4.939225 0.000000 35 H 2.822376 7.099864 4.712156 3.477652 0.000000 36 H 7.829598 8.735629 8.487393 5.170402 5.219458 37 H 9.082745 8.330998 9.187342 5.557971 6.815591 38 H 10.966911 9.052547 10.808190 6.942239 8.936795 39 H 9.373905 7.330021 9.424394 4.961387 8.060583 40 H 7.073544 6.440728 7.518494 2.702718 5.604244 41 H 3.371261 5.056073 4.098343 3.176402 4.531534 42 H 3.392062 7.725365 4.622341 6.934254 6.071688 43 H 2.137792 7.847882 3.938389 6.552724 4.573022 44 H 2.798018 5.163449 2.683096 3.642085 2.564056 45 H 4.096694 4.614385 3.792529 2.553042 3.056115 46 H 4.259932 7.311396 6.160068 2.614721 3.063811 47 H 4.433114 8.530621 6.745528 3.861264 2.517166 48 H 3.079325 7.764580 5.621795 3.716573 2.482325 36 37 38 39 40 36 H 0.000000 37 H 2.324831 0.000000 38 H 4.726915 2.462429 0.000000 39 H 6.304297 4.963999 4.308053 0.000000 40 H 4.757462 4.302352 4.962821 2.477659 0.000000 41 H 8.185043 8.731409 9.990739 7.242100 5.376599 42 H 11.087237 12.184124 13.834476 11.493596 9.442156 43 H 9.715365 11.115035 13.068782 11.478041 9.187930 44 H 5.965138 7.011315 8.965137 8.253631 6.074872 45 H 4.771755 5.428820 7.244257 6.627672 4.575741 46 H 5.813791 6.860501 8.424265 6.308084 3.967246 47 H 5.432606 7.011634 8.900183 7.514974 5.116677 48 H 6.732032 8.111479 9.907130 8.017543 5.634217 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466470 5.958050 4.510634 0.000000 45 H 4.539420 7.164356 6.068057 1.773115 0.000000 46 H 3.523762 6.454820 6.092443 4.758596 4.400915 47 H 4.916918 6.925441 6.014079 4.910574 4.845285 48 H 3.563208 5.188124 4.585722 4.419879 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431667574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887581367 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000014 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2398 613. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1610 1394. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000192 -0.000003034 -0.000001915 2 9 -0.000000487 -0.000001649 -0.000000898 3 9 0.000002078 0.000002599 0.000001299 4 8 0.000000622 0.000000650 0.000000318 5 7 -0.000001974 0.000000690 0.000000727 6 7 -0.000002276 0.000001482 0.000001283 7 7 -0.000002904 0.000002175 0.000001843 8 7 0.000000489 -0.000000854 -0.000000562 9 7 0.000000150 0.000002051 0.000001266 10 6 -0.000002713 0.000002252 0.000001943 11 6 -0.000002394 0.000001181 0.000001126 12 6 -0.000001502 -0.000000383 0.000000029 13 6 0.000000233 -0.000000165 -0.000000111 14 6 0.000000732 -0.000001384 -0.000000936 15 6 0.000002345 -0.000001156 -0.000001124 16 6 0.000000358 -0.000001587 -0.000001088 17 6 -0.000000405 -0.000002501 -0.000001499 18 6 0.000000017 -0.000001380 -0.000001017 19 6 0.000000033 0.000001518 0.000000841 20 6 0.000000047 -0.000000680 -0.000000370 21 6 -0.000000667 -0.000001001 -0.000000493 22 6 -0.000000520 -0.000000380 -0.000000126 23 6 0.000000049 0.000000779 0.000000455 24 6 0.000000808 0.000001124 0.000000665 25 6 0.000000834 0.000000388 0.000000164 26 6 0.000000431 0.000000173 0.000000043 27 6 0.000001199 0.000001252 0.000000549 28 6 0.000001508 0.000001513 0.000000732 29 6 0.000001082 0.000000826 0.000000336 30 6 0.000000472 -0.000000269 -0.000000294 31 6 0.000000126 -0.000000592 -0.000000326 32 1 -0.000003019 0.000003093 0.000002458 33 1 -0.000002316 0.000000651 0.000000813 34 1 0.000000526 0.000000462 0.000000219 35 1 0.000000339 -0.000001987 -0.000001346 36 1 -0.000000676 -0.000003139 -0.000001851 37 1 -0.000001302 -0.000001808 -0.000000954 38 1 -0.000001216 -0.000000600 -0.000000207 39 1 0.000001368 0.000001963 0.000001018 40 1 0.000001325 0.000000719 0.000000216 41 1 0.000001455 0.000001824 0.000000908 42 1 0.000001354 0.000001082 0.000000463 43 1 0.000000144 -0.000000875 -0.000000578 44 1 -0.000001843 -0.000000988 -0.000000409 45 1 -0.000001743 -0.000000619 -0.000000094 46 1 0.000002702 -0.000000451 -0.000000743 47 1 0.000002724 -0.000001966 -0.000001701 48 1 0.000002600 -0.000000997 -0.000001075 ------------------------------------------------------------------- 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 0.000000158 RMS 0.000000038 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= 2.73D-12 DEPred=-9.03D-12 R=-3.02D-01 Trust test=-3.02D-01 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-2.74815951D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278072D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 -0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89459 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59041 D16 0.54157 0.00000 0.00000 0.00000 0.00000 0.54157 D17 1.48099 0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65841 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70724 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94594 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 0.00000 0.00000 -0.00000 -0.00000 3.06660 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09438 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11688 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14163 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33833 D64 -0.80525 -0.00000 0.00000 -0.00000 -0.00000 -0.80525 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81010 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27574 D68 -2.86784 -0.00000 0.00000 -0.00000 -0.00000 -2.86784 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85480 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28465 -0.00000 0.00000 -0.00002 -0.00002 -0.28467 D75 -0.29982 -0.00000 0.00000 -0.00003 -0.00003 -0.29985 D76 2.84392 -0.00000 0.00000 -0.00003 -0.00003 2.84389 D77 3.13310 0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02811 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 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 0.000018 0.000004 NO Predicted change in Energy=-8.100074D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995283 7.984993 6.707000 2 9 0 -2.013256 10.796954 2.824107 3 9 0 2.465005 9.474910 0.055339 4 8 0 1.049351 8.394186 4.508636 5 7 0 1.082628 11.161260 5.094713 6 7 0 2.109827 10.877153 5.921979 7 7 0 2.698289 12.493227 4.451692 8 7 0 -0.529508 7.361454 6.476906 9 7 0 3.814720 4.262530 11.911968 10 6 0 3.050879 11.702729 5.498307 11 6 0 1.451403 12.117209 4.223885 12 6 0 -0.144339 10.404386 5.144985 13 6 0 -0.083827 9.167762 4.205479 14 6 0 -1.387558 8.322384 4.373126 15 6 0 -1.376791 7.100105 3.447924 16 6 0 -1.519749 7.874608 5.800606 17 6 0 -2.201345 7.297036 8.062449 18 6 0 -0.888212 7.035641 7.764945 19 6 0 3.015736 4.734958 11.210632 20 6 0 0.111600 6.450096 8.664308 21 6 0 -0.089912 6.416693 10.052585 22 6 0 0.857140 5.851893 10.892021 23 6 0 2.034202 5.314800 10.349164 24 6 0 2.251418 5.349805 8.964341 25 6 0 1.294771 5.913922 8.134131 26 6 0 0.063575 9.644275 2.769433 27 6 0 1.204422 9.322827 2.034225 28 6 0 1.351658 9.799484 0.739532 29 6 0 0.395582 10.598719 0.128777 30 6 0 -0.747997 10.925730 0.851695 31 6 0 -0.893004 10.448033 2.145214 32 1 0 4.024823 11.739411 5.967472 33 1 0 0.788533 12.504026 3.463089 34 1 0 0.848974 7.941035 5.352921 35 1 0 -2.242248 8.957264 4.125856 36 1 0 -2.739490 7.104877 8.980149 37 1 0 -0.985586 6.851389 10.484966 38 1 0 0.697384 5.831408 11.965105 39 1 0 3.163168 4.933130 8.548626 40 1 0 1.454057 5.936110 7.061425 41 1 0 1.973107 8.705234 2.482056 42 1 0 0.544973 10.954413 -0.884950 43 1 0 -1.528244 11.547345 0.425290 44 1 0 -0.975345 11.056834 4.874950 45 1 0 -0.275456 10.079374 6.178278 46 1 0 -0.498776 6.482915 3.651684 47 1 0 -2.274102 6.495435 3.601927 48 1 0 -1.346556 7.413054 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893706 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621613 4.241520 4.796238 0.000000 5 N 5.414564 3.856536 5.490905 2.828656 0.000000 6 N 5.919712 5.157815 6.042342 3.047503 1.349156 7 N 7.604430 5.265456 5.337843 4.418640 2.190427 8 N 2.553779 5.229446 7.393939 2.726430 4.352926 9 N 9.344761 12.619556 13.021916 8.917801 10.076297 10 C 7.199900 5.798037 5.910358 3.991494 2.080886 11 C 6.558512 3.963119 5.038443 3.755480 1.344683 12 C 4.052312 3.005568 5.794575 2.422961 1.442510 13 C 4.016606 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900326 2.441730 3.831674 15 C 3.744879 3.802752 5.648782 2.947188 5.025300 16 C 1.735204 4.200381 7.172680 2.922229 4.251204 17 C 1.714895 6.302780 9.520073 4.939671 5.875727 18 C 2.541705 6.310711 8.753978 4.025337 5.294817 19 C 8.183995 11.505319 12.133055 7.885010 9.079578 20 C 3.979910 7.584071 9.423501 4.682785 5.989990 21 C 4.700392 8.668151 10.762214 5.995313 6.961772 22 C 6.075004 9.888581 11.538855 6.873704 7.864414 23 C 6.759513 10.151966 11.111028 6.675652 7.918071 24 C 6.290284 9.249938 9.820002 5.528701 7.079061 25 C 4.972987 7.936208 8.906007 4.399563 6.067753 26 C 5.254927 2.375896 3.627928 2.357818 2.957472 27 C 6.423562 3.626350 2.351210 2.647476 3.572290 28 C 7.602562 4.082040 1.346480 4.033906 4.571041 29 C 7.848729 3.620304 2.356024 4.946770 5.044700 30 C 6.926964 2.346885 3.614200 4.797123 4.627079 31 C 5.594287 1.355584 4.073177 3.684670 3.620961 32 H 7.995277 6.872218 6.520301 4.708734 3.122896 33 H 6.727695 3.342516 4.857865 4.248762 2.133473 34 H 4.076000 4.769018 5.747061 0.978935 3.238999 35 H 2.859139 2.265269 6.244622 3.361279 4.105007 36 H 2.450968 7.214964 10.599815 6.001005 6.794075 37 H 4.426846 8.678269 11.294537 6.499055 7.204674 38 H 6.776531 10.749979 12.579433 7.892442 8.703909 39 H 7.115615 9.692777 9.656663 5.724391 7.419419 40 H 4.911228 7.321538 7.913935 3.566883 5.595365 41 H 6.561539 4.514795 2.592937 2.248800 3.694725 42 H 8.887551 4.508484 2.599922 5.991654 6.007347 43 H 7.369019 2.559814 4.514188 5.767159 5.363695 44 H 4.107648 2.313169 6.129204 3.365008 2.072306 45 H 3.473246 3.845170 6.735420 2.717108 2.046701 46 H 4.221817 4.646447 5.538026 2.604615 5.144909 47 H 3.518574 4.379054 6.626817 3.933537 5.938517 48 H 4.646177 3.474806 4.927619 3.338423 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431046 6.391812 0.000000 9 N 9.085145 11.164520 7.616793 0.000000 10 C 1.321610 1.358164 5.711697 9.852667 0.000000 11 C 2.203357 1.322123 5.622928 11.242235 2.086688 12 C 2.430738 3.595059 3.343920 9.959347 3.466979 13 C 3.268104 4.342753 2.936113 9.932267 4.233656 14 C 4.599727 5.839199 2.466886 10.018994 5.691440 15 C 5.704695 6.833710 3.156094 10.326842 6.707643 16 C 4.712094 6.398676 1.304333 8.879887 5.969634 17 C 5.998754 8.002774 2.305024 7.760158 7.319208 18 C 5.209796 7.322969 1.376178 6.856057 6.514276 19 C 8.155801 10.294405 6.471120 1.163372 9.010090 20 C 5.577824 7.807466 2.454856 5.389419 6.800961 21 C 6.465019 8.721717 3.724419 4.831549 7.651679 22 C 7.178007 9.432655 4.867731 3.509080 8.254509 23 C 7.109533 9.314022 5.075016 2.592271 8.085176 24 C 6.310910 8.461216 4.238822 3.509214 7.280945 25 C 5.494688 7.669255 2.858275 4.832110 6.598618 26 C 3.955462 4.229449 4.394130 11.252565 4.539600 27 C 4.283727 4.257607 5.156638 11.401318 4.590555 28 C 5.347331 4.780146 6.511547 12.710148 5.399596 29 C 6.047921 5.251591 7.185709 13.808742 6.091083 30 C 5.820420 5.224357 6.662942 13.694752 6.051957 31 C 4.844078 4.732868 5.331291 12.482492 5.326510 32 H 2.100660 2.150703 6.337820 9.554314 1.081679 33 H 3.230893 2.150493 6.104619 12.184564 3.146808 34 H 3.245668 4.995461 1.870687 8.083820 4.361176 35 H 5.084543 6.084251 3.317759 10.924785 6.118691 36 H 6.862823 8.894419 3.349041 7.722186 8.172627 37 H 6.827094 9.044428 4.066044 5.637505 8.043340 38 H 7.998369 10.238888 5.828089 3.490270 9.046039 39 H 6.583328 8.611390 4.881049 3.490887 7.425936 40 H 5.112951 7.166212 2.511533 5.648129 6.184421 41 H 4.070503 4.330617 4.901801 10.585480 4.386837 42 H 6.984913 5.956883 8.262009 14.806540 6.898225 43 H 6.625580 5.913560 7.425713 14.613677 6.835789 44 H 3.262949 3.967109 4.052267 10.891598 4.125073 45 H 2.528184 4.201303 2.746053 9.134572 3.763262 46 H 5.591813 6.854567 2.958827 9.579595 6.576969 47 H 6.618227 7.837110 3.472623 10.541176 7.685544 48 H 6.028580 6.809862 4.157302 11.270443 6.879825 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325133 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811380 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953196 2.505704 1.501892 2.481009 17 C 7.163184 4.732705 4.781184 3.914677 4.691750 18 C 6.620818 4.331971 4.226437 3.661897 4.345058 19 C 10.283939 8.883724 8.850379 8.888764 9.227560 20 C 7.323155 5.299769 5.225424 4.916013 5.463377 21 C 8.297306 6.323701 6.461971 6.129585 6.763480 22 C 9.169044 7.399768 7.522649 7.323796 7.871662 23 C 9.172321 7.598250 7.554881 7.514456 7.902488 24 C 8.301187 6.773176 6.532758 6.569447 6.830689 25 C 7.334530 5.583036 5.284157 5.209678 5.523116 26 C 3.186989 2.502847 1.520204 2.534761 3.001301 27 C 3.558677 3.558898 2.529422 3.631764 3.688048 28 C 4.185991 4.691688 3.804271 4.784155 4.697496 29 C 4.493382 5.048923 4.347064 5.135736 5.137932 30 C 4.198648 4.366754 3.844404 4.425712 4.665961 31 C 3.550108 3.092092 2.557060 3.118744 3.624876 32 H 3.131345 4.454289 5.157423 6.596354 7.553061 33 H 1.080664 2.847370 3.527437 4.801007 5.821616 34 H 4.367845 2.664207 1.921353 2.471336 3.047984 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081405 5.685952 5.839993 4.953252 5.697586 37 H 8.536329 6.468916 6.753570 6.299206 7.052295 38 H 10.000316 8.254372 8.482531 8.257729 8.857436 39 H 8.558301 7.242859 6.880262 7.044924 7.164090 40 H 6.801295 5.117919 4.578765 4.582143 4.735608 41 H 3.866228 3.802878 2.723067 3.875150 3.838119 42 H 5.317321 6.094079 5.431388 6.189476 6.109228 43 H 4.861313 5.049463 4.694528 5.099566 5.379331 44 H 2.727157 1.090495 2.193534 2.810510 4.225313 45 H 3.309753 1.091109 2.181672 2.753608 4.188534 46 H 5.989648 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768927 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716914 3.032127 2.500736 3.716767 1.403224 22 C 5.971891 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942896 3.760036 2.451131 2.424764 25 C 4.148632 3.760449 2.481929 3.717060 1.403020 26 C 3.850539 6.217348 5.715418 10.201495 6.704822 27 C 4.868683 7.214054 6.515480 10.418054 7.307862 28 C 6.128997 8.515351 7.874787 11.750001 8.692424 29 C 6.577151 8.977098 8.523773 12.808450 9.494578 30 C 5.864867 8.202110 7.933818 12.641160 9.044729 31 C 4.514114 6.830390 6.574635 11.406108 7.713062 32 H 6.760683 7.930246 7.035217 8.807460 7.110773 33 H 5.676589 7.563480 7.156862 11.195681 8.010055 34 H 2.411573 4.130463 3.107316 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824472 2.746863 2.727993 4.584371 2.163250 38 H 6.862316 5.077540 4.648186 2.673236 3.408985 39 H 6.175242 5.882383 4.631241 2.673440 3.409785 40 H 3.767089 4.026927 2.681442 4.593204 2.153046 41 H 4.889045 7.109843 6.235672 9.645632 6.838940 42 H 7.644929 10.048613 9.603721 13.823508 10.567167 43 H 6.510230 8.766093 8.639193 13.541787 9.826111 44 H 3.358539 5.079303 4.952743 9.799782 6.063228 45 H 2.559667 3.873055 3.486731 8.044832 4.416086 46 H 2.756277 4.797540 4.168463 8.517326 5.049756 47 H 2.702843 4.532562 4.420773 9.432607 5.596547 48 H 3.435154 5.726781 5.396694 10.188779 6.502492 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967757 8.999353 8.948746 7.848950 6.649163 27 C 8.626414 9.519902 9.267742 8.056526 6.988394 28 C 10.012711 10.904176 10.626537 9.394504 8.353498 29 C 10.779936 11.772545 11.621583 10.443295 9.318881 30 C 10.267467 11.363469 11.376515 10.290892 9.073312 31 C 8.911969 10.034648 10.110560 9.076333 7.823788 32 H 7.870866 8.303509 8.027292 7.276899 6.788514 33 H 9.013809 9.972192 10.032681 9.142575 8.093478 34 H 5.029113 5.919984 5.767524 4.660867 3.470310 35 H 6.798027 8.064151 8.383623 7.524476 6.151317 36 H 2.940064 4.261569 5.278893 5.290528 4.290616 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173517 8.950668 8.566806 7.304546 6.340151 42 H 11.858485 12.838621 12.658134 11.460022 10.359178 43 H 11.003509 12.152395 12.248221 11.207620 9.956460 44 H 7.008767 8.164225 8.485008 7.726921 6.498095 45 H 5.334784 6.432243 6.740325 6.042852 4.862301 46 H 6.414289 7.393185 7.255117 6.088664 4.861368 47 H 6.810865 7.960170 8.092008 7.109732 5.797921 48 H 7.817832 8.910149 8.888495 7.764002 6.487887 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505320 5.409711 6.183890 6.968711 7.043654 33 H 3.030659 3.512070 3.879358 3.860341 3.416331 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762007 4.048221 5.009260 5.062525 4.102167 36 H 7.271775 8.289729 9.586771 10.019102 9.199822 37 H 8.272267 9.072991 10.446409 11.099584 10.462151 38 H 9.974971 10.538950 11.924227 12.763894 12.310529 39 H 8.074741 8.095897 9.377896 10.519139 10.509577 40 H 5.839959 6.066705 7.409620 8.421514 8.264750 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961397 4.031805 45 H 3.453183 4.464927 5.683819 6.108720 5.414064 46 H 3.329986 3.685398 4.785851 5.490955 5.257438 47 H 4.009112 4.748891 5.679453 6.002243 5.433258 48 H 2.665061 3.207687 3.966853 4.283287 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965041 4.162949 0.000000 34 H 4.428195 4.989123 4.939231 0.000000 35 H 2.822374 7.099864 4.712156 3.477652 0.000000 36 H 7.829595 8.735620 8.487385 5.170398 5.219459 37 H 9.082725 8.330949 9.187304 5.557952 6.815584 38 H 10.966897 9.052511 10.808164 6.942225 8.936791 39 H 9.373920 7.330093 9.424438 4.961403 8.060588 40 H 7.073562 6.440797 7.518541 2.702746 5.604249 41 H 3.371261 5.056076 4.098348 3.176404 4.531535 42 H 3.392062 7.725365 4.622343 6.934255 6.071687 43 H 2.137792 7.847881 3.938390 6.552723 4.573020 44 H 2.798013 5.163448 2.683091 3.642087 2.564055 45 H 4.096691 4.614387 3.792527 2.553047 3.056114 46 H 4.259934 7.311401 6.160074 2.614719 3.063811 47 H 4.433112 8.530625 6.745530 3.861262 2.517165 48 H 3.079325 7.764582 5.621798 3.716570 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726921 2.462430 0.000000 39 H 6.304289 4.964000 4.308053 0.000000 40 H 4.757453 4.302352 4.962821 2.477660 0.000000 41 H 8.185043 8.731390 9.990724 7.242119 5.376623 42 H 11.087236 12.184104 13.834461 11.493613 9.442175 43 H 9.715362 11.115015 13.068768 11.478057 9.187947 44 H 5.965135 7.011288 8.965121 8.253663 6.074906 45 H 4.771748 5.428788 7.244239 6.627708 4.575784 46 H 5.813792 6.860503 8.424264 6.308067 3.967227 47 H 5.432613 7.011648 8.900191 7.514955 5.116654 48 H 6.732036 8.111480 9.907128 8.017532 5.634204 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958045 4.510628 0.000000 45 H 4.539422 7.164355 6.068054 1.773115 0.000000 46 H 3.523767 6.454824 6.092444 4.758596 4.400917 47 H 4.916921 6.925441 6.014077 4.910573 4.845285 48 H 3.563209 5.188125 4.585722 4.419877 4.745973 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431175440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887089232 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000013 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3021. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2359 2252. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3021. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2835 2428. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 A.U. after 3 cycles NFock= 3 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 -0.000000287 -0.000003002 -0.000001823 2 9 -0.000000579 -0.000001596 -0.000000979 3 9 0.000002135 0.000002578 0.000001274 4 8 0.000000604 0.000000847 0.000000415 5 7 -0.000002032 0.000000575 0.000000933 6 7 -0.000002373 0.000001497 0.000001152 7 7 -0.000002655 0.000002218 0.000001826 8 7 0.000000384 -0.000000917 -0.000000663 9 7 0.000000170 0.000002039 0.000001299 10 6 -0.000002754 0.000002316 0.000001960 11 6 -0.000002522 0.000001009 0.000001163 12 6 -0.000001310 -0.000000297 0.000000011 13 6 0.000000035 -0.000000183 -0.000000168 14 6 0.000000779 -0.000001241 -0.000001011 15 6 0.000002266 -0.000001184 -0.000001128 16 6 0.000000455 -0.000001694 -0.000001078 17 6 -0.000000348 -0.000002570 -0.000001555 18 6 0.000000064 -0.000001337 -0.000000843 19 6 0.000000096 0.000001490 0.000000877 20 6 0.000000051 -0.000000638 -0.000000398 21 6 -0.000000726 -0.000001010 -0.000000609 22 6 -0.000000763 -0.000000291 -0.000000077 23 6 0.000000233 0.000000680 0.000000514 24 6 0.000000826 0.000001143 0.000000541 25 6 0.000000704 0.000000497 0.000000127 26 6 0.000000544 0.000000141 -0.000000006 27 6 0.000001118 0.000001220 0.000000626 28 6 0.000001432 0.000001560 0.000000731 29 6 0.000001117 0.000000802 0.000000330 30 6 0.000000401 -0.000000268 -0.000000180 31 6 0.000000259 -0.000000583 -0.000000488 32 1 -0.000003006 0.000003073 0.000002438 33 1 -0.000002329 0.000000707 0.000000773 34 1 0.000000588 0.000000443 0.000000177 35 1 0.000000355 -0.000002035 -0.000001311 36 1 -0.000000700 -0.000003107 -0.000001885 37 1 -0.000001260 -0.000001874 -0.000000951 38 1 -0.000001220 -0.000000627 -0.000000157 39 1 0.000001412 0.000001981 0.000001017 40 1 0.000001356 0.000000731 0.000000266 41 1 0.000001459 0.000001818 0.000000913 42 1 0.000001357 0.000001083 0.000000454 43 1 0.000000144 -0.000000873 -0.000000575 44 1 -0.000001851 -0.000001080 -0.000000295 45 1 -0.000001698 -0.000000618 -0.000000142 46 1 0.000002731 -0.000000457 -0.000000739 47 1 0.000002738 -0.000001961 -0.000001695 48 1 0.000002600 -0.000001002 -0.000001057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 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 0.000000171 RMS 0.000000038 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= -1.77D-11 DEPred=-8.10D-12 R= 2.19D+00 Trust test= 2.19D+00 RLast= 5.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-2.13430706D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278079D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 -0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89459 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08159 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00000 -0.00000 2.59040 D16 0.54157 -0.00000 0.00000 -0.00000 -0.00000 0.54157 D17 1.48100 0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65841 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70724 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94594 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10195 D33 3.06660 -0.00000 0.00000 -0.00000 -0.00000 3.06660 D34 -1.09438 -0.00000 0.00000 -0.00000 -0.00000 -1.09438 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11688 0.00000 0.00000 0.00000 0.00000 3.11688 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 -0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33833 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80525 0.00000 0.00000 0.00000 0.00000 -0.80525 D65 -1.81010 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27574 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86784 0.00000 0.00000 0.00000 0.00000 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 -0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00002 0.00002 2.85479 D74 -0.28467 0.00000 0.00000 0.00002 0.00002 -0.28466 D75 -0.29985 0.00000 0.00000 0.00002 0.00002 -0.29983 D76 2.84389 0.00000 0.00000 0.00002 0.00002 2.84391 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.100780D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995287 7.984987 6.706999 2 9 0 -2.013256 10.796960 2.824108 3 9 0 2.464999 9.474905 0.055335 4 8 0 1.049348 8.394184 4.508633 5 7 0 1.082634 11.161254 5.094714 6 7 0 2.109831 10.877143 5.921981 7 7 0 2.698304 12.493209 4.451691 8 7 0 -0.529510 7.361456 6.476906 9 7 0 3.814726 4.262548 11.911972 10 6 0 3.050888 11.702712 5.498308 11 6 0 1.451415 12.117199 4.223885 12 6 0 -0.144336 10.404385 5.144986 13 6 0 -0.083829 9.167762 4.205478 14 6 0 -1.387562 8.322387 4.373126 15 6 0 -1.376799 7.100109 3.447923 16 6 0 -1.519751 7.874608 5.800606 17 6 0 -2.201349 7.297030 8.062447 18 6 0 -0.888214 7.035639 7.764944 19 6 0 3.015741 4.734972 11.210635 20 6 0 0.111599 6.450097 8.664308 21 6 0 -0.089924 6.416672 10.052583 22 6 0 0.857130 5.851877 10.892020 23 6 0 2.034205 5.314809 10.349166 24 6 0 2.251432 5.349836 8.964346 25 6 0 1.294783 5.913948 8.134134 26 6 0 0.063572 9.644276 2.769432 27 6 0 1.204417 9.322825 2.034223 28 6 0 1.351653 9.799481 0.739529 29 6 0 0.395579 10.598720 0.128776 30 6 0 -0.747998 10.925734 0.851696 31 6 0 -0.893005 10.448037 2.145214 32 1 0 4.024833 11.739389 5.967473 33 1 0 0.788548 12.504018 3.463087 34 1 0 0.848972 7.941035 5.352918 35 1 0 -2.242250 8.957269 4.125859 36 1 0 -2.739494 7.104869 8.980146 37 1 0 -0.985609 6.851348 10.484962 38 1 0 0.697364 5.831375 11.965102 39 1 0 3.163192 4.933181 8.548633 40 1 0 1.454078 5.936152 7.061430 41 1 0 1.973101 8.705229 2.482052 42 1 0 0.544970 10.954413 -0.884951 43 1 0 -1.528245 11.547351 0.425291 44 1 0 -0.975340 11.056837 4.874954 45 1 0 -0.275452 10.079371 6.178278 46 1 0 -0.498784 6.482917 3.651679 47 1 0 -2.274110 6.495439 3.601928 48 1 0 -1.346566 7.413059 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893712 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621615 4.241520 4.796236 0.000000 5 N 5.414570 3.856539 5.490906 2.828653 0.000000 6 N 5.919716 5.157818 6.042346 3.047500 1.349156 7 N 7.604436 5.265461 5.337840 4.418632 2.190427 8 N 2.553779 5.229448 7.393938 2.726430 4.352922 9 N 9.344762 12.619556 13.021915 8.917801 10.076283 10 C 7.199905 5.798041 5.910359 3.991488 2.080886 11 C 6.558520 3.963124 5.038440 3.755473 1.344683 12 C 4.052319 3.005570 5.794576 2.422959 1.442509 13 C 4.016609 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900325 2.441730 3.831674 15 C 3.744875 3.802753 5.648780 2.947190 5.025300 16 C 1.735205 4.200385 7.172679 2.922230 4.251204 17 C 1.714895 6.302784 9.520073 4.939673 5.875731 18 C 2.541705 6.310714 8.753977 4.025339 5.294815 19 C 8.183996 11.505318 12.133054 7.885010 9.079565 20 C 3.979910 7.584073 9.423501 4.682786 5.989984 21 C 4.700391 8.668159 10.762220 5.995322 6.961783 22 C 6.075004 9.888588 11.538861 6.873711 7.864420 23 C 6.759514 10.151967 11.111028 6.675652 7.918060 24 C 6.290286 9.249932 9.819994 5.528693 7.079034 25 C 4.972989 7.936202 8.905999 4.399554 6.067727 26 C 5.254930 2.375896 3.627928 2.357817 2.957473 27 C 6.423563 3.626350 2.351210 2.647475 3.572291 28 C 7.602563 4.082040 1.346480 4.033905 4.571043 29 C 7.848731 3.620304 2.356024 4.946770 5.044703 30 C 6.926967 2.346885 3.614200 4.797122 4.627082 31 C 5.594291 1.355584 4.073177 3.684670 3.620964 32 H 7.995280 6.872222 6.520303 4.708728 3.122896 33 H 6.727705 3.342521 4.857858 4.248755 2.133473 34 H 4.076002 4.769019 5.747059 0.978935 3.238994 35 H 2.859139 2.265272 6.244622 3.361279 4.105008 36 H 2.450967 7.214968 10.599815 6.001007 6.794079 37 H 4.426844 8.678283 11.294550 6.499070 7.204700 38 H 6.776530 10.749989 12.579443 7.892453 8.703923 39 H 7.115617 9.692766 9.656647 5.724377 7.419379 40 H 4.911232 7.321527 7.913918 3.566862 5.595323 41 H 6.561539 4.514795 2.592937 2.248799 3.694725 42 H 8.887554 4.508484 2.599922 5.991653 6.007351 43 H 7.369023 2.559813 4.514188 5.767159 5.363699 44 H 4.107655 2.313174 6.129206 3.365007 2.072307 45 H 3.473253 3.845173 6.735420 2.717106 2.046700 46 H 4.221815 4.646447 5.538022 2.604615 5.144907 47 H 3.518567 4.379056 6.626816 3.933538 5.938516 48 H 4.646173 3.474806 4.927619 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431040 6.391805 0.000000 9 N 9.085126 11.164497 7.616794 0.000000 10 C 1.321610 1.358164 5.711690 9.852643 0.000000 11 C 2.203357 1.322124 5.622923 11.242218 2.086688 12 C 2.430738 3.595059 3.343918 9.959338 3.466979 13 C 3.268104 4.342751 2.936113 9.932266 4.233654 14 C 4.599726 5.839198 2.466887 10.018996 5.691438 15 C 5.704694 6.833707 3.156096 10.326849 6.707641 16 C 4.712092 6.398675 1.304333 8.879888 5.969632 17 C 5.998756 8.002777 2.305024 7.760159 7.319210 18 C 5.209792 7.322966 1.376178 6.856057 6.514271 19 C 8.155783 10.294384 6.471121 1.163372 9.010067 20 C 5.577815 7.807458 2.454857 5.389419 6.800951 21 C 6.465028 8.721727 3.724422 4.831549 7.651688 22 C 7.178011 9.432659 4.867733 3.509080 8.254512 23 C 7.109518 9.314004 5.075017 2.592271 8.085157 24 C 6.310876 8.461178 4.238821 3.509214 7.280905 25 C 5.494654 7.669220 2.858274 4.832110 6.598581 26 C 3.955465 4.229448 4.394130 11.252564 4.539601 27 C 4.283730 4.257603 5.156638 11.401318 4.590556 28 C 5.347335 4.780144 6.511547 12.710147 5.399598 29 C 6.047925 5.251592 7.185710 13.808741 6.091086 30 C 5.820424 5.224360 6.662943 13.694751 6.051961 31 C 4.844081 4.732870 5.331292 12.482491 5.326513 32 H 2.100660 2.150703 6.337812 9.554285 1.081679 33 H 3.230893 2.150493 6.104615 12.184549 3.146808 34 H 3.245662 4.995451 1.870688 8.083820 4.361168 35 H 5.084543 6.084251 3.317759 10.924785 6.118691 36 H 6.862825 8.894423 3.349041 7.722188 8.172630 37 H 6.827120 9.044456 4.066048 5.637504 8.043367 38 H 7.998384 10.238904 5.828092 3.490270 9.046054 39 H 6.583278 8.611335 4.881047 3.490888 7.425877 40 H 5.112899 7.166159 2.511530 5.648129 6.184364 41 H 4.070505 4.330610 4.901800 10.585480 4.386835 42 H 6.984918 5.956885 8.262009 14.806539 6.898229 43 H 6.625584 5.913565 7.425715 14.613676 6.835795 44 H 3.262949 3.967112 4.052266 10.891589 4.125074 45 H 2.528182 4.201303 2.746049 9.134563 3.763261 46 H 5.591811 6.854560 2.958831 9.579606 6.576964 47 H 6.618225 7.837107 3.472624 10.541184 7.685542 48 H 6.028582 6.809860 4.157304 11.270451 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325130 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811377 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953198 2.505704 1.501892 2.481009 17 C 7.163189 4.732709 4.781186 3.914677 4.691748 18 C 6.620817 4.331972 4.226438 3.661898 4.345060 19 C 10.283923 8.883717 8.850378 8.888765 9.227567 20 C 7.323149 5.299766 5.225424 4.916014 5.463380 21 C 8.297316 6.323711 6.461979 6.129587 6.763481 22 C 9.169049 7.399774 7.522655 7.323799 7.871665 23 C 9.172308 7.598244 7.554881 7.514457 7.902494 24 C 8.301157 6.773158 6.532750 6.569447 6.830698 25 C 7.334501 5.583018 5.284148 5.209677 5.523125 26 C 3.186987 2.502848 1.520204 2.534761 3.001300 27 C 3.558673 3.558898 2.529422 3.631763 3.688047 28 C 4.185988 4.691689 3.804271 4.784155 4.697495 29 C 4.493382 5.048924 4.347065 5.135737 5.137931 30 C 4.198651 4.366756 3.844404 4.425712 4.665961 31 C 3.550110 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596352 7.553058 33 H 1.080664 2.847370 3.527434 4.801007 5.821614 34 H 4.367837 2.664205 1.921353 2.471337 3.047987 35 H 4.861886 2.744815 2.170122 1.093028 2.158158 36 H 8.081410 5.685957 5.839995 4.953252 5.697584 37 H 8.536355 6.468938 6.753584 6.299211 7.052293 38 H 10.000331 8.254384 8.482541 8.257733 8.857437 39 H 8.558256 7.242833 6.880249 7.044923 7.164101 40 H 6.801251 5.117889 4.578747 4.582141 4.735620 41 H 3.866222 3.802878 2.723067 3.875149 3.838117 42 H 5.317322 6.094080 5.431388 6.189476 6.109227 43 H 4.861317 5.049465 4.694528 5.099567 5.379331 44 H 2.727160 1.090495 2.193534 2.810511 4.225315 45 H 3.309753 1.091108 2.181671 2.753607 4.188533 46 H 5.989643 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226048 0.000000 21 C 4.716915 3.032125 2.500736 3.716767 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314474 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850540 6.217350 5.715420 10.201494 6.704823 27 C 4.868683 7.214054 6.515481 10.418053 7.307862 28 C 6.128997 8.515352 7.874788 11.750000 8.692424 29 C 6.577152 8.977100 8.523774 12.808450 9.494578 30 C 5.864869 8.202113 7.933820 12.641159 9.044730 31 C 4.514116 6.830393 6.574637 11.406107 7.713063 32 H 6.760680 7.930246 7.035211 8.807433 7.110761 33 H 5.676590 7.563486 7.156862 11.195667 8.010051 34 H 2.411574 4.130466 3.107318 7.020440 3.705660 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611673 2.942314 37 H 4.824475 2.746859 2.727994 4.584370 2.163250 38 H 6.862318 5.077538 4.648187 2.673236 3.408985 39 H 6.175241 5.882385 4.631241 2.673441 3.409786 40 H 3.767088 4.026931 2.681443 4.593204 2.153046 41 H 4.889043 7.109842 6.235671 9.645631 6.838940 42 H 7.644930 10.048614 9.603722 13.823508 10.567167 43 H 6.510232 8.766097 8.639195 13.541786 9.826112 44 H 3.358541 5.079307 4.952743 9.799774 6.063225 45 H 2.559667 3.873060 3.486730 8.044823 4.416082 46 H 2.756278 4.797539 4.168465 8.517336 5.049762 47 H 2.702841 4.532557 4.420772 9.432614 5.596549 48 H 3.435153 5.726778 5.396696 10.188787 6.502496 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410826 1.386597 0.000000 26 C 7.967765 8.999359 8.948746 7.848943 6.649155 27 C 8.626422 9.519908 9.267741 8.056518 6.988385 28 C 10.012718 10.904182 10.626537 9.394496 8.353489 29 C 10.779943 11.772551 11.621582 10.443288 9.318874 30 C 10.267474 11.363475 11.376514 10.290885 9.073305 31 C 8.911977 10.034654 10.110560 9.076326 7.823781 32 H 7.870874 8.303511 8.027270 7.276853 6.788472 33 H 9.013820 9.972198 10.032670 9.142549 8.093453 34 H 5.029121 5.919991 5.767524 4.660860 3.470301 35 H 6.798029 8.064152 8.383623 7.524474 6.151315 36 H 2.940061 4.261567 5.278895 5.290532 4.290620 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173524 8.950674 8.566806 7.304537 6.340141 42 H 11.858492 12.838628 12.658134 11.460015 10.359170 43 H 11.003517 12.152401 12.248221 11.207614 9.956454 44 H 7.008776 8.164229 8.485001 7.726904 6.498078 45 H 5.334794 6.432248 6.740317 6.042832 4.862280 46 H 6.414291 7.393189 7.255125 6.088677 4.861380 47 H 6.810861 7.960168 8.092015 7.109744 5.797933 48 H 7.817833 8.910153 8.888502 7.764011 6.487895 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726731 2.397744 1.386510 32 H 5.505320 5.409712 6.183892 6.968715 7.043659 33 H 3.030656 3.512064 3.879352 3.860339 3.416332 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062527 4.102169 36 H 7.271777 8.289730 9.586772 10.019103 9.199825 37 H 8.272281 9.073005 10.446423 11.099598 10.462165 38 H 9.974981 10.538960 11.924237 12.763904 12.310539 39 H 8.074728 8.095883 9.377881 10.519125 10.509564 40 H 5.839943 6.066687 7.409604 8.421499 8.264736 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978429 4.908928 4.961400 4.031808 45 H 3.453184 4.464927 5.683819 6.108722 5.414066 46 H 3.329984 3.685395 4.785847 5.490952 5.257436 47 H 4.009112 4.748891 5.679453 6.002244 5.433259 48 H 2.665062 3.207687 3.966853 4.283287 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361005 0.000000 33 H 2.965041 4.162949 0.000000 34 H 4.428195 4.989114 4.939224 0.000000 35 H 2.822377 7.099864 4.712158 3.477652 0.000000 36 H 7.829598 8.735622 8.487393 5.170401 5.219458 37 H 9.082739 8.330977 9.187331 5.557966 6.815588 38 H 10.966907 9.052526 10.808179 6.942234 8.936793 39 H 9.373908 7.330026 9.424399 4.961390 8.060585 40 H 7.073549 6.440736 7.518502 2.702725 5.604246 41 H 3.371261 5.056074 4.098340 3.176402 4.531535 42 H 3.392062 7.725370 4.622341 6.934254 6.071688 43 H 2.137792 7.847887 3.938393 6.552724 4.573022 44 H 2.798017 5.163449 2.683096 3.642086 2.564057 45 H 4.096693 4.614385 3.792528 2.553044 3.056114 46 H 4.259932 7.311395 6.160069 2.614721 3.063811 47 H 4.433114 8.530621 6.745530 3.861264 2.517166 48 H 3.079325 7.764581 5.621796 3.716573 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324835 0.000000 38 H 4.726917 2.462429 0.000000 39 H 6.304295 4.963999 4.308053 0.000000 40 H 4.757459 4.302352 4.962821 2.477659 0.000000 41 H 8.185043 8.731403 9.990734 7.242104 5.376604 42 H 11.087238 12.184119 13.834471 11.493600 9.442160 43 H 9.715365 11.115030 13.068777 11.478045 9.187935 44 H 5.965140 7.011308 8.965132 8.253638 6.074880 45 H 4.771753 5.428811 7.244251 6.627679 4.575751 46 H 5.813791 6.860503 8.424267 6.308083 3.967244 47 H 5.432607 7.011638 8.900187 7.514972 5.116674 48 H 6.732033 8.111480 9.907131 8.017543 5.634216 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958048 4.510632 0.000000 45 H 4.539421 7.164356 6.068057 1.773115 0.000000 46 H 3.523764 6.454821 6.092443 4.758597 4.400916 47 H 4.916919 6.925442 6.014079 4.910575 4.845285 48 H 3.563209 5.188125 4.585722 4.419879 4.745973 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432584273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888498077 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000007 -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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1346 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2198 1152. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000107 -0.000003045 -0.000001907 2 9 -0.000000492 -0.000001646 -0.000000890 3 9 0.000002082 0.000002598 0.000001303 4 8 0.000000643 0.000000647 0.000000328 5 7 -0.000002083 0.000000754 0.000000685 6 7 -0.000002144 0.000001379 0.000001439 7 7 -0.000002995 0.000002057 0.000001926 8 7 0.000000499 -0.000000828 -0.000000679 9 7 0.000000130 0.000002061 0.000001252 10 6 -0.000002718 0.000002385 0.000001814 11 6 -0.000002251 0.000001286 0.000001029 12 6 -0.000001545 -0.000000420 0.000000016 13 6 0.000000191 -0.000000225 -0.000000097 14 6 0.000000748 -0.000001371 -0.000000902 15 6 0.000002327 -0.000001151 -0.000001124 16 6 0.000000291 -0.000001563 -0.000001139 17 6 -0.000000426 -0.000002482 -0.000001532 18 6 -0.000000037 -0.000001410 -0.000000850 19 6 0.000000118 0.000001470 0.000000912 20 6 0.000000045 -0.000000666 -0.000000406 21 6 -0.000000662 -0.000001009 -0.000000437 22 6 -0.000000557 -0.000000358 -0.000000127 23 6 0.000000021 0.000000789 0.000000439 24 6 0.000000806 0.000001124 0.000000647 25 6 0.000000864 0.000000380 0.000000142 26 6 0.000000451 0.000000165 0.000000045 27 6 0.000001231 0.000001238 0.000000529 28 6 0.000001483 0.000001526 0.000000726 29 6 0.000001113 0.000000817 0.000000331 30 6 0.000000472 -0.000000263 -0.000000300 31 6 0.000000086 -0.000000577 -0.000000347 32 1 -0.000003055 0.000003070 0.000002461 33 1 -0.000002317 0.000000641 0.000000839 34 1 0.000000528 0.000000466 0.000000206 35 1 0.000000354 -0.000001990 -0.000001346 36 1 -0.000000678 -0.000003139 -0.000001844 37 1 -0.000001306 -0.000001804 -0.000000952 38 1 -0.000001214 -0.000000595 -0.000000213 39 1 0.000001367 0.000001957 0.000001012 40 1 0.000001324 0.000000715 0.000000199 41 1 0.000001452 0.000001826 0.000000912 42 1 0.000001353 0.000001081 0.000000467 43 1 0.000000138 -0.000000875 -0.000000575 44 1 -0.000001849 -0.000000985 -0.000000395 45 1 -0.000001733 -0.000000620 -0.000000074 46 1 0.000002713 -0.000000454 -0.000000743 47 1 0.000002736 -0.000001958 -0.000001703 48 1 0.000002603 -0.000000997 -0.000001077 ------------------------------------------------------------------- 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 0.000000177 RMS 0.000000044 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= 1.91D-11 DEPred=-5.10D-12 R=-3.74D+00 Trust test=-3.74D+00 RLast= 4.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-3.70648416D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278072D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 -0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 -0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 -0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08159 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00001 0.00001 2.59041 D16 0.54157 0.00000 0.00000 0.00001 0.00001 0.54158 D17 1.48099 -0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94594 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10195 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06660 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09438 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11688 -0.00000 0.00000 0.00000 0.00000 3.11688 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00608 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07742 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00003 -0.00003 2.85476 D74 -0.28466 -0.00000 0.00000 -0.00003 -0.00003 -0.28468 D75 -0.29983 -0.00000 0.00000 -0.00003 -0.00003 -0.29986 D76 2.84391 -0.00000 0.00000 -0.00003 -0.00003 2.84388 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 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 0.000022 0.000004 NO Predicted change in Energy=-1.084369D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995281 7.984996 6.707001 2 9 0 -2.013257 10.796950 2.824105 3 9 0 2.465010 9.474915 0.055343 4 8 0 1.049351 8.394186 4.508637 5 7 0 1.082625 11.161262 5.094713 6 7 0 2.109824 10.877156 5.921978 7 7 0 2.698282 12.493233 4.451693 8 7 0 -0.529508 7.361452 6.476906 9 7 0 3.814718 4.262524 11.911965 10 6 0 3.050874 11.702735 5.498307 11 6 0 1.451397 12.117213 4.223886 12 6 0 -0.144341 10.404385 5.144985 13 6 0 -0.083827 9.167761 4.205479 14 6 0 -1.387558 8.322382 4.373125 15 6 0 -1.376789 7.100103 3.447924 16 6 0 -1.519749 7.874607 5.800606 17 6 0 -2.201344 7.297040 8.062451 18 6 0 -0.888211 7.035642 7.764945 19 6 0 3.015735 4.734952 11.210630 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089905 6.416704 10.052586 22 6 0 0.857147 5.851902 10.892021 23 6 0 2.034202 5.314796 10.349163 24 6 0 2.251411 5.349790 8.964338 25 6 0 1.294765 5.913908 8.134128 26 6 0 0.063576 9.644275 2.769433 27 6 0 1.204425 9.322829 2.034227 28 6 0 1.351662 9.799486 0.739534 29 6 0 0.395585 10.598720 0.128778 30 6 0 -0.747995 10.925728 0.851695 31 6 0 -0.893003 10.448032 2.145213 32 1 0 4.024819 11.739419 5.967472 33 1 0 0.788526 12.504029 3.463090 34 1 0 0.848974 7.941035 5.352922 35 1 0 -2.242248 8.957261 4.125855 36 1 0 -2.739487 7.104882 8.980152 37 1 0 -0.985574 6.851410 10.484968 38 1 0 0.697395 5.831426 11.965106 39 1 0 3.163156 4.933105 8.548622 40 1 0 1.454046 5.936089 7.061422 41 1 0 1.973110 8.705237 2.482059 42 1 0 0.544977 10.954414 -0.884948 43 1 0 -1.528244 11.547342 0.425288 44 1 0 -0.975348 11.056833 4.874948 45 1 0 -0.275458 10.079374 6.178278 46 1 0 -0.498773 6.482913 3.651685 47 1 0 -2.274099 6.495432 3.601926 48 1 0 -1.346552 7.413051 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893704 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621611 4.241520 4.796238 0.000000 5 N 5.414560 3.856536 5.490902 2.828657 0.000000 6 N 5.919709 5.157814 6.042338 3.047503 1.349156 7 N 7.604425 5.265456 5.337842 4.418643 2.190427 8 N 2.553779 5.229447 7.393939 2.726429 4.352928 9 N 9.344760 12.619558 13.021913 8.917800 10.076302 10 C 7.199897 5.798037 5.910354 3.991495 2.080886 11 C 6.558508 3.963119 5.038443 3.755483 1.344683 12 C 4.052308 3.005568 5.794574 2.422961 1.442510 13 C 4.016604 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900327 2.441730 3.831674 15 C 3.744882 3.802752 5.648784 2.947188 5.025300 16 C 1.735204 4.200381 7.172680 2.922229 4.251204 17 C 1.714895 6.302779 9.520072 4.939670 5.875724 18 C 2.541704 6.310711 8.753977 4.025336 5.294816 19 C 8.183995 11.505320 12.133053 7.885009 9.079582 20 C 3.979910 7.584071 9.423500 4.682784 5.989991 21 C 4.700393 8.668148 10.762209 5.995308 6.961765 22 C 6.075005 9.888579 11.538849 6.873700 7.864409 23 C 6.759512 10.151967 11.111027 6.675651 7.918075 24 C 6.290283 9.249941 9.820004 5.528704 7.079073 25 C 4.972986 7.936212 8.906010 4.399568 6.067765 26 C 5.254926 2.375896 3.627928 2.357818 2.957471 27 C 6.423562 3.626350 2.351210 2.647476 3.572289 28 C 7.602562 4.082040 1.346480 4.033906 4.571039 29 C 7.848729 3.620304 2.356024 4.946770 5.044698 30 C 6.926963 2.346885 3.614200 4.797123 4.627078 31 C 5.594286 1.355584 4.073177 3.684670 3.620960 32 H 7.995274 6.872217 6.520296 4.708736 3.122896 33 H 6.727690 3.342515 4.857868 4.248765 2.133473 34 H 4.075998 4.769018 5.747060 0.978935 3.239001 35 H 2.859139 2.265269 6.244622 3.361279 4.105007 36 H 2.450968 7.214963 10.599814 6.001004 6.794071 37 H 4.426847 8.678263 11.294529 6.499047 7.204660 38 H 6.776532 10.749975 12.579425 7.892436 8.703899 39 H 7.115614 9.692782 9.656668 5.724398 7.419437 40 H 4.911227 7.321545 7.913942 3.566894 5.595385 41 H 6.561539 4.514795 2.592937 2.248800 3.694724 42 H 8.887551 4.508484 2.599922 5.991654 6.007345 43 H 7.369018 2.559814 4.514188 5.767159 5.363694 44 H 4.107643 2.313170 6.129203 3.365008 2.072306 45 H 3.473241 3.845171 6.735419 2.717108 2.046701 46 H 4.221820 4.646446 5.538029 2.604615 5.144910 47 H 3.518579 4.379053 6.626819 3.933537 5.938517 48 H 4.646180 3.474806 4.927621 3.338423 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431049 6.391815 0.000000 9 N 9.085151 11.164527 7.616793 0.000000 10 C 1.321610 1.358164 5.711701 9.852675 0.000000 11 C 2.203357 1.322123 5.622930 11.242241 2.086688 12 C 2.430739 3.595059 3.343921 9.959349 3.466979 13 C 3.268104 4.342755 2.936113 9.932267 4.233656 14 C 4.599728 5.839200 2.466886 10.018994 5.691440 15 C 5.704695 6.833711 3.156092 10.326838 6.707644 16 C 4.712094 6.398677 1.304333 8.879887 5.969635 17 C 5.998752 8.002770 2.305024 7.760158 7.319206 18 C 5.209796 7.322970 1.376178 6.856056 6.514277 19 C 8.155806 10.294412 6.471120 1.163372 9.010097 20 C 5.577826 7.807469 2.454856 5.389418 6.800964 21 C 6.465011 8.721709 3.724418 4.831549 7.651672 22 C 7.178002 9.432650 4.867730 3.509080 8.254504 23 C 7.109538 9.314028 5.075016 2.592271 8.085183 24 C 6.310926 8.461232 4.238823 3.509214 7.280963 25 C 5.494703 7.669270 2.858276 4.832110 6.598635 26 C 3.955461 4.229449 4.394130 11.252564 4.539599 27 C 4.283724 4.257607 5.156638 11.401317 4.590553 28 C 5.347327 4.780145 6.511547 12.710146 5.399593 29 C 6.047917 5.251589 7.185709 13.808741 6.091079 30 C 5.820418 5.224355 6.662942 13.694752 6.051955 31 C 4.844076 4.732867 5.331291 12.482492 5.326508 32 H 2.100660 2.150703 6.337823 9.554324 1.081679 33 H 3.230893 2.150493 6.104620 12.184569 3.146808 34 H 3.245670 4.995464 1.870687 8.083819 4.361179 35 H 5.084544 6.084251 3.317759 10.924785 6.118692 36 H 6.862820 8.894414 3.349041 7.722185 8.172623 37 H 6.827078 9.044411 4.066042 5.637505 8.043323 38 H 7.998359 10.238877 5.828088 3.490270 9.046027 39 H 6.583351 8.611416 4.881050 3.490887 7.425963 40 H 5.112976 7.166237 2.511535 5.648129 6.184448 41 H 4.070500 4.330618 4.901801 10.585478 4.386835 42 H 6.984910 5.956881 8.262009 14.806539 6.898221 43 H 6.625578 5.913558 7.425713 14.613677 6.835787 44 H 3.262950 3.967108 4.052268 10.891601 4.125073 45 H 2.528185 4.201303 2.746055 9.134575 3.763263 46 H 5.591814 6.854569 2.958825 9.579591 6.576971 47 H 6.618227 7.837111 3.472621 10.541173 7.685545 48 H 6.028579 6.809863 4.157300 11.270439 6.879825 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325134 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953196 2.505703 1.501892 2.481009 17 C 7.163181 4.732701 4.781182 3.914677 4.691752 18 C 6.620818 4.331970 4.226436 3.661897 4.345058 19 C 10.283944 8.883726 8.850379 8.888763 9.227557 20 C 7.323157 5.299769 5.225424 4.916013 5.463376 21 C 8.297299 6.323695 6.461967 6.129583 6.763481 22 C 9.169039 7.399764 7.522645 7.323795 7.871662 23 C 9.172325 7.598252 7.554881 7.514455 7.902485 24 C 8.301200 6.773184 6.532762 6.569447 6.830685 25 C 7.334543 5.583045 5.284161 5.209678 5.523112 26 C 3.186990 2.502847 1.520204 2.534761 3.001301 27 C 3.558678 3.558897 2.529422 3.631764 3.688050 28 C 4.185991 4.691687 3.804271 4.784156 4.697498 29 C 4.493381 5.048922 4.347064 5.135737 5.137933 30 C 4.198647 4.366754 3.844404 4.425712 4.665962 31 C 3.550107 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596355 7.553062 33 H 1.080664 2.847369 3.527438 4.801007 5.821618 34 H 4.367848 2.664208 1.921353 2.471336 3.047983 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081400 5.685948 5.839991 4.953253 5.697588 37 H 8.536314 6.468904 6.753562 6.299204 7.052296 38 H 10.000306 8.254364 8.482526 8.257727 8.857436 39 H 8.558322 7.242872 6.880269 7.044925 7.164084 40 H 6.801317 5.117934 4.578774 4.582144 4.735601 41 H 3.866229 3.802877 2.723067 3.875151 3.838121 42 H 5.317320 6.094078 5.431388 6.189477 6.109229 43 H 4.861312 5.049463 4.694528 5.099566 5.379331 44 H 2.727156 1.090495 2.193534 2.810509 4.225312 45 H 3.309752 1.091109 2.181672 2.753609 4.188534 46 H 5.989650 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032129 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451131 2.424764 25 C 4.148633 3.760448 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201494 6.704822 27 C 4.868683 7.214053 6.515480 10.418053 7.307861 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977098 8.523772 12.808449 9.494577 30 C 5.864867 8.202110 7.933818 12.641159 9.044729 31 C 4.514114 6.830389 6.574634 11.406108 7.713062 32 H 6.760684 7.930244 7.035218 8.807469 7.110777 33 H 5.676588 7.563476 7.156861 11.195685 8.010056 34 H 2.411572 4.130462 3.107315 7.020439 3.705658 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942312 37 H 4.824471 2.746866 2.727993 4.584371 2.163250 38 H 6.862315 5.077542 4.648186 2.673236 3.408985 39 H 6.175243 5.882381 4.631241 2.673440 3.409785 40 H 3.767090 4.026925 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645630 6.838939 42 H 7.644929 10.048612 9.603721 13.823507 10.567166 43 H 6.510230 8.766093 8.639192 13.541787 9.826111 44 H 3.358538 5.079299 4.952742 9.799784 6.063228 45 H 2.559666 3.873051 3.486730 8.044835 4.416087 46 H 2.756277 4.797541 4.168462 8.517322 5.049754 47 H 2.702844 4.532566 4.420773 9.432603 5.596546 48 H 3.435154 5.726782 5.396694 10.188776 6.502491 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967753 8.999349 8.948746 7.848954 6.649166 27 C 8.626410 9.519898 9.267740 8.056529 6.988397 28 C 10.012706 10.904172 10.626536 9.394506 8.353501 29 C 10.779932 11.772540 11.621582 10.443298 9.318884 30 C 10.267463 11.363466 11.376514 10.290895 9.073315 31 C 8.911966 10.034644 10.110560 9.076336 7.823791 32 H 7.870858 8.303504 8.027300 7.276918 6.788532 33 H 9.013802 9.972187 10.032685 9.142587 8.093489 34 H 5.029108 5.919980 5.767523 4.660870 3.470315 35 H 6.798026 8.064150 8.383623 7.524476 6.151318 36 H 2.940066 4.261570 5.278892 5.290526 4.290614 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173512 8.950663 8.566805 7.304548 6.340154 42 H 11.858480 12.838617 12.658133 11.460025 10.359181 43 H 11.003506 12.152392 12.248221 11.207623 9.956464 44 H 7.008762 8.164221 8.485010 7.726928 6.498103 45 H 5.334778 6.432239 6.740328 6.042861 4.862310 46 H 6.414288 7.393183 7.255113 6.088659 4.861362 47 H 6.810868 7.960171 8.092006 7.109726 5.797915 48 H 7.817831 8.910148 8.888492 7.763998 6.487883 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409709 6.183886 6.968707 7.043652 33 H 3.030661 3.512073 3.879360 3.860342 3.416331 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102167 36 H 7.271774 8.289728 9.586771 10.019101 9.199822 37 H 8.272260 9.072983 10.446401 11.099576 10.462144 38 H 9.974965 10.538943 11.924220 12.763888 12.310523 39 H 8.074747 8.095903 9.377901 10.519145 10.509583 40 H 5.839967 6.066713 7.409628 8.421521 8.264756 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740050 3.978426 4.908925 4.961397 4.031805 45 H 3.453183 4.464927 5.683818 6.108720 5.414064 46 H 3.329986 3.685400 4.785853 5.490957 5.257439 47 H 4.009112 4.748893 5.679455 6.002244 5.433258 48 H 2.665061 3.207688 3.966854 4.283289 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361000 0.000000 33 H 2.965041 4.162949 0.000000 34 H 4.428195 4.989127 4.939234 0.000000 35 H 2.822374 7.099865 4.712155 3.477652 0.000000 36 H 7.829594 8.735617 8.487380 5.170397 5.219459 37 H 9.082718 8.330932 9.187290 5.557945 6.815582 38 H 10.966892 9.052499 10.808154 6.942219 8.936790 39 H 9.373926 7.330124 9.424457 4.961409 8.060589 40 H 7.073569 6.440826 7.518560 2.702757 5.604251 41 H 3.371261 5.056073 4.098351 3.176403 4.531536 42 H 3.392062 7.725361 4.622344 6.934255 6.071687 43 H 2.137792 7.847878 3.938389 6.552723 4.573020 44 H 2.798013 5.163448 2.683090 3.642088 2.564055 45 H 4.096692 4.614387 3.792526 2.553048 3.056115 46 H 4.259934 7.311402 6.160076 2.614717 3.063811 47 H 4.433112 8.530626 6.745531 3.861261 2.517165 48 H 3.079325 7.764582 5.621799 3.716568 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324851 0.000000 38 H 4.726923 2.462430 0.000000 39 H 6.304287 4.964000 4.308053 0.000000 40 H 4.757449 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731382 9.990717 7.242125 5.376632 42 H 11.087236 12.184097 13.834454 11.493619 9.442181 43 H 9.715361 11.115009 13.068763 11.478062 9.187953 44 H 5.965132 7.011277 8.965114 8.253674 6.074919 45 H 4.771744 5.428775 7.244231 6.627721 4.575800 46 H 5.813794 6.860504 8.424264 6.308060 3.967218 47 H 5.432617 7.011653 8.900195 7.514946 5.116643 48 H 6.732038 8.111480 9.907128 8.017526 5.634199 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958044 4.510628 0.000000 45 H 4.539421 7.164354 6.068055 1.773115 0.000000 46 H 3.523770 6.454826 6.092445 4.758596 4.400917 47 H 4.916922 6.925442 6.014077 4.910572 4.845286 48 H 3.563210 5.188126 4.585723 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431166494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887080253 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000012 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 2822 2442. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2579 479. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000376 -0.000002963 -0.000001839 2 9 -0.000000508 -0.000001617 -0.000001012 3 9 0.000002157 0.000002567 0.000001260 4 8 0.000000618 0.000000854 0.000000441 5 7 -0.000001994 0.000000713 0.000000862 6 7 -0.000002370 0.000001479 0.000001170 7 7 -0.000002722 0.000002281 0.000001692 8 7 0.000000345 -0.000000940 -0.000000560 9 7 0.000000178 0.000002033 0.000001306 10 6 -0.000002759 0.000002217 0.000002077 11 6 -0.000002593 0.000000922 0.000001183 12 6 -0.000001303 -0.000000282 -0.000000023 13 6 0.000000032 -0.000000146 -0.000000170 14 6 0.000000797 -0.000001230 -0.000001027 15 6 0.000002256 -0.000001214 -0.000001139 16 6 0.000000490 -0.000001750 -0.000001019 17 6 -0.000000214 -0.000002606 -0.000001594 18 6 0.000000105 -0.000001338 -0.000000872 19 6 0.000000143 0.000001462 0.000000918 20 6 -0.000000009 -0.000000585 -0.000000516 21 6 -0.000000675 -0.000001053 -0.000000590 22 6 -0.000000752 -0.000000294 -0.000000067 23 6 0.000000141 0.000000737 0.000000463 24 6 0.000000808 0.000001152 0.000000532 25 6 0.000000708 0.000000502 0.000000166 26 6 0.000000569 0.000000125 -0.000000040 27 6 0.000001109 0.000001210 0.000000651 28 6 0.000001407 0.000001570 0.000000743 29 6 0.000001139 0.000000797 0.000000305 30 6 0.000000401 -0.000000268 -0.000000177 31 6 0.000000161 -0.000000560 -0.000000411 32 1 -0.000002960 0.000003080 0.000002450 33 1 -0.000002286 0.000000704 0.000000815 34 1 0.000000582 0.000000451 0.000000160 35 1 0.000000349 -0.000002019 -0.000001317 36 1 -0.000000729 -0.000003101 -0.000001873 37 1 -0.000001289 -0.000001882 -0.000000941 38 1 -0.000001224 -0.000000641 -0.000000179 39 1 0.000001422 0.000001997 0.000001021 40 1 0.000001367 0.000000738 0.000000278 41 1 0.000001452 0.000001821 0.000000907 42 1 0.000001356 0.000001085 0.000000453 43 1 0.000000139 -0.000000868 -0.000000576 44 1 -0.000001847 -0.000001096 -0.000000278 45 1 -0.000001688 -0.000000638 -0.000000150 46 1 0.000002728 -0.000000448 -0.000000736 47 1 0.000002737 -0.000001960 -0.000001692 48 1 0.000002598 -0.000000999 -0.000001054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003101 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 0.000000208 RMS 0.000000053 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= 2.55D-11 DEPred=-1.08D-11 R=-2.35D+00 Trust test=-2.35D+00 RLast= 6.33D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-5.51969981D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278082D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 -0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 -0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82475 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00001 0.00001 -3.05397 D13 0.09593 0.00000 0.00000 0.00001 0.00001 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00001 -0.00001 2.59040 D16 0.54158 -0.00000 0.00000 -0.00001 -0.00001 0.54157 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70725 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94594 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 -0.00000 -0.00000 -1.10195 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06660 D34 -1.09437 0.00000 0.00000 -0.00000 -0.00000 -1.09438 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11688 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00608 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07742 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81009 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85476 0.00000 0.00000 0.00003 0.00003 2.85480 D74 -0.28468 0.00000 0.00000 0.00003 0.00003 -0.28465 D75 -0.29986 0.00000 0.00000 0.00004 0.00004 -0.29982 D76 2.84388 0.00000 0.00000 0.00004 0.00004 2.84392 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02811 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.709336D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995287 7.984986 6.706999 2 9 0 -2.013255 10.796963 2.824110 3 9 0 2.464995 9.474902 0.055333 4 8 0 1.049348 8.394184 4.508632 5 7 0 1.082636 11.161253 5.094714 6 7 0 2.109833 10.877141 5.921980 7 7 0 2.698308 12.493205 4.451688 8 7 0 -0.529510 7.361457 6.476907 9 7 0 3.814726 4.262552 11.911975 10 6 0 3.050891 11.702708 5.498306 11 6 0 1.451418 12.117196 4.223883 12 6 0 -0.144334 10.404385 5.144987 13 6 0 -0.083829 9.167763 4.205478 14 6 0 -1.387562 8.322388 4.373127 15 6 0 -1.376801 7.100110 3.447923 16 6 0 -1.519751 7.874609 5.800607 17 6 0 -2.201350 7.297028 8.062447 18 6 0 -0.888215 7.035639 7.764944 19 6 0 3.015741 4.734975 11.210637 20 6 0 0.111598 6.450097 8.664308 21 6 0 -0.089929 6.416664 10.052583 22 6 0 0.857125 5.851869 10.892019 23 6 0 2.034205 5.314811 10.349168 24 6 0 2.251437 5.349847 8.964348 25 6 0 1.294788 5.913958 8.134136 26 6 0 0.063571 9.644276 2.769432 27 6 0 1.204416 9.322824 2.034221 28 6 0 1.351651 9.799480 0.739528 29 6 0 0.395577 10.598719 0.128776 30 6 0 -0.747999 10.925735 0.851696 31 6 0 -0.893005 10.448039 2.145215 32 1 0 4.024836 11.739384 5.967471 33 1 0 0.788552 12.504016 3.463085 34 1 0 0.848972 7.941035 5.352918 35 1 0 -2.242250 8.957271 4.125860 36 1 0 -2.739496 7.104867 8.980145 37 1 0 -0.985618 6.851331 10.484961 38 1 0 0.697355 5.831360 11.965101 39 1 0 3.163201 4.933199 8.548636 40 1 0 1.454087 5.936168 7.061433 41 1 0 1.973099 8.705227 2.482050 42 1 0 0.544968 10.954413 -0.884951 43 1 0 -1.528245 11.547354 0.425293 44 1 0 -0.975339 11.056837 4.874956 45 1 0 -0.275449 10.079370 6.178278 46 1 0 -0.498786 6.482918 3.651678 47 1 0 -2.274112 6.495441 3.601929 48 1 0 -1.346569 7.413061 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893713 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621616 4.241520 4.796236 0.000000 5 N 5.414573 3.856539 5.490907 2.828652 0.000000 6 N 5.919718 5.157818 6.042348 3.047500 1.349156 7 N 7.604439 5.265460 5.337839 4.418630 2.190427 8 N 2.553779 5.229448 7.393939 2.726431 4.352922 9 N 9.344762 12.619555 13.021917 8.917802 10.076281 10 C 7.199908 5.798041 5.910360 3.991486 2.080886 11 C 6.558522 3.963123 5.038439 3.755471 1.344683 12 C 4.052321 3.005570 5.794576 2.422959 1.442509 13 C 4.016610 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900325 2.441730 3.831674 15 C 3.744874 3.802754 5.648779 2.947190 5.025300 16 C 1.735205 4.200385 7.172679 2.922230 4.251205 17 C 1.714895 6.302785 9.520073 4.939674 5.875733 18 C 2.541705 6.310714 8.753978 4.025340 5.294816 19 C 8.183997 11.505318 12.133056 7.885010 9.079563 20 C 3.979910 7.584073 9.423502 4.682787 5.989984 21 C 4.700391 8.668162 10.762224 5.995326 6.961789 22 C 6.075004 9.888589 11.538865 6.873715 7.864425 23 C 6.759514 10.151966 11.111029 6.675653 7.918059 24 C 6.290286 9.249929 9.819992 5.528690 7.079026 25 C 4.972990 7.936200 8.905997 4.399550 6.067718 26 C 5.254930 2.375896 3.627928 2.357817 2.957474 27 C 6.423563 3.626350 2.351210 2.647475 3.572292 28 C 7.602563 4.082039 1.346480 4.033905 4.571044 29 C 7.848731 3.620304 2.356024 4.946770 5.044704 30 C 6.926967 2.346885 3.614200 4.797122 4.627083 31 C 5.594291 1.355584 4.073177 3.684670 3.620964 32 H 7.995283 6.872221 6.520304 4.708727 3.122896 33 H 6.727707 3.342520 4.857857 4.248753 2.133473 34 H 4.076003 4.769019 5.747059 0.978935 3.238993 35 H 2.859139 2.265273 6.244622 3.361279 4.105008 36 H 2.450966 7.214968 10.599815 6.001009 6.794081 37 H 4.426844 8.678289 11.294557 6.499077 7.204712 38 H 6.776530 10.749992 12.579449 7.892458 8.703931 39 H 7.115618 9.692761 9.656643 5.724371 7.419366 40 H 4.911233 7.321522 7.913913 3.566854 5.595308 41 H 6.561539 4.514795 2.592937 2.248799 3.694726 42 H 8.887553 4.508484 2.599922 5.991654 6.007351 43 H 7.369023 2.559813 4.514188 5.767159 5.363699 44 H 4.107657 2.313174 6.129207 3.365007 2.072307 45 H 3.473256 3.845173 6.735420 2.717105 2.046700 46 H 4.221814 4.646447 5.538020 2.604615 5.144907 47 H 3.518565 4.379057 6.626815 3.933538 5.938516 48 H 4.646171 3.474806 4.927618 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431039 6.391804 0.000000 9 N 9.085124 11.164494 7.616794 0.000000 10 C 1.321610 1.358165 5.711689 9.852640 0.000000 11 C 2.203357 1.322124 5.622922 11.242216 2.086688 12 C 2.430738 3.595058 3.343917 9.959337 3.466979 13 C 3.268105 4.342749 2.936113 9.932266 4.233654 14 C 4.599726 5.839197 2.466887 10.018997 5.691437 15 C 5.704694 6.833705 3.156097 10.326852 6.707640 16 C 4.712092 6.398675 1.304333 8.879888 5.969632 17 C 5.998758 8.002779 2.305024 7.760159 7.319212 18 C 5.209793 7.322967 1.376178 6.856057 6.514272 19 C 8.155781 10.294382 6.471122 1.163372 9.010065 20 C 5.577815 7.807457 2.454857 5.389420 6.800951 21 C 6.465036 8.721734 3.724423 4.831549 7.651696 22 C 7.178017 9.432665 4.867734 3.509080 8.254518 23 C 7.109516 9.314002 5.075017 2.592271 8.085155 24 C 6.310866 8.461168 4.238821 3.509214 7.280894 25 C 5.494644 7.669210 2.858273 4.832111 6.598570 26 C 3.955465 4.229446 4.394130 11.252564 4.539601 27 C 4.283731 4.257602 5.156638 11.401319 4.590556 28 C 5.347336 4.780143 6.511547 12.710149 5.399599 29 C 6.047926 5.251591 7.185710 13.808743 6.091087 30 C 5.820425 5.224359 6.662943 13.694752 6.051961 31 C 4.844082 4.732869 5.331292 12.482491 5.326513 32 H 2.100660 2.150703 6.337811 9.554281 1.081679 33 H 3.230893 2.150493 6.104615 12.184547 3.146807 34 H 3.245662 4.995449 1.870689 8.083821 4.361166 35 H 5.084543 6.084251 3.317759 10.924785 6.118691 36 H 6.862828 8.894426 3.349041 7.722189 8.172633 37 H 6.827134 9.044470 4.066050 5.637504 8.043382 38 H 7.998394 10.238914 5.828093 3.490270 9.046065 39 H 6.583263 8.611318 4.881046 3.490888 7.425859 40 H 5.112882 7.166142 2.511528 5.648129 6.184345 41 H 4.070507 4.330609 4.901801 10.585482 4.386836 42 H 6.984919 5.956884 8.262009 14.806540 6.898230 43 H 6.625585 5.913564 7.425715 14.613676 6.835795 44 H 3.262949 3.967113 4.052265 10.891587 4.125075 45 H 2.528181 4.201303 2.746048 9.134560 3.763260 46 H 5.591811 6.854558 2.958833 9.579609 6.576963 47 H 6.618225 7.837106 3.472624 10.541186 7.685541 48 H 6.028582 6.809859 4.157305 11.270454 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325129 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811376 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953198 2.505705 1.501892 2.481009 17 C 7.163191 4.732711 4.781187 3.914677 4.691747 18 C 6.620817 4.331972 4.226439 3.661898 4.345060 19 C 10.283921 8.883715 8.850378 8.888766 9.227569 20 C 7.323149 5.299766 5.225425 4.916014 5.463381 21 C 8.297323 6.323716 6.461982 6.129589 6.763481 22 C 9.169054 7.399778 7.522658 7.323800 7.871665 23 C 9.172306 7.598243 7.554881 7.514458 7.902496 24 C 8.301148 6.773152 6.532748 6.569446 6.830701 25 C 7.334492 5.583012 5.284145 5.209676 5.523128 26 C 3.186986 2.502848 1.520204 2.534761 3.001300 27 C 3.558672 3.558899 2.529422 3.631762 3.688046 28 C 4.185987 4.691689 3.804271 4.784154 4.697494 29 C 4.493381 5.048925 4.347065 5.135736 5.137930 30 C 4.198650 4.366756 3.844404 4.425712 4.665961 31 C 3.550109 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454288 5.157421 6.596351 7.553057 33 H 1.080664 2.847370 3.527433 4.801006 5.821613 34 H 4.367835 2.664205 1.921353 2.471337 3.047987 35 H 4.861885 2.744815 2.170122 1.093028 2.158158 36 H 8.081413 5.685959 5.839996 4.953252 5.697582 37 H 8.536368 6.468947 6.753591 6.299213 7.052292 38 H 10.000340 8.254390 8.482545 8.257734 8.857436 39 H 8.558242 7.242823 6.880244 7.044922 7.164105 40 H 6.801235 5.117878 4.578740 4.582139 4.735625 41 H 3.866221 3.802879 2.723067 3.875148 3.838116 42 H 5.317321 6.094081 5.431388 6.189476 6.109226 43 H 4.861317 5.049465 4.694528 5.099567 5.379331 44 H 2.727161 1.090495 2.193534 2.810511 4.225315 45 H 3.309753 1.091108 2.181671 2.753607 4.188533 46 H 5.989641 4.211117 2.772593 2.166578 1.092407 47 H 6.772779 4.711350 3.507551 2.172200 1.092936 48 H 5.768925 4.233533 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692691 0.000000 20 C 3.590449 2.535598 1.466745 4.226048 0.000000 21 C 4.716916 3.032125 2.500736 3.716767 1.403224 22 C 5.971893 4.410129 3.771753 2.451243 2.424125 23 C 6.314474 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942899 3.760037 2.451131 2.424764 25 C 4.148631 3.760452 2.481929 3.717060 1.403020 26 C 3.850540 6.217350 5.715420 10.201495 6.704823 27 C 4.868683 7.214055 6.515481 10.418055 7.307863 28 C 6.128997 8.515352 7.874788 11.750001 8.692424 29 C 6.577152 8.977100 8.523774 12.808451 9.494579 30 C 5.864869 8.202113 7.933820 12.641159 9.044730 31 C 4.514116 6.830393 6.574637 11.406107 7.713063 32 H 6.760680 7.930249 7.035212 8.807430 7.110761 33 H 5.676590 7.563488 7.156862 11.195665 8.010051 34 H 2.411574 4.130467 3.107319 7.020440 3.705661 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611674 2.942314 37 H 4.824476 2.746857 2.727994 4.584370 2.163250 38 H 6.862318 5.077537 4.648186 2.673236 3.408985 39 H 6.175241 5.882386 4.631241 2.673441 3.409786 40 H 3.767087 4.026932 2.681444 4.593204 2.153046 41 H 4.889043 7.109843 6.235672 9.645633 6.838941 42 H 7.644930 10.048615 9.603723 13.823509 10.567168 43 H 6.510233 8.766097 8.639195 13.541786 9.826112 44 H 3.358541 5.079308 4.952743 9.799772 6.063224 45 H 2.559668 3.873062 3.486731 8.044820 4.416081 46 H 2.756278 4.797539 4.168466 8.517339 5.049763 47 H 2.702841 4.532555 4.420772 9.432615 5.596549 48 H 3.435153 5.726777 5.396696 10.188789 6.502496 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410826 1.386597 0.000000 26 C 7.967769 8.999362 8.948746 7.848940 6.649152 27 C 8.626425 9.519912 9.267742 8.056516 6.988383 28 C 10.012722 10.904186 10.626538 9.394494 8.353487 29 C 10.779947 11.772554 11.621583 10.443286 9.318871 30 C 10.267478 11.363478 11.376515 10.290883 9.073303 31 C 8.911980 10.034656 10.110560 9.076324 7.823778 32 H 7.870883 8.303518 8.027267 7.276841 6.788461 33 H 9.013826 9.972203 10.032669 9.142541 8.093445 34 H 5.029125 5.919994 5.767525 4.660857 3.470298 35 H 6.798030 8.064153 8.383623 7.524473 6.151314 36 H 2.940059 4.261566 5.278896 5.290534 4.290622 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413705 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173529 8.950678 8.566807 7.304535 6.340139 42 H 11.858496 12.838631 12.658135 11.460013 10.359168 43 H 11.003520 12.152403 12.248221 11.207611 9.956452 44 H 7.008779 8.164232 8.484999 7.726898 6.498072 45 H 5.334798 6.432251 6.740315 6.042825 4.862272 46 H 6.414291 7.393190 7.255128 6.088681 4.861384 47 H 6.810859 7.960167 8.092016 7.109748 5.797937 48 H 7.817834 8.910153 8.888504 7.764014 6.487898 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726731 2.397744 1.386510 32 H 5.505320 5.409713 6.183893 6.968716 7.043659 33 H 3.030654 3.512062 3.879350 3.860337 3.416330 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048220 5.009261 5.062526 4.102169 36 H 7.271777 8.289730 9.586772 10.019103 9.199825 37 H 8.272287 9.073011 10.446429 11.099604 10.462171 38 H 9.974986 10.538966 11.924243 12.763909 12.310543 39 H 8.074723 8.095878 9.377877 10.519121 10.509560 40 H 5.839937 6.066681 7.409599 8.421494 8.264731 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740054 3.978430 4.908930 4.961402 4.031809 45 H 3.453184 4.464927 5.683819 6.108722 5.414066 46 H 3.329983 3.685393 4.785845 5.490951 5.257435 47 H 4.009112 4.748890 5.679452 6.002243 5.433259 48 H 2.665062 3.207686 3.966852 4.283287 3.885555 31 32 33 34 35 31 C 0.000000 32 H 6.361005 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989113 4.939222 0.000000 35 H 2.822376 7.099863 4.712158 3.477652 0.000000 36 H 7.829598 8.735625 8.487395 5.170402 5.219457 37 H 9.082745 8.330993 9.187343 5.557972 6.815590 38 H 10.966911 9.052538 10.808188 6.942239 8.936794 39 H 9.373904 7.330006 9.424386 4.961385 8.060583 40 H 7.073543 6.440716 7.518488 2.702717 5.604245 41 H 3.371261 5.056075 4.098338 3.176402 4.531534 42 H 3.392062 7.725371 4.622340 6.934254 6.071688 43 H 2.137792 7.847887 3.938392 6.552724 4.573022 44 H 2.798017 5.163449 2.683097 3.642085 2.564057 45 H 4.096693 4.614384 3.792529 2.553042 3.056114 46 H 4.259932 7.311394 6.160066 2.614722 3.063811 47 H 4.433114 8.530620 6.745529 3.861264 2.517166 48 H 3.079325 7.764581 5.621794 3.716574 2.482325 36 37 38 39 40 36 H 0.000000 37 H 2.324830 0.000000 38 H 4.726915 2.462428 0.000000 39 H 6.304298 4.963999 4.308053 0.000000 40 H 4.757462 4.302352 4.962821 2.477659 0.000000 41 H 8.185043 8.731410 9.990740 7.242099 5.376598 42 H 11.087238 12.184125 13.834477 11.493596 9.442156 43 H 9.715365 11.115035 13.068781 11.478040 9.187930 44 H 5.965141 7.011316 8.965137 8.253628 6.074870 45 H 4.771756 5.428821 7.244257 6.627669 4.575738 46 H 5.813791 6.860502 8.424267 6.308088 3.967250 47 H 5.432605 7.011634 8.900184 7.514978 5.116681 48 H 6.732032 8.111479 9.907131 8.017546 5.634220 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510633 0.000000 45 H 4.539421 7.164356 6.068057 1.773115 0.000000 46 H 3.523762 6.454820 6.092442 4.758597 4.400915 47 H 4.916918 6.925441 6.014080 4.910575 4.845284 48 H 3.563209 5.188124 4.585722 4.419879 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432687371 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888601168 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000016 -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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 3531 3319. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1110. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2254 856. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000078 -0.000003066 -0.000001935 2 9 -0.000000489 -0.000001647 -0.000000895 3 9 0.000002065 0.000002605 0.000001307 4 8 0.000000628 0.000000622 0.000000283 5 7 -0.000002068 0.000000734 0.000000643 6 7 -0.000002145 0.000001440 0.000001417 7 7 -0.000003017 0.000002098 0.000001911 8 7 0.000000510 -0.000000828 -0.000000636 9 7 0.000000109 0.000002073 0.000001231 10 6 -0.000002698 0.000002307 0.000001850 11 6 -0.000002236 0.000001297 0.000001072 12 6 -0.000001588 -0.000000442 0.000000036 13 6 0.000000251 -0.000000181 -0.000000110 14 6 0.000000710 -0.000001417 -0.000000898 15 6 0.000002360 -0.000001140 -0.000001119 16 6 0.000000267 -0.000001502 -0.000001176 17 6 -0.000000446 -0.000002477 -0.000001478 18 6 -0.000000030 -0.000001413 -0.000000903 19 6 0.000000214 0.000001412 0.000000993 20 6 0.000000061 -0.000000701 -0.000000332 21 6 -0.000000672 -0.000000982 -0.000000503 22 6 -0.000000616 -0.000000333 -0.000000106 23 6 -0.000000023 0.000000814 0.000000423 24 6 0.000000821 0.000001131 0.000000547 25 6 0.000000823 0.000000385 0.000000156 26 6 0.000000434 0.000000176 0.000000052 27 6 0.000001211 0.000001254 0.000000536 28 6 0.000001522 0.000001499 0.000000732 29 6 0.000001081 0.000000829 0.000000341 30 6 0.000000479 -0.000000267 -0.000000308 31 6 0.000000106 -0.000000593 -0.000000317 32 1 -0.000003056 0.000003084 0.000002453 33 1 -0.000002321 0.000000632 0.000000831 34 1 0.000000529 0.000000456 0.000000233 35 1 0.000000348 -0.000001993 -0.000001344 36 1 -0.000000660 -0.000003149 -0.000001852 37 1 -0.000001292 -0.000001808 -0.000000959 38 1 -0.000001209 -0.000000604 -0.000000192 39 1 0.000001386 0.000001950 0.000001020 40 1 0.000001326 0.000000719 0.000000203 41 1 0.000001455 0.000001823 0.000000911 42 1 0.000001354 0.000001082 0.000000464 43 1 0.000000142 -0.000000874 -0.000000580 44 1 -0.000001830 -0.000000974 -0.000000418 45 1 -0.000001748 -0.000000613 -0.000000058 46 1 0.000002700 -0.000000454 -0.000000746 47 1 0.000002727 -0.000001963 -0.000001704 48 1 0.000002602 -0.000000999 -0.000001077 ------------------------------------------------------------------- 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 0.000000193 RMS 0.000000047 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= -2.05D-11 DEPred=-1.71D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-4.10271572D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278069D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 -0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89459 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82475 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09594 -0.00000 0.00000 -0.00001 -0.00001 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00001 0.00001 2.59041 D16 0.54157 0.00000 0.00000 0.00001 0.00001 0.54158 D17 1.48099 -0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70725 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94594 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10195 0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06660 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09438 -0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11688 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14163 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80525 D65 -1.81009 -0.00000 0.00000 -0.00001 -0.00001 -1.81010 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27574 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86784 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85480 -0.00000 0.00000 -0.00003 -0.00003 2.85477 D74 -0.28465 -0.00000 0.00000 -0.00003 -0.00003 -0.28468 D75 -0.29982 -0.00000 0.00000 -0.00003 -0.00003 -0.29985 D76 2.84392 -0.00000 0.00000 -0.00003 -0.00003 2.84389 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02811 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 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 0.000023 0.000004 NO Predicted change in Energy=-1.195541D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995282 7.984994 6.707001 2 9 0 -2.013256 10.796953 2.824106 3 9 0 2.465007 9.474911 0.055340 4 8 0 1.049351 8.394186 4.508636 5 7 0 1.082627 11.161262 5.094712 6 7 0 2.109826 10.877155 5.921978 7 7 0 2.698286 12.493230 4.451691 8 7 0 -0.529508 7.361454 6.476907 9 7 0 3.814719 4.262526 11.911967 10 6 0 3.050877 11.702732 5.498306 11 6 0 1.451400 12.117211 4.223885 12 6 0 -0.144339 10.404386 5.144985 13 6 0 -0.083827 9.167762 4.205479 14 6 0 -1.387558 8.322384 4.373126 15 6 0 -1.376790 7.100104 3.447924 16 6 0 -1.519748 7.874608 5.800607 17 6 0 -2.201344 7.297038 8.062450 18 6 0 -0.888212 7.035641 7.764945 19 6 0 3.015736 4.734955 11.210631 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089910 6.416696 10.052586 22 6 0 0.857142 5.851895 10.892021 23 6 0 2.034202 5.314798 10.349164 24 6 0 2.251415 5.349799 8.964340 25 6 0 1.294769 5.913917 8.134130 26 6 0 0.063575 9.644275 2.769433 27 6 0 1.204423 9.322828 2.034226 28 6 0 1.351660 9.799484 0.739532 29 6 0 0.395583 10.598719 0.128778 30 6 0 -0.747996 10.925729 0.851695 31 6 0 -0.893003 10.448033 2.145213 32 1 0 4.024822 11.739416 5.967471 33 1 0 0.788530 12.504027 3.463089 34 1 0 0.848974 7.941035 5.352921 35 1 0 -2.242247 8.957263 4.125856 36 1 0 -2.739489 7.104879 8.980150 37 1 0 -0.985582 6.851396 10.484967 38 1 0 0.697387 5.831414 11.965105 39 1 0 3.163164 4.933121 8.548625 40 1 0 1.454053 5.936103 7.061424 41 1 0 1.973108 8.705235 2.482057 42 1 0 0.544974 10.954413 -0.884949 43 1 0 -1.528244 11.547344 0.425290 44 1 0 -0.975346 11.056834 4.874949 45 1 0 -0.275456 10.079374 6.178278 46 1 0 -0.498774 6.482914 3.651685 47 1 0 -2.274101 6.495434 3.601927 48 1 0 -1.346554 7.413053 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893705 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621612 4.241520 4.796238 0.000000 5 N 5.414563 3.856535 5.490904 2.828657 0.000000 6 N 5.919712 5.157814 6.042341 3.047504 1.349156 7 N 7.604428 5.265455 5.337843 4.418642 2.190427 8 N 2.553779 5.229446 7.393939 2.726430 4.352928 9 N 9.344761 12.619557 13.021916 8.917801 10.076301 10 C 7.199900 5.798036 5.910356 3.991495 2.080886 11 C 6.558511 3.963118 5.038444 3.755482 1.344683 12 C 4.052311 3.005568 5.794575 2.422961 1.442510 13 C 4.016606 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900326 2.441730 3.831674 15 C 3.744880 3.802752 5.648782 2.947188 5.025300 16 C 1.735204 4.200381 7.172680 2.922229 4.251204 17 C 1.714895 6.302779 9.520073 4.939671 5.875727 18 C 2.541705 6.310711 8.753977 4.025337 5.294817 19 C 8.183995 11.505319 12.133055 7.885010 9.079581 20 C 3.979910 7.584071 9.423501 4.682785 5.989991 21 C 4.700392 8.668150 10.762212 5.995312 6.961771 22 C 6.075004 9.888581 11.538853 6.873703 7.864414 23 C 6.759512 10.151967 11.111028 6.675652 7.918074 24 C 6.290284 9.249939 9.820003 5.528702 7.079067 25 C 4.972987 7.936209 8.906009 4.399565 6.067759 26 C 5.254927 2.375896 3.627928 2.357818 2.957472 27 C 6.423562 3.626350 2.351210 2.647476 3.572290 28 C 7.602562 4.082040 1.346480 4.033906 4.571040 29 C 7.848729 3.620304 2.356024 4.946770 5.044699 30 C 6.926963 2.346885 3.614200 4.797123 4.627078 31 C 5.594286 1.355584 4.073177 3.684670 3.620960 32 H 7.995276 6.872217 6.520299 4.708735 3.122896 33 H 6.727693 3.342515 4.857867 4.248764 2.133473 34 H 4.075999 4.769018 5.747060 0.978935 3.239000 35 H 2.859139 2.265269 6.244622 3.361279 4.105007 36 H 2.450968 7.214964 10.599815 6.001005 6.794074 37 H 4.426846 8.678267 11.294535 6.499052 7.204670 38 H 6.776532 10.749978 12.579430 7.892440 8.703907 39 H 7.115614 9.692779 9.656665 5.724394 7.419426 40 H 4.911228 7.321541 7.913938 3.566887 5.595373 41 H 6.561539 4.514795 2.592937 2.248800 3.694725 42 H 8.887551 4.508484 2.599922 5.991654 6.007346 43 H 7.369018 2.559814 4.514188 5.767159 5.363694 44 H 4.107646 2.313170 6.129204 3.365008 2.072306 45 H 3.473245 3.845170 6.735420 2.717108 2.046701 46 H 4.221818 4.646447 5.538027 2.604615 5.144910 47 H 3.518576 4.379053 6.626817 3.933537 5.938517 48 H 4.646178 3.474806 4.927619 3.338423 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431048 6.391814 0.000000 9 N 9.085150 11.164525 7.616793 0.000000 10 C 1.321610 1.358165 5.711700 9.852673 0.000000 11 C 2.203357 1.322123 5.622929 11.242240 2.086688 12 C 2.430738 3.595058 3.343920 9.959348 3.466979 13 C 3.268104 4.342754 2.936113 9.932268 4.233656 14 C 4.599728 5.839200 2.466886 10.018994 5.691440 15 C 5.704695 6.833711 3.156093 10.326840 6.707644 16 C 4.712094 6.398677 1.304333 8.879887 5.969635 17 C 5.998754 8.002773 2.305024 7.760158 7.319208 18 C 5.209797 7.322970 1.376178 6.856057 6.514277 19 C 8.155805 10.294411 6.471120 1.163372 9.010095 20 C 5.577826 7.807469 2.454856 5.389419 6.800964 21 C 6.465018 8.721716 3.724419 4.831549 7.651679 22 C 7.178007 9.432656 4.867731 3.509080 8.254510 23 C 7.109537 9.314027 5.075016 2.592271 8.085181 24 C 6.310918 8.461224 4.238822 3.509214 7.280954 25 C 5.494695 7.669262 2.858276 4.832110 6.598626 26 C 3.955461 4.229449 4.394130 11.252565 4.539600 27 C 4.283726 4.257607 5.156638 11.401319 4.590555 28 C 5.347329 4.780146 6.511547 12.710148 5.399594 29 C 6.047919 5.251590 7.185709 13.808743 6.091081 30 C 5.820419 5.224356 6.662942 13.694753 6.051955 31 C 4.844077 4.732867 5.331291 12.482492 5.326509 32 H 2.100660 2.150703 6.337823 9.554321 1.081679 33 H 3.230893 2.150493 6.104620 12.184568 3.146808 34 H 3.245670 4.995463 1.870687 8.083820 4.361178 35 H 5.084544 6.084250 3.317759 10.924785 6.118692 36 H 6.862823 8.894418 3.349041 7.722186 8.172627 37 H 6.827090 9.044424 4.066044 5.637505 8.043336 38 H 7.998368 10.238886 5.828089 3.490270 9.046037 39 H 6.583338 8.611402 4.881049 3.490887 7.425947 40 H 5.112962 7.166223 2.511534 5.648129 6.184432 41 H 4.070502 4.330618 4.901801 10.585480 4.386837 42 H 6.984911 5.956882 8.262009 14.806540 6.898223 43 H 6.625578 5.913558 7.425713 14.613678 6.835788 44 H 3.262949 3.967109 4.052267 10.891600 4.125073 45 H 2.528184 4.201303 2.746054 9.134574 3.763262 46 H 5.591814 6.854568 2.958827 9.579593 6.576970 47 H 6.618228 7.837110 3.472622 10.541175 7.685545 48 H 6.028580 6.809862 4.157301 11.270441 6.879825 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325134 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811380 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953196 2.505703 1.501892 2.481009 17 C 7.163183 4.732704 4.781183 3.914677 4.691750 18 C 6.620819 4.331971 4.226437 3.661897 4.345058 19 C 10.283943 8.883726 8.850380 8.888764 9.227559 20 C 7.323157 5.299769 5.225424 4.916013 5.463376 21 C 8.297305 6.323700 6.461970 6.129584 6.763480 22 C 9.169044 7.399767 7.522648 7.323796 7.871662 23 C 9.172324 7.598251 7.554882 7.514455 7.902487 24 C 8.301193 6.773179 6.532760 6.569447 6.830687 25 C 7.334536 5.583040 5.284158 5.209678 5.523115 26 C 3.186990 2.502847 1.520204 2.534761 3.001301 27 C 3.558678 3.558897 2.529422 3.631764 3.688049 28 C 4.185991 4.691687 3.804271 4.784155 4.697497 29 C 4.493381 5.048922 4.347064 5.135736 5.137932 30 C 4.198647 4.366754 3.844404 4.425711 4.665961 31 C 3.550107 3.092092 2.557060 3.118744 3.624876 32 H 3.131345 4.454289 5.157423 6.596355 7.553062 33 H 1.080664 2.847369 3.527438 4.801007 5.821617 34 H 4.367847 2.664208 1.921353 2.471336 3.047984 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081404 5.685951 5.839992 4.953252 5.697587 37 H 8.536325 6.468913 6.753568 6.299205 7.052295 38 H 10.000314 8.254370 8.482530 8.257729 8.857436 39 H 8.558310 7.242864 6.880265 7.044925 7.164087 40 H 6.801304 5.117924 4.578768 4.582143 4.735605 41 H 3.866229 3.802878 2.723067 3.875150 3.838119 42 H 5.317320 6.094078 5.431388 6.189476 6.109228 43 H 4.861312 5.049463 4.694528 5.099566 5.379331 44 H 2.727156 1.090495 2.193534 2.810510 4.225313 45 H 3.309753 1.091109 2.181672 2.753609 4.188534 46 H 5.989649 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768927 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716914 3.032128 2.500736 3.716767 1.403224 22 C 5.971891 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451131 2.424764 25 C 4.148632 3.760448 2.481928 3.717060 1.403020 26 C 3.850539 6.217348 5.715418 10.201495 6.704822 27 C 4.868683 7.214053 6.515480 10.418054 7.307862 28 C 6.128997 8.515351 7.874787 11.750001 8.692423 29 C 6.577151 8.977098 8.523773 12.808451 9.494578 30 C 5.864867 8.202110 7.933818 12.641160 9.044729 31 C 4.514114 6.830389 6.574635 11.406108 7.713062 32 H 6.760684 7.930246 7.035219 8.807466 7.110777 33 H 5.676589 7.563479 7.156862 11.195684 8.010057 34 H 2.411573 4.130463 3.107316 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824472 2.746864 2.727993 4.584371 2.163250 38 H 6.862316 5.077541 4.648186 2.673236 3.408985 39 H 6.175242 5.882382 4.631241 2.673440 3.409785 40 H 3.767089 4.026926 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645632 6.838940 42 H 7.644929 10.048613 9.603721 13.823509 10.567167 43 H 6.510230 8.766093 8.639192 13.541787 9.826111 44 H 3.358538 5.079301 4.952742 9.799783 6.063228 45 H 2.559667 3.873054 3.486731 8.044833 4.416087 46 H 2.756277 4.797540 4.168462 8.517325 5.049755 47 H 2.702843 4.532563 4.420773 9.432605 5.596546 48 H 3.435154 5.726781 5.396694 10.188778 6.502491 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967756 8.999352 8.948746 7.848952 6.649164 27 C 8.626413 9.519901 9.267742 8.056528 6.988395 28 C 10.012709 10.904175 10.626537 9.394505 8.353499 29 C 10.779935 11.772543 11.621583 10.443296 9.318883 30 C 10.267466 11.363468 11.376515 10.290893 9.073313 31 C 8.911968 10.034647 10.110561 9.076334 7.823789 32 H 7.870866 8.303511 8.027299 7.276909 6.788523 33 H 9.013808 9.972191 10.032684 9.142581 8.093482 34 H 5.029112 5.919983 5.767524 4.660868 3.470312 35 H 6.798027 8.064150 8.383623 7.524476 6.151318 36 H 2.940065 4.261569 5.278893 5.290527 4.290615 37 H 1.085424 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150504 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173516 8.950666 8.566806 7.304547 6.340152 42 H 11.858483 12.838620 12.658134 11.460024 10.359179 43 H 11.003508 12.152394 12.248222 11.207621 9.956462 44 H 7.008766 8.164224 8.485009 7.726924 6.498098 45 H 5.334782 6.432242 6.740326 6.042855 4.862304 46 H 6.414288 7.393184 7.255115 6.088662 4.861365 47 H 6.810866 7.960170 8.092007 7.109730 5.797919 48 H 7.817831 8.910149 8.888494 7.764000 6.487885 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505319 5.409710 6.183888 6.968709 7.043652 33 H 3.030660 3.512072 3.879359 3.860342 3.416331 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762007 4.048221 5.009260 5.062525 4.102167 36 H 7.271775 8.289729 9.586771 10.019101 9.199822 37 H 8.272265 9.072989 10.446407 11.099581 10.462149 38 H 9.974970 10.538948 11.924225 12.763892 12.310527 39 H 8.074743 8.095900 9.377898 10.519141 10.509579 40 H 5.839962 6.066708 7.409623 8.421516 8.264752 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961397 4.031805 45 H 3.453183 4.464927 5.683819 6.108720 5.414064 46 H 3.329986 3.685399 4.785851 5.490956 5.257438 47 H 4.009112 4.748892 5.679453 6.002244 5.433258 48 H 2.665061 3.207687 3.966853 4.283288 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361000 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989126 4.939232 0.000000 35 H 2.822374 7.099865 4.712155 3.477652 0.000000 36 H 7.829594 8.735621 8.487384 5.170398 5.219459 37 H 9.082723 8.330946 9.187300 5.557950 6.815584 38 H 10.966895 9.052510 10.808162 6.942223 8.936791 39 H 9.373923 7.330107 9.424446 4.961406 8.060588 40 H 7.073564 6.440810 7.518548 2.702750 5.604250 41 H 3.371261 5.056075 4.098350 3.176403 4.531535 42 H 3.392062 7.725363 4.622344 6.934255 6.071687 43 H 2.137792 7.847879 3.938389 6.552723 4.573020 44 H 2.798013 5.163448 2.683091 3.642087 2.564055 45 H 4.096692 4.614387 3.792526 2.553047 3.056115 46 H 4.259934 7.311402 6.160075 2.614718 3.063811 47 H 4.433112 8.530626 6.745530 3.861262 2.517165 48 H 3.079325 7.764582 5.621798 3.716569 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726922 2.462430 0.000000 39 H 6.304289 4.964000 4.308053 0.000000 40 H 4.757451 4.302352 4.962821 2.477660 0.000000 41 H 8.185043 8.731388 9.990722 7.242122 5.376627 42 H 11.087236 12.184102 13.834459 11.493616 9.442177 43 H 9.715362 11.115013 13.068766 11.478059 9.187949 44 H 5.965134 7.011284 8.965119 8.253667 6.074911 45 H 4.771747 5.428784 7.244237 6.627713 4.575789 46 H 5.813793 6.860503 8.424264 6.308064 3.967223 47 H 5.432614 7.011650 8.900192 7.514951 5.116650 48 H 6.732037 8.111480 9.907128 8.017529 5.634202 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958045 4.510629 0.000000 45 H 4.539421 7.164354 6.068055 1.773115 0.000000 46 H 3.523768 6.454824 6.092445 4.758596 4.400917 47 H 4.916921 6.925441 6.014077 4.910572 4.845286 48 H 3.563209 5.188125 4.585722 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8430707284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7886621072 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000012 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2390 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2373. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2768 367. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000295 -0.000002991 -0.000001822 2 9 -0.000000560 -0.000001605 -0.000000989 3 9 0.000002131 0.000002577 0.000001279 4 8 0.000000623 0.000000866 0.000000432 5 7 -0.000002126 0.000000560 0.000000909 6 7 -0.000002326 0.000001467 0.000001202 7 7 -0.000002656 0.000002159 0.000001864 8 7 0.000000413 -0.000000927 -0.000000687 9 7 0.000000164 0.000002045 0.000001293 10 6 -0.000002748 0.000002396 0.000001895 11 6 -0.000002447 0.000001047 0.000001163 12 6 -0.000001312 -0.000000334 -0.000000001 13 6 0.000000025 -0.000000180 -0.000000142 14 6 0.000000782 -0.000001232 -0.000000990 15 6 0.000002252 -0.000001196 -0.000001128 16 6 0.000000426 -0.000001720 -0.000001042 17 6 -0.000000355 -0.000002569 -0.000001591 18 6 0.000000047 -0.000001322 -0.000000839 19 6 0.000000057 0.000001511 0.000000844 20 6 0.000000038 -0.000000614 -0.000000451 21 6 -0.000000715 -0.000001034 -0.000000534 22 6 -0.000000665 -0.000000339 -0.000000095 23 6 0.000000197 0.000000702 0.000000483 24 6 0.000000821 0.000001130 0.000000646 25 6 0.000000769 0.000000472 0.000000123 26 6 0.000000550 0.000000133 0.000000001 27 6 0.000001155 0.000001207 0.000000603 28 6 0.000001423 0.000001578 0.000000715 29 6 0.000001123 0.000000794 0.000000335 30 6 0.000000423 -0.000000272 -0.000000201 31 6 0.000000189 -0.000000540 -0.000000477 32 1 -0.000003012 0.000003062 0.000002442 33 1 -0.000002348 0.000000707 0.000000767 34 1 0.000000579 0.000000447 0.000000174 35 1 0.000000355 -0.000002028 -0.000001317 36 1 -0.000000706 -0.000003102 -0.000001878 37 1 -0.000001276 -0.000001859 -0.000000950 38 1 -0.000001222 -0.000000618 -0.000000176 39 1 0.000001394 0.000001987 0.000001016 40 1 0.000001348 0.000000731 0.000000256 41 1 0.000001459 0.000001817 0.000000918 42 1 0.000001355 0.000001082 0.000000460 43 1 0.000000143 -0.000000874 -0.000000571 44 1 -0.000001863 -0.000001079 -0.000000299 45 1 -0.000001687 -0.000000624 -0.000000149 46 1 0.000002736 -0.000000458 -0.000000737 47 1 0.000002741 -0.000001958 -0.000001695 48 1 0.000002599 -0.000000999 -0.000001059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003102 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 0.000000037 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= -3.41D-11 DEPred=-1.20D-11 R= 2.85D+00 Trust test= 2.85D+00 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.99169001D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278081D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89459 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09593 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00000 -0.00000 2.59040 D16 0.54158 -0.00000 0.00000 -0.00000 -0.00000 0.54157 D17 1.48100 0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94594 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06660 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09438 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11688 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 -0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 -0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00000 0.00000 2.33833 D64 -0.80525 0.00000 0.00000 0.00000 0.00000 -0.80525 D65 -1.81010 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00000 0.00000 1.32951 D67 0.27574 0.00000 0.00000 0.00000 0.00000 0.27574 D68 -2.86784 0.00000 0.00000 0.00000 0.00000 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00002 0.00002 2.85479 D74 -0.28468 0.00000 0.00000 0.00002 0.00002 -0.28466 D75 -0.29985 0.00000 0.00000 0.00002 0.00002 -0.29983 D76 2.84389 0.00000 0.00000 0.00002 0.00002 2.84391 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 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 0.000013 0.000004 NO Predicted change in Energy=-4.306658D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995286 7.984989 6.706999 2 9 0 -2.013256 10.796958 2.824107 3 9 0 2.465002 9.474907 0.055337 4 8 0 1.049348 8.394185 4.508634 5 7 0 1.082632 11.161256 5.094714 6 7 0 2.109829 10.877145 5.921980 7 7 0 2.698300 12.493213 4.451691 8 7 0 -0.529510 7.361455 6.476906 9 7 0 3.814725 4.262544 11.911971 10 6 0 3.050885 11.702715 5.498308 11 6 0 1.451411 12.117201 4.223885 12 6 0 -0.144337 10.404385 5.144986 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387561 8.322386 4.373126 15 6 0 -1.376798 7.100108 3.447923 16 6 0 -1.519751 7.874608 5.800606 17 6 0 -2.201348 7.297032 8.062448 18 6 0 -0.888214 7.035639 7.764944 19 6 0 3.015740 4.734969 11.210634 20 6 0 0.111599 6.450097 8.664308 21 6 0 -0.089920 6.416679 10.052584 22 6 0 0.857134 5.851882 10.892020 23 6 0 2.034205 5.314807 10.349165 24 6 0 2.251428 5.349827 8.964344 25 6 0 1.294780 5.913940 8.134133 26 6 0 0.063572 9.644276 2.769432 27 6 0 1.204419 9.322826 2.034224 28 6 0 1.351656 9.799483 0.739531 29 6 0 0.395581 10.598720 0.128777 30 6 0 -0.747997 10.925733 0.851695 31 6 0 -0.893005 10.448036 2.145213 32 1 0 4.024830 11.739394 5.967472 33 1 0 0.788544 12.504020 3.463088 34 1 0 0.848972 7.941035 5.352919 35 1 0 -2.242250 8.957267 4.125858 36 1 0 -2.739493 7.104872 8.980147 37 1 0 -0.985602 6.851361 10.484964 38 1 0 0.697371 5.831386 11.965103 39 1 0 3.163185 4.933166 8.548630 40 1 0 1.454072 5.936140 7.061428 41 1 0 1.973102 8.705231 2.482054 42 1 0 0.544972 10.954414 -0.884950 43 1 0 -1.528244 11.547350 0.425291 44 1 0 -0.975342 11.056836 4.874953 45 1 0 -0.275453 10.079371 6.178278 46 1 0 -0.498782 6.482917 3.651680 47 1 0 -2.274108 6.495438 3.601927 48 1 0 -1.346564 7.413058 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893711 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621614 4.241521 4.796236 0.000000 5 N 5.414568 3.856539 5.490905 2.828653 0.000000 6 N 5.919715 5.157818 6.042344 3.047500 1.349156 7 N 7.604434 5.265460 5.337838 4.418633 2.190427 8 N 2.553779 5.229448 7.393939 2.726430 4.352923 9 N 9.344761 12.619556 13.021913 8.917800 10.076286 10 C 7.199904 5.798041 5.910356 3.991488 2.080886 11 C 6.558517 3.963123 5.038439 3.755474 1.344683 12 C 4.052317 3.005571 5.794575 2.422959 1.442509 13 C 4.016608 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744876 3.802753 5.648781 2.947190 5.025300 16 C 1.735205 4.200384 7.172679 2.922229 4.251204 17 C 1.714895 6.302784 9.520072 4.939673 5.875729 18 C 2.541705 6.310714 8.753977 4.025338 5.294815 19 C 8.183996 11.505319 12.133053 7.885009 9.079567 20 C 3.979910 7.584073 9.423500 4.682786 5.989985 21 C 4.700392 8.668157 10.762218 5.995319 6.961779 22 C 6.075004 9.888586 11.538858 6.873709 7.864417 23 C 6.759513 10.151967 11.111027 6.675651 7.918062 24 C 6.290285 9.249934 9.819995 5.528695 7.079041 25 C 4.972989 7.936205 8.906000 4.399556 6.067734 26 C 5.254929 2.375896 3.627928 2.357817 2.957473 27 C 6.423563 3.626350 2.351210 2.647475 3.572290 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848731 3.620304 2.356024 4.946770 5.044702 30 C 6.926967 2.346885 3.614200 4.797122 4.627081 31 C 5.594290 1.355584 4.073177 3.684670 3.620963 32 H 7.995279 6.872221 6.520299 4.708729 3.122896 33 H 6.727701 3.342520 4.857859 4.248756 2.133473 34 H 4.076001 4.769019 5.747059 0.978935 3.238995 35 H 2.859139 2.265272 6.244623 3.361279 4.105008 36 H 2.450967 7.214968 10.599814 6.001007 6.794077 37 H 4.426845 8.678280 11.294546 6.499065 7.204691 38 H 6.776531 10.749987 12.579439 7.892449 8.703917 39 H 7.115616 9.692769 9.656651 5.724381 7.419389 40 H 4.911231 7.321531 7.913922 3.566868 5.595335 41 H 6.561539 4.514795 2.592937 2.248799 3.694724 42 H 8.887554 4.508484 2.599922 5.991653 6.007349 43 H 7.369022 2.559813 4.514188 5.767159 5.363698 44 H 4.107652 2.313174 6.129206 3.365007 2.072307 45 H 3.473251 3.845173 6.735419 2.717106 2.046700 46 H 4.221816 4.646446 5.538023 2.604616 5.144907 47 H 3.518570 4.379055 6.626817 3.933538 5.938516 48 H 4.646174 3.474805 4.927620 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431042 6.391807 0.000000 9 N 9.085130 11.164501 7.616794 0.000000 10 C 1.321610 1.358164 5.711692 9.852648 0.000000 11 C 2.203357 1.322124 5.622924 11.242222 2.086688 12 C 2.430738 3.595059 3.343918 9.959340 3.466979 13 C 3.268104 4.342751 2.936113 9.932266 4.233654 14 C 4.599726 5.839198 2.466887 10.018995 5.691438 15 C 5.704694 6.833707 3.156096 10.326847 6.707641 16 C 4.712092 6.398675 1.304333 8.879888 5.969632 17 C 5.998755 8.002775 2.305024 7.760159 7.319209 18 C 5.209793 7.322966 1.376178 6.856057 6.514272 19 C 8.155787 10.294389 6.471121 1.163372 9.010072 20 C 5.577817 7.807459 2.454857 5.389419 6.800953 21 C 6.465024 8.721723 3.724421 4.831549 7.651684 22 C 7.178008 9.432657 4.867732 3.509080 8.254510 23 C 7.109521 9.314008 5.075017 2.592271 8.085161 24 C 6.310885 8.461188 4.238822 3.509214 7.280915 25 C 5.494663 7.669230 2.858274 4.832110 6.598591 26 C 3.955463 4.229447 4.394130 11.252563 4.539600 27 C 4.283728 4.257603 5.156638 11.401317 4.590554 28 C 5.347333 4.780143 6.511547 12.710146 5.399595 29 C 6.047923 5.251590 7.185710 13.808741 6.091084 30 C 5.820423 5.224358 6.662943 13.694751 6.051959 31 C 4.844080 4.732869 5.331292 12.482491 5.326512 32 H 2.100660 2.150703 6.337814 9.554291 1.081679 33 H 3.230893 2.150493 6.104616 12.184552 3.146808 34 H 3.245664 4.995453 1.870688 8.083819 4.361169 35 H 5.084543 6.084251 3.317759 10.924785 6.118692 36 H 6.862824 8.894421 3.349041 7.722188 8.172628 37 H 6.827111 9.044447 4.066047 5.637504 8.043358 38 H 7.998378 10.238897 5.828091 3.490270 9.046048 39 H 6.583292 8.611350 4.881048 3.490887 7.425892 40 H 5.112914 7.166174 2.511531 5.648129 6.184380 41 H 4.070503 4.330610 4.901800 10.585479 4.386834 42 H 6.984916 5.956883 8.262009 14.806538 6.898226 43 H 6.625583 5.913563 7.425715 14.613676 6.835793 44 H 3.262949 3.967112 4.052266 10.891591 4.125074 45 H 2.528182 4.201303 2.746050 9.134564 3.763261 46 H 5.591812 6.854561 2.958830 9.579603 6.576965 47 H 6.618226 7.837107 3.472623 10.541182 7.685542 48 H 6.028581 6.809860 4.157304 11.270449 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325131 1.554211 0.000000 14 C 4.741589 2.544817 1.562845 0.000000 15 C 5.811378 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953197 2.505704 1.501892 2.481009 17 C 7.163187 4.732707 4.781185 3.914677 4.691749 18 C 6.620817 4.331971 4.226438 3.661897 4.345060 19 C 10.283926 8.883718 8.850378 8.888765 9.227565 20 C 7.323150 5.299766 5.225424 4.916014 5.463379 21 C 8.297312 6.323707 6.461976 6.129587 6.763481 22 C 9.169046 7.399771 7.522653 7.323798 7.871664 23 C 9.172310 7.598245 7.554880 7.514457 7.902492 24 C 8.301164 6.773163 6.532752 6.569447 6.830696 25 C 7.334509 5.583023 5.284150 5.209677 5.523123 26 C 3.186987 2.502848 1.520204 2.534762 3.001301 27 C 3.558673 3.558898 2.529422 3.631763 3.688048 28 C 4.185988 4.691688 3.804271 4.784155 4.697496 29 C 4.493381 5.048924 4.347065 5.135737 5.137932 30 C 4.198649 4.366756 3.844404 4.425713 4.665961 31 C 3.550109 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596352 7.553058 33 H 1.080664 2.847370 3.527434 4.801007 5.821615 34 H 4.367839 2.664206 1.921353 2.471337 3.047986 35 H 4.861885 2.744815 2.170122 1.093028 2.158158 36 H 8.081408 5.685955 5.839994 4.953252 5.697585 37 H 8.536347 6.468931 6.753580 6.299210 7.052294 38 H 10.000325 8.254379 8.482538 8.257732 8.857437 39 H 8.558268 7.242840 6.880252 7.044923 7.164098 40 H 6.801263 5.117897 4.578752 4.582141 4.735617 41 H 3.866222 3.802878 2.723067 3.875150 3.838118 42 H 5.317321 6.094080 5.431388 6.189477 6.109228 43 H 4.861316 5.049465 4.694528 5.099568 5.379331 44 H 2.727159 1.090495 2.193534 2.810511 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989644 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850540 6.217349 5.715419 10.201494 6.704822 27 C 4.868683 7.214054 6.515480 10.418052 7.307862 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977100 8.523774 12.808449 9.494578 30 C 5.864869 8.202113 7.933820 12.641158 9.044730 31 C 4.514116 6.830392 6.574636 11.406107 7.713063 32 H 6.760680 7.930245 7.035212 8.807438 7.110764 33 H 5.676590 7.563484 7.156861 11.195670 8.010052 34 H 2.411574 4.130465 3.107317 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611673 2.942314 37 H 4.824474 2.746861 2.727994 4.584371 2.163250 38 H 6.862317 5.077539 4.648187 2.673236 3.408985 39 H 6.175242 5.882385 4.631241 2.673440 3.409786 40 H 3.767088 4.026930 2.681443 4.593204 2.153046 41 H 4.889044 7.109842 6.235671 9.645630 6.838939 42 H 7.644930 10.048614 9.603722 13.823507 10.567167 43 H 6.510232 8.766096 8.639194 13.541786 9.826112 44 H 3.358540 5.079305 4.952742 9.799775 6.063225 45 H 2.559667 3.873058 3.486730 8.044824 4.416083 46 H 2.756278 4.797540 4.168465 8.517334 5.049760 47 H 2.702842 4.532559 4.420772 9.432612 5.596548 48 H 3.435153 5.726779 5.396695 10.188785 6.502495 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967763 8.999356 8.948745 7.848945 6.649157 27 C 8.626419 9.519906 9.267740 8.056520 6.988387 28 C 10.012715 10.904180 10.626536 9.394497 8.353491 29 C 10.779941 11.772548 11.621582 10.443289 9.318876 30 C 10.267472 11.363473 11.376514 10.290887 9.073307 31 C 8.911975 10.034652 10.110560 9.076328 7.823783 32 H 7.870870 8.303509 8.027274 7.276864 6.788483 33 H 9.013816 9.972195 10.032672 9.142556 8.093459 34 H 5.029118 5.919988 5.767523 4.660861 3.470304 35 H 6.798029 8.064152 8.383623 7.524474 6.151316 36 H 2.940062 4.261568 5.278895 5.290531 4.290619 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173521 8.950671 8.566805 7.304539 6.340143 42 H 11.858490 12.838625 12.658133 11.460016 10.359172 43 H 11.003515 12.152399 12.248221 11.207615 9.956456 44 H 7.008772 8.164227 8.485002 7.726908 6.498083 45 H 5.334790 6.432245 6.740318 6.042837 4.862285 46 H 6.414291 7.393188 7.255123 6.088674 4.861376 47 H 6.810863 7.960169 8.092013 7.109741 5.797930 48 H 7.817833 8.910152 8.888500 7.764008 6.487893 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505319 5.409710 6.183889 6.968712 7.043657 33 H 3.030656 3.512065 3.879353 3.860339 3.416331 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009262 5.062527 4.102169 36 H 7.271776 8.289729 9.586771 10.019103 9.199824 37 H 8.272277 9.073000 10.446418 11.099593 10.462161 38 H 9.974978 10.538956 11.924234 12.763901 12.310535 39 H 8.074731 8.095886 9.377884 10.519129 10.509568 40 H 5.839948 6.066692 7.409608 8.421503 8.264740 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978428 4.908928 4.961400 4.031808 45 H 3.453184 4.464927 5.683819 6.108721 5.414066 46 H 3.329984 3.685396 4.785848 5.490953 5.257437 47 H 4.009112 4.748891 5.679454 6.002245 5.433259 48 H 2.665062 3.207688 3.966854 4.283288 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361004 0.000000 33 H 2.965041 4.162949 0.000000 34 H 4.428195 4.989116 4.939225 0.000000 35 H 2.822377 7.099864 4.712158 3.477652 0.000000 36 H 7.829597 8.735621 8.487390 5.170400 5.219458 37 H 9.082735 8.330968 9.187322 5.557961 6.815587 38 H 10.966904 9.052520 10.808173 6.942231 8.936792 39 H 9.373912 7.330044 9.424409 4.961394 8.060586 40 H 7.073553 6.440753 7.518513 2.702731 5.604247 41 H 3.371261 5.056072 4.098341 3.176402 4.531535 42 H 3.392062 7.725367 4.622341 6.934254 6.071689 43 H 2.137792 7.847884 3.938392 6.552724 4.573022 44 H 2.798016 5.163449 2.683095 3.642086 2.564057 45 H 4.096693 4.614385 3.792528 2.553044 3.056114 46 H 4.259933 7.311396 6.160070 2.614721 3.063811 47 H 4.433114 8.530622 6.745530 3.861264 2.517166 48 H 3.079325 7.764581 5.621796 3.716572 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324838 0.000000 38 H 4.726918 2.462429 0.000000 39 H 6.304294 4.963999 4.308053 0.000000 40 H 4.757458 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731399 9.990730 7.242107 5.376609 42 H 11.087237 12.184114 13.834468 11.493603 9.442164 43 H 9.715365 11.115026 13.068774 11.478048 9.187938 44 H 5.965137 7.011301 8.965128 8.253644 6.074887 45 H 4.771751 5.428803 7.244246 6.627687 4.575760 46 H 5.813792 6.860504 8.424267 6.308078 3.967239 47 H 5.432609 7.011642 8.900189 7.514967 5.116668 48 H 6.732034 8.111480 9.907130 8.017540 5.634213 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958048 4.510632 0.000000 45 H 4.539420 7.164356 6.068057 1.773115 0.000000 46 H 3.523765 6.454822 6.092443 4.758597 4.400916 47 H 4.916920 6.925443 6.014079 4.910574 4.845285 48 H 3.563210 5.188126 4.585722 4.419878 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432676378 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888590144 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000004 -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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2582. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2198 1152. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000135 -0.000003038 -0.000001894 2 9 -0.000000483 -0.000001647 -0.000000897 3 9 0.000002103 0.000002592 0.000001289 4 8 0.000000632 0.000000640 0.000000338 5 7 -0.000002015 0.000000797 0.000000723 6 7 -0.000002200 0.000001392 0.000001379 7 7 -0.000002960 0.000002124 0.000001877 8 7 0.000000487 -0.000000830 -0.000000648 9 7 0.000000172 0.000002035 0.000001289 10 6 -0.000002737 0.000002317 0.000001883 11 6 -0.000002351 0.000001196 0.000001035 12 6 -0.000001511 -0.000000375 0.000000013 13 6 0.000000174 -0.000000206 -0.000000126 14 6 0.000000770 -0.000001353 -0.000000934 15 6 0.000002324 -0.000001153 -0.000001132 16 6 0.000000318 -0.000001579 -0.000001138 17 6 -0.000000387 -0.000002495 -0.000001525 18 6 -0.000000021 -0.000001421 -0.000000846 19 6 0.000000004 0.000001538 0.000000811 20 6 0.000000045 -0.000000666 -0.000000400 21 6 -0.000000663 -0.000001006 -0.000000484 22 6 -0.000000560 -0.000000355 -0.000000135 23 6 0.000000100 0.000000744 0.000000495 24 6 0.000000801 0.000001129 0.000000661 25 6 0.000000825 0.000000403 0.000000152 26 6 0.000000453 0.000000162 0.000000013 27 6 0.000001184 0.000001244 0.000000567 28 6 0.000001474 0.000001520 0.000000743 29 6 0.000001112 0.000000822 0.000000321 30 6 0.000000451 -0.000000264 -0.000000266 31 6 0.000000126 -0.000000608 -0.000000342 32 1 -0.000003032 0.000003077 0.000002466 33 1 -0.000002302 0.000000653 0.000000843 34 1 0.000000532 0.000000462 0.000000198 35 1 0.000000356 -0.000001992 -0.000001343 36 1 -0.000000683 -0.000003135 -0.000001850 37 1 -0.000001298 -0.000001818 -0.000000954 38 1 -0.000001223 -0.000000598 -0.000000210 39 1 0.000001369 0.000001963 0.000001006 40 1 0.000001330 0.000000716 0.000000213 41 1 0.000001449 0.000001828 0.000000906 42 1 0.000001354 0.000001083 0.000000458 43 1 0.000000137 -0.000000872 -0.000000579 44 1 -0.000001840 -0.000000994 -0.000000377 45 1 -0.000001731 -0.000000622 -0.000000084 46 1 0.000002714 -0.000000453 -0.000000741 47 1 0.000002734 -0.000001961 -0.000001701 48 1 0.000002603 -0.000000999 -0.000001072 ------------------------------------------------------------------- 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 0.000000176 RMS 0.000000038 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= 2.23D-11 DEPred=-4.31D-12 R=-5.17D+00 Trust test=-5.17D+00 RLast= 3.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-2.48890245D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278073D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 -0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 -0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 -0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09593 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59041 D16 0.54157 0.00000 0.00000 0.00000 0.00000 0.54158 D17 1.48099 0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94594 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06660 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09438 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28468 D75 -0.29983 -0.00000 0.00000 -0.00002 -0.00002 -0.29985 D76 2.84391 -0.00000 0.00000 -0.00002 -0.00002 2.84388 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 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 0.000017 0.000004 NO Predicted change in Energy=-6.532822D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995281 7.984997 6.707001 2 9 0 -2.013257 10.796950 2.824105 3 9 0 2.465010 9.474914 0.055342 4 8 0 1.049351 8.394186 4.508637 5 7 0 1.082625 11.161262 5.094713 6 7 0 2.109824 10.877156 5.921978 7 7 0 2.698283 12.493233 4.451693 8 7 0 -0.529508 7.361452 6.476906 9 7 0 3.814718 4.262524 11.911965 10 6 0 3.050874 11.702734 5.498307 11 6 0 1.451397 12.117213 4.223886 12 6 0 -0.144340 10.404385 5.144985 13 6 0 -0.083827 9.167761 4.205479 14 6 0 -1.387558 8.322382 4.373125 15 6 0 -1.376789 7.100103 3.447924 16 6 0 -1.519748 7.874607 5.800606 17 6 0 -2.201343 7.297040 8.062451 18 6 0 -0.888211 7.035642 7.764945 19 6 0 3.015735 4.734953 11.210630 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089906 6.416702 10.052586 22 6 0 0.857146 5.851901 10.892021 23 6 0 2.034202 5.314796 10.349163 24 6 0 2.251412 5.349792 8.964339 25 6 0 1.294766 5.913910 8.134129 26 6 0 0.063576 9.644275 2.769433 27 6 0 1.204424 9.322829 2.034227 28 6 0 1.351661 9.799486 0.739534 29 6 0 0.395585 10.598719 0.128778 30 6 0 -0.747996 10.925729 0.851695 31 6 0 -0.893003 10.448032 2.145213 32 1 0 4.024819 11.739419 5.967472 33 1 0 0.788527 12.504028 3.463090 34 1 0 0.848974 7.941035 5.352921 35 1 0 -2.242247 8.957262 4.125855 36 1 0 -2.739487 7.104883 8.980152 37 1 0 -0.985576 6.851408 10.484968 38 1 0 0.697394 5.831424 11.965106 39 1 0 3.163157 4.933107 8.548623 40 1 0 1.454047 5.936091 7.061422 41 1 0 1.973109 8.705237 2.482058 42 1 0 0.544976 10.954414 -0.884949 43 1 0 -1.528244 11.547343 0.425289 44 1 0 -0.975348 11.056833 4.874949 45 1 0 -0.275458 10.079374 6.178278 46 1 0 -0.498773 6.482914 3.651685 47 1 0 -2.274099 6.495432 3.601926 48 1 0 -1.346552 7.413051 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893704 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621611 4.241520 4.796238 0.000000 5 N 5.414559 3.856536 5.490903 2.828657 0.000000 6 N 5.919708 5.157814 6.042339 3.047503 1.349156 7 N 7.604425 5.265455 5.337843 4.418642 2.190427 8 N 2.553779 5.229447 7.393939 2.726430 4.352928 9 N 9.344760 12.619557 13.021914 8.917800 10.076302 10 C 7.199897 5.798037 5.910355 3.991495 2.080886 11 C 6.558507 3.963119 5.038443 3.755483 1.344683 12 C 4.052308 3.005568 5.794574 2.422961 1.442510 13 C 4.016604 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900327 2.441730 3.831674 15 C 3.744882 3.802752 5.648783 2.947188 5.025300 16 C 1.735204 4.200381 7.172680 2.922229 4.251204 17 C 1.714895 6.302778 9.520072 4.939670 5.875724 18 C 2.541705 6.310711 8.753977 4.025337 5.294816 19 C 8.183995 11.505320 12.133053 7.885009 9.079582 20 C 3.979910 7.584071 9.423500 4.682784 5.989991 21 C 4.700392 8.668148 10.762209 5.995309 6.961766 22 C 6.075005 9.888579 11.538850 6.873700 7.864410 23 C 6.759512 10.151967 11.111027 6.675651 7.918075 24 C 6.290283 9.249941 9.820004 5.528704 7.079072 25 C 4.972987 7.936211 8.906010 4.399567 6.067764 26 C 5.254926 2.375896 3.627928 2.357818 2.957472 27 C 6.423562 3.626350 2.351210 2.647476 3.572289 28 C 7.602562 4.082040 1.346480 4.033906 4.571039 29 C 7.848728 3.620304 2.356024 4.946770 5.044699 30 C 6.926963 2.346885 3.614200 4.797123 4.627078 31 C 5.594285 1.355584 4.073177 3.684670 3.620960 32 H 7.995273 6.872217 6.520297 4.708735 3.122896 33 H 6.727690 3.342515 4.857867 4.248764 2.133473 34 H 4.075998 4.769018 5.747060 0.978935 3.239001 35 H 2.859139 2.265269 6.244622 3.361279 4.105007 36 H 2.450968 7.214963 10.599814 6.001004 6.794070 37 H 4.426846 8.678263 11.294530 6.499048 7.204661 38 H 6.776532 10.749976 12.579426 7.892437 8.703900 39 H 7.115614 9.692782 9.656668 5.724398 7.419435 40 H 4.911227 7.321544 7.913942 3.566893 5.595383 41 H 6.561539 4.514795 2.592937 2.248800 3.694724 42 H 8.887551 4.508484 2.599922 5.991654 6.007346 43 H 7.369018 2.559814 4.514188 5.767159 5.363694 44 H 4.107642 2.313170 6.129204 3.365008 2.072306 45 H 3.473241 3.845171 6.735419 2.717108 2.046701 46 H 4.221820 4.646446 5.538028 2.604615 5.144910 47 H 3.518579 4.379053 6.626819 3.933537 5.938517 48 H 4.646180 3.474806 4.927620 3.338423 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431049 6.391814 0.000000 9 N 9.085151 11.164527 7.616793 0.000000 10 C 1.321610 1.358164 5.711700 9.852675 0.000000 11 C 2.203357 1.322123 5.622930 11.242241 2.086688 12 C 2.430738 3.595058 3.343921 9.959349 3.466979 13 C 3.268104 4.342754 2.936113 9.932267 4.233656 14 C 4.599728 5.839200 2.466886 10.018994 5.691440 15 C 5.704695 6.833711 3.156092 10.326839 6.707644 16 C 4.712094 6.398676 1.304333 8.879887 5.969635 17 C 5.998751 8.002770 2.305024 7.760158 7.319205 18 C 5.209796 7.322969 1.376178 6.856056 6.514276 19 C 8.155806 10.294412 6.471120 1.163372 9.010097 20 C 5.577826 7.807469 2.454856 5.389418 6.800964 21 C 6.465012 8.721710 3.724419 4.831549 7.651673 22 C 7.178003 9.432651 4.867730 3.509079 8.254505 23 C 7.109538 9.314028 5.075016 2.592271 8.085183 24 C 6.310924 8.461230 4.238823 3.509214 7.280961 25 C 5.494701 7.669269 2.858276 4.832110 6.598633 26 C 3.955461 4.229449 4.394130 11.252564 4.539600 27 C 4.283724 4.257607 5.156638 11.401317 4.590554 28 C 5.347328 4.780145 6.511547 12.710147 5.399593 29 C 6.047918 5.251589 7.185709 13.808742 6.091080 30 C 5.820418 5.224355 6.662942 13.694752 6.051955 31 C 4.844077 4.732867 5.331291 12.482492 5.326508 32 H 2.100660 2.150703 6.337823 9.554323 1.081679 33 H 3.230893 2.150493 6.104620 12.184569 3.146808 34 H 3.245670 4.995464 1.870687 8.083820 4.361179 35 H 5.084544 6.084250 3.317759 10.924784 6.118692 36 H 6.862820 8.894414 3.349041 7.722185 8.172623 37 H 6.827080 9.044413 4.066043 5.637505 8.043325 38 H 7.998360 10.238878 5.828088 3.490270 9.046029 39 H 6.583349 8.611413 4.881050 3.490886 7.425960 40 H 5.112974 7.166234 2.511535 5.648129 6.184445 41 H 4.070500 4.330618 4.901801 10.585479 4.386836 42 H 6.984910 5.956881 8.262009 14.806539 6.898222 43 H 6.625578 5.913558 7.425714 14.613677 6.835787 44 H 3.262949 3.967109 4.052268 10.891601 4.125073 45 H 2.528184 4.201303 2.746055 9.134575 3.763262 46 H 5.591813 6.854569 2.958825 9.579591 6.576970 47 H 6.618227 7.837110 3.472621 10.541173 7.685545 48 H 6.028580 6.809863 4.157300 11.270439 6.879825 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325134 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811380 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953196 2.505703 1.501892 2.481009 17 C 7.163181 4.732701 4.781182 3.914677 4.691752 18 C 6.620818 4.331970 4.226436 3.661897 4.345058 19 C 10.283944 8.883726 8.850379 8.888763 9.227557 20 C 7.323157 5.299769 5.225424 4.916013 5.463376 21 C 8.297300 6.323696 6.461967 6.129583 6.763481 22 C 9.169040 7.399764 7.522646 7.323795 7.871662 23 C 9.172325 7.598252 7.554881 7.514455 7.902485 24 C 8.301199 6.773183 6.532762 6.569447 6.830685 25 C 7.334541 5.583044 5.284161 5.209678 5.523113 26 C 3.186990 2.502847 1.520204 2.534761 3.001301 27 C 3.558678 3.558897 2.529422 3.631764 3.688050 28 C 4.185991 4.691687 3.804271 4.784156 4.697498 29 C 4.493381 5.048922 4.347064 5.135737 5.137933 30 C 4.198647 4.366754 3.844404 4.425712 4.665962 31 C 3.550107 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596355 7.553061 33 H 1.080664 2.847369 3.527438 4.801007 5.821617 34 H 4.367848 2.664208 1.921353 2.471336 3.047983 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081400 5.685948 5.839991 4.953252 5.697589 37 H 8.536315 6.468906 6.753563 6.299204 7.052296 38 H 10.000307 8.254365 8.482527 8.257728 8.857436 39 H 8.558320 7.242870 6.880268 7.044925 7.164084 40 H 6.801315 5.117932 4.578773 4.582144 4.735602 41 H 3.866229 3.802878 2.723067 3.875151 3.838120 42 H 5.317320 6.094078 5.431388 6.189476 6.109229 43 H 4.861312 5.049463 4.694528 5.099566 5.379331 44 H 2.727156 1.090495 2.193534 2.810509 4.225313 45 H 3.309752 1.091109 2.181672 2.753609 4.188534 46 H 5.989650 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726344 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032128 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451130 2.424764 25 C 4.148633 3.760448 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201495 6.704822 27 C 4.868683 7.214053 6.515480 10.418053 7.307862 28 C 6.128997 8.515350 7.874787 11.750000 8.692423 29 C 6.577152 8.977098 8.523772 12.808450 9.494577 30 C 5.864867 8.202110 7.933818 12.641159 9.044729 31 C 4.514114 6.830388 6.574634 11.406108 7.713062 32 H 6.760683 7.930243 7.035218 8.807468 7.110777 33 H 5.676588 7.563476 7.156861 11.195685 8.010056 34 H 2.411572 4.130462 3.107315 7.020439 3.705658 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824471 2.746865 2.727993 4.584371 2.163250 38 H 6.862316 5.077541 4.648186 2.673236 3.408985 39 H 6.175243 5.882381 4.631240 2.673440 3.409785 40 H 3.767089 4.026925 2.681442 4.593204 2.153046 41 H 4.889045 7.109842 6.235671 9.645630 6.838939 42 H 7.644929 10.048612 9.603721 13.823508 10.567166 43 H 6.510230 8.766093 8.639192 13.541787 9.826111 44 H 3.358537 5.079299 4.952741 9.799784 6.063228 45 H 2.559666 3.873051 3.486730 8.044834 4.416087 46 H 2.756277 4.797542 4.168462 8.517322 5.049755 47 H 2.702843 4.532565 4.420773 9.432603 5.596546 48 H 3.435154 5.726782 5.396694 10.188776 6.502491 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967754 8.999349 8.948746 7.848953 6.649166 27 C 8.626410 9.519898 9.267741 8.056529 6.988397 28 C 10.012707 10.904172 10.626536 9.394506 8.353501 29 C 10.779932 11.772541 11.621582 10.443298 9.318884 30 C 10.267463 11.363466 11.376515 10.290895 9.073315 31 C 8.911966 10.034645 10.110560 9.076336 7.823791 32 H 7.870860 8.303505 8.027300 7.276917 6.788530 33 H 9.013803 9.972188 10.032685 9.142586 8.093488 34 H 5.029109 5.919981 5.767523 4.660870 3.470314 35 H 6.798026 8.064150 8.383623 7.524476 6.151318 36 H 2.940066 4.261570 5.278893 5.290526 4.290614 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173513 8.950663 8.566805 7.304548 6.340154 42 H 11.858481 12.838618 12.658133 11.460025 10.359180 43 H 11.003506 12.152392 12.248222 11.207623 9.956463 44 H 7.008762 8.164221 8.485010 7.726927 6.498102 45 H 5.334778 6.432239 6.740327 6.042860 4.862309 46 H 6.414288 7.393183 7.255113 6.088659 4.861363 47 H 6.810867 7.960170 8.092006 7.109726 5.797916 48 H 7.817831 8.910148 8.888492 7.763998 6.487883 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505319 5.409709 6.183887 6.968708 7.043652 33 H 3.030661 3.512072 3.879360 3.860342 3.416331 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062525 4.102167 36 H 7.271774 8.289728 9.586770 10.019101 9.199821 37 H 8.272261 9.072984 10.446403 11.099577 10.462145 38 H 9.974966 10.538944 11.924221 12.763888 12.310524 39 H 8.074747 8.095903 9.377901 10.519144 10.509582 40 H 5.839966 6.066712 7.409627 8.421520 8.264756 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961397 4.031805 45 H 3.453183 4.464927 5.683818 6.108720 5.414064 46 H 3.329986 3.685400 4.785852 5.490957 5.257439 47 H 4.009112 4.748892 5.679454 6.002244 5.433258 48 H 2.665061 3.207688 3.966854 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.361000 0.000000 33 H 2.965041 4.162949 0.000000 34 H 4.428195 4.989126 4.939233 0.000000 35 H 2.822374 7.099865 4.712155 3.477652 0.000000 36 H 7.829594 8.735617 8.487380 5.170397 5.219459 37 H 9.082719 8.330934 9.187291 5.557946 6.815582 38 H 10.966892 9.052501 10.808155 6.942220 8.936790 39 H 9.373926 7.330121 9.424455 4.961409 8.060589 40 H 7.073568 6.440823 7.518558 2.702756 5.604250 41 H 3.371261 5.056074 4.098351 3.176403 4.531536 42 H 3.392062 7.725361 4.622344 6.934255 6.071687 43 H 2.137792 7.847879 3.938389 6.552723 4.573020 44 H 2.798013 5.163448 2.683090 3.642088 2.564055 45 H 4.096692 4.614387 3.792526 2.553048 3.056115 46 H 4.259934 7.311402 6.160076 2.614717 3.063811 47 H 4.433112 8.530626 6.745531 3.861261 2.517165 48 H 3.079325 7.764582 5.621799 3.716568 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726923 2.462430 0.000000 39 H 6.304287 4.964000 4.308053 0.000000 40 H 4.757450 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731383 9.990718 7.242125 5.376631 42 H 11.087236 12.184098 13.834455 11.493618 9.442181 43 H 9.715361 11.115009 13.068763 11.478062 9.187953 44 H 5.965131 7.011278 8.965115 8.253673 6.074917 45 H 4.771744 5.428776 7.244232 6.627719 4.575798 46 H 5.813794 6.860504 8.424264 6.308061 3.967219 47 H 5.432617 7.011653 8.900194 7.514946 5.116644 48 H 6.732038 8.111480 9.907128 8.017527 5.634200 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958045 4.510629 0.000000 45 H 4.539421 7.164354 6.068055 1.773115 0.000000 46 H 3.523769 6.454825 6.092445 4.758596 4.400917 47 H 4.916922 6.925442 6.014078 4.910572 4.845286 48 H 3.563210 5.188126 4.585723 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431319314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887233074 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000007 0.000006 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2258 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1277 220. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000305 -0.000002984 -0.000001838 2 9 -0.000000541 -0.000001609 -0.000000993 3 9 0.000002135 0.000002575 0.000001277 4 8 0.000000637 0.000000849 0.000000423 5 7 -0.000002091 0.000000661 0.000000838 6 7 -0.000002304 0.000001462 0.000001245 7 7 -0.000002746 0.000002192 0.000001792 8 7 0.000000381 -0.000000920 -0.000000651 9 7 0.000000164 0.000002043 0.000001293 10 6 -0.000002738 0.000002322 0.000001951 11 6 -0.000002455 0.000001032 0.000001157 12 6 -0.000001342 -0.000000343 -0.000000018 13 6 0.000000033 -0.000000169 -0.000000145 14 6 0.000000777 -0.000001250 -0.000000991 15 6 0.000002258 -0.000001205 -0.000001130 16 6 0.000000441 -0.000001716 -0.000001044 17 6 -0.000000299 -0.000002575 -0.000001591 18 6 0.000000056 -0.000001334 -0.000000837 19 6 0.000000138 0.000001463 0.000000915 20 6 0.000000019 -0.000000607 -0.000000484 21 6 -0.000000690 -0.000001043 -0.000000535 22 6 -0.000000721 -0.000000304 -0.000000080 23 6 0.000000147 0.000000730 0.000000470 24 6 0.000000808 0.000001142 0.000000560 25 6 0.000000758 0.000000473 0.000000142 26 6 0.000000553 0.000000128 0.000000004 27 6 0.000001159 0.000001207 0.000000607 28 6 0.000001407 0.000001581 0.000000720 29 6 0.000001133 0.000000790 0.000000330 30 6 0.000000428 -0.000000273 -0.000000209 31 6 0.000000156 -0.000000536 -0.000000452 32 1 -0.000002994 0.000003070 0.000002446 33 1 -0.000002312 0.000000696 0.000000805 34 1 0.000000579 0.000000448 0.000000176 35 1 0.000000350 -0.000002022 -0.000001316 36 1 -0.000000712 -0.000003105 -0.000001875 37 1 -0.000001282 -0.000001862 -0.000000946 38 1 -0.000001220 -0.000000623 -0.000000180 39 1 0.000001405 0.000001984 0.000001017 40 1 0.000001353 0.000000730 0.000000260 41 1 0.000001459 0.000001816 0.000000917 42 1 0.000001354 0.000001082 0.000000465 43 1 0.000000142 -0.000000873 -0.000000571 44 1 -0.000001854 -0.000001077 -0.000000297 45 1 -0.000001693 -0.000000638 -0.000000134 46 1 0.000002729 -0.000000453 -0.000000738 47 1 0.000002741 -0.000001957 -0.000001695 48 1 0.000002599 -0.000000998 -0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003105 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 0.000000033 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= 2.32D-11 DEPred=-6.53D-12 R=-3.55D+00 Trust test=-3.55D+00 RLast= 4.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.84831754D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278082D-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 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24829 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 -0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06149 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09593 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00000 -0.00000 2.59040 D16 0.54158 -0.00000 0.00000 -0.00000 -0.00000 0.54157 D17 1.48100 0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94594 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98310 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00000 0.00000 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00000 0.00000 1.32950 D67 0.27573 0.00000 0.00000 0.00000 0.00000 0.27574 D68 -2.86785 0.00000 0.00000 0.00000 0.00000 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00002 0.00002 2.85478 D74 -0.28468 0.00000 0.00000 0.00002 0.00002 -0.28466 D75 -0.29985 0.00000 0.00000 0.00002 0.00002 -0.29984 D76 2.84388 0.00000 0.00000 0.00002 0.00002 2.84390 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13309 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.611262D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995285 7.984992 6.707000 2 9 0 -2.013257 10.796957 2.824106 3 9 0 2.465004 9.474909 0.055339 4 8 0 1.049349 8.394185 4.508634 5 7 0 1.082630 11.161257 5.094714 6 7 0 2.109828 10.877147 5.921979 7 7 0 2.698296 12.493217 4.451690 8 7 0 -0.529510 7.361454 6.476906 9 7 0 3.814723 4.262540 11.911970 10 6 0 3.050883 11.702719 5.498306 11 6 0 1.451408 12.117203 4.223885 12 6 0 -0.144338 10.404385 5.144986 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387561 8.322385 4.373126 15 6 0 -1.376796 7.100107 3.447923 16 6 0 -1.519751 7.874607 5.800606 17 6 0 -2.201347 7.297035 8.062449 18 6 0 -0.888213 7.035640 7.764944 19 6 0 3.015739 4.734965 11.210633 20 6 0 0.111599 6.450096 8.664308 21 6 0 -0.089918 6.416683 10.052584 22 6 0 0.857136 5.851885 10.892020 23 6 0 2.034204 5.314804 10.349165 24 6 0 2.251425 5.349820 8.964343 25 6 0 1.294777 5.913934 8.134132 26 6 0 0.063573 9.644276 2.769433 27 6 0 1.204420 9.322827 2.034225 28 6 0 1.351657 9.799484 0.739532 29 6 0 0.395582 10.598720 0.128777 30 6 0 -0.747997 10.925732 0.851695 31 6 0 -0.893004 10.448035 2.145213 32 1 0 4.024828 11.739399 5.967471 33 1 0 0.788539 12.504021 3.463088 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957266 4.125858 36 1 0 -2.739491 7.104876 8.980149 37 1 0 -0.985597 6.851369 10.484965 38 1 0 0.697375 5.831392 11.965103 39 1 0 3.163180 4.933155 8.548629 40 1 0 1.454067 5.936131 7.061427 41 1 0 1.973104 8.705232 2.482056 42 1 0 0.544974 10.954414 -0.884949 43 1 0 -1.528244 11.547349 0.425290 44 1 0 -0.975344 11.056835 4.874953 45 1 0 -0.275454 10.079371 6.178278 46 1 0 -0.498780 6.482916 3.651681 47 1 0 -2.274106 6.495436 3.601927 48 1 0 -1.346562 7.413056 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893709 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621614 4.241521 4.796236 0.000000 5 N 5.414565 3.856538 5.490904 2.828654 0.000000 6 N 5.919713 5.157817 6.042341 3.047501 1.349156 7 N 7.604431 5.265458 5.337838 4.418635 2.190427 8 N 2.553779 5.229448 7.393939 2.726430 4.352925 9 N 9.344761 12.619557 13.021913 8.917800 10.076290 10 C 7.199902 5.798039 5.910354 3.991489 2.080886 11 C 6.558514 3.963121 5.038439 3.755476 1.344683 12 C 4.052314 3.005571 5.794575 2.422959 1.442509 13 C 4.016607 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744878 3.802753 5.648782 2.947189 5.025300 16 C 1.735205 4.200384 7.172680 2.922229 4.251204 17 C 1.714895 6.302782 9.520072 4.939672 5.875727 18 C 2.541705 6.310714 8.753977 4.025338 5.294816 19 C 8.183996 11.505319 12.133052 7.885009 9.079571 20 C 3.979910 7.584073 9.423500 4.682785 5.989987 21 C 4.700392 8.668156 10.762216 5.995317 6.961777 22 C 6.075004 9.888585 11.538856 6.873707 7.864416 23 C 6.759513 10.151967 11.111027 6.675652 7.918065 24 C 6.290285 9.249936 9.819996 5.528697 7.079047 25 C 4.972988 7.936206 8.906002 4.399558 6.067740 26 C 5.254928 2.375896 3.627928 2.357817 2.957472 27 C 6.423562 3.626350 2.351210 2.647475 3.572289 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848730 3.620304 2.356024 4.946770 5.044701 30 C 6.926966 2.346885 3.614200 4.797122 4.627080 31 C 5.594289 1.355584 4.073177 3.684670 3.620963 32 H 7.995277 6.872220 6.520297 4.708730 3.122896 33 H 6.727698 3.342518 4.857861 4.248758 2.133473 34 H 4.076001 4.769019 5.747059 0.978935 3.238997 35 H 2.859139 2.265272 6.244623 3.361279 4.105007 36 H 2.450967 7.214966 10.599814 6.001006 6.794075 37 H 4.426845 8.678277 11.294543 6.499062 7.204686 38 H 6.776531 10.749985 12.579436 7.892447 8.703915 39 H 7.115616 9.692772 9.656653 5.724384 7.419399 40 H 4.911230 7.321534 7.913926 3.566873 5.595344 41 H 6.561539 4.514795 2.592937 2.248799 3.694724 42 H 8.887553 4.508484 2.599922 5.991654 6.007348 43 H 7.369021 2.559813 4.514188 5.767159 5.363697 44 H 4.107648 2.313174 6.129206 3.365007 2.072307 45 H 3.473248 3.845174 6.735419 2.717106 2.046700 46 H 4.221817 4.646447 5.538024 2.604615 5.144908 47 H 3.518572 4.379055 6.626818 3.933538 5.938516 48 H 4.646176 3.474806 4.927621 3.338425 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431044 6.391809 0.000000 9 N 9.085135 11.164508 7.616794 0.000000 10 C 1.321610 1.358164 5.711695 9.852655 0.000000 11 C 2.203357 1.322124 5.622926 11.242226 2.086688 12 C 2.430738 3.595059 3.343919 9.959342 3.466979 13 C 3.268104 4.342751 2.936113 9.932266 4.233654 14 C 4.599727 5.839198 2.466887 10.018995 5.691439 15 C 5.704694 6.833708 3.156095 10.326845 6.707642 16 C 4.712093 6.398675 1.304333 8.879888 5.969633 17 C 5.998754 8.002774 2.305024 7.760159 7.319208 18 C 5.209794 7.322967 1.376178 6.856057 6.514273 19 C 8.155791 10.294395 6.471121 1.163372 9.010078 20 C 5.577819 7.807462 2.454856 5.389419 6.800956 21 C 6.465023 8.721721 3.724421 4.831549 7.651684 22 C 7.178008 9.432657 4.867732 3.509079 8.254510 23 C 7.109525 9.314013 5.075016 2.592271 8.085167 24 C 6.310893 8.461197 4.238822 3.509214 7.280925 25 C 5.494671 7.669238 2.858274 4.832110 6.598600 26 C 3.955462 4.229447 4.394130 11.252564 4.539599 27 C 4.283726 4.257602 5.156638 11.401317 4.590553 28 C 5.347331 4.780142 6.511547 12.710146 5.399593 29 C 6.047921 5.251588 7.185710 13.808741 6.091082 30 C 5.820421 5.224356 6.662943 13.694751 6.051957 31 C 4.844079 4.732868 5.331292 12.482491 5.326510 32 H 2.100660 2.150703 6.337817 9.554299 1.081679 33 H 3.230893 2.150493 6.104617 12.184556 3.146808 34 H 3.245665 4.995455 1.870688 8.083820 4.361172 35 H 5.084543 6.084251 3.317759 10.924785 6.118691 36 H 6.862823 8.894419 3.349041 7.722187 8.172627 37 H 6.827107 9.044441 4.066047 5.637504 8.043353 38 H 7.998376 10.238895 5.828091 3.490270 9.046046 39 H 6.583303 8.611363 4.881048 3.490887 7.425906 40 H 5.112926 7.166186 2.511531 5.648129 6.184393 41 H 4.070502 4.330611 4.901800 10.585479 4.386833 42 H 6.984914 5.956881 8.262009 14.806538 6.898224 43 H 6.625581 5.913560 7.425715 14.613676 6.835791 44 H 3.262949 3.967111 4.052266 10.891592 4.125074 45 H 2.528182 4.201303 2.746051 9.134566 3.763261 46 H 5.591812 6.854562 2.958829 9.579600 6.576966 47 H 6.618226 7.837107 3.472622 10.541180 7.685542 48 H 6.028581 6.809860 4.157303 11.270447 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325131 1.554211 0.000000 14 C 4.741589 2.544817 1.562845 0.000000 15 C 5.811378 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953197 2.505704 1.501892 2.481009 17 C 7.163185 4.732705 4.781184 3.914677 4.691750 18 C 6.620817 4.331971 4.226437 3.661897 4.345059 19 C 10.283931 8.883720 8.850378 8.888764 9.227563 20 C 7.323152 5.299766 5.225424 4.916013 5.463378 21 C 8.297311 6.323705 6.461975 6.129586 6.763481 22 C 9.169046 7.399770 7.522652 7.323798 7.871664 23 C 9.172314 7.598246 7.554881 7.514456 7.902491 24 C 8.301172 6.773167 6.532754 6.569447 6.830694 25 C 7.334515 5.583027 5.284152 5.209677 5.523121 26 C 3.186987 2.502848 1.520204 2.534762 3.001301 27 C 3.558673 3.558898 2.529422 3.631764 3.688049 28 C 4.185987 4.691688 3.804271 4.784155 4.697497 29 C 4.493380 5.048924 4.347065 5.135737 5.137932 30 C 4.198648 4.366756 3.844404 4.425713 4.665962 31 C 3.550108 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596353 7.553059 33 H 1.080664 2.847370 3.527435 4.801006 5.821615 34 H 4.367841 2.664206 1.921353 2.471337 3.047986 35 H 4.861885 2.744815 2.170122 1.093028 2.158158 36 H 8.081405 5.685952 5.839993 4.953252 5.697586 37 H 8.536342 6.468926 6.753577 6.299209 7.052295 38 H 10.000323 8.254377 8.482536 8.257731 8.857436 39 H 8.558278 7.242845 6.880255 7.044923 7.164095 40 H 6.801273 5.117904 4.578756 4.582142 4.735614 41 H 3.866223 3.802877 2.723067 3.875150 3.838119 42 H 5.317319 6.094080 5.431388 6.189477 6.109228 43 H 4.861314 5.049465 4.694528 5.099568 5.379332 44 H 2.727159 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989645 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032127 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760450 2.481929 3.717060 1.403020 26 C 3.850539 6.217349 5.715419 10.201494 6.704822 27 C 4.868683 7.214053 6.515480 10.418052 7.307861 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977099 8.523773 12.808449 9.494578 30 C 5.864869 8.202112 7.933819 12.641159 9.044730 31 C 4.514116 6.830391 6.574636 11.406107 7.713063 32 H 6.760681 7.930245 7.035214 8.807446 7.110767 33 H 5.676589 7.563481 7.156861 11.195674 8.010053 34 H 2.411574 4.130464 3.107317 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611673 2.942314 37 H 4.824474 2.746861 2.727994 4.584370 2.163250 38 H 6.862317 5.077539 4.648186 2.673236 3.408985 39 H 6.175242 5.882384 4.631241 2.673440 3.409786 40 H 3.767088 4.026929 2.681443 4.593204 2.153046 41 H 4.889044 7.109842 6.235671 9.645630 6.838939 42 H 7.644930 10.048614 9.603722 13.823507 10.567167 43 H 6.510232 8.766095 8.639194 13.541786 9.826112 44 H 3.358539 5.079302 4.952741 9.799776 6.063224 45 H 2.559667 3.873056 3.486729 8.044826 4.416083 46 H 2.756278 4.797541 4.168465 8.517331 5.049759 47 H 2.702842 4.532561 4.420772 9.432610 5.596547 48 H 3.435154 5.726780 5.396695 10.188783 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967761 8.999355 8.948746 7.848946 6.649158 27 C 8.626417 9.519904 9.267740 8.056522 6.988389 28 C 10.012713 10.904178 10.626536 9.394499 8.353493 29 C 10.779939 11.772547 11.621582 10.443291 9.318877 30 C 10.267471 11.363472 11.376514 10.290888 9.073308 31 C 8.911973 10.034651 10.110560 9.076330 7.823785 32 H 7.870870 8.303510 8.027281 7.276876 6.788493 33 H 9.013814 9.972194 10.032675 9.142562 8.093465 34 H 5.029117 5.919987 5.767523 4.660863 3.470306 35 H 6.798028 8.064151 8.383623 7.524475 6.151316 36 H 2.940063 4.261568 5.278895 5.290531 4.290619 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173520 8.950669 8.566805 7.304540 6.340145 42 H 11.858488 12.838624 12.658133 11.460018 10.359173 43 H 11.003513 12.152398 12.248221 11.207617 9.956457 44 H 7.008770 8.164225 8.485003 7.726911 6.498086 45 H 5.334788 6.432244 6.740320 6.042841 4.862289 46 H 6.414290 7.393187 7.255121 6.088671 4.861374 47 H 6.810863 7.960169 8.092011 7.109738 5.797927 48 H 7.817833 8.910151 8.888499 7.764006 6.487891 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409708 6.183887 6.968709 7.043654 33 H 3.030657 3.512066 3.879354 3.860339 3.416330 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009262 5.062527 4.102169 36 H 7.271775 8.289729 9.586771 10.019102 9.199823 37 H 8.272274 9.072997 10.446416 11.099590 10.462159 38 H 9.974976 10.538954 11.924231 12.763898 12.310533 39 H 8.074734 8.095889 9.377887 10.519131 10.509570 40 H 5.839951 6.066696 7.409612 8.421506 8.264743 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978429 4.908928 4.961400 4.031809 45 H 3.453184 4.464926 5.683818 6.108721 5.414066 46 H 3.329985 3.685397 4.785849 5.490954 5.257437 47 H 4.009112 4.748892 5.679454 6.002245 5.433260 48 H 2.665062 3.207688 3.966854 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989118 4.939227 0.000000 35 H 2.822376 7.099864 4.712157 3.477652 0.000000 36 H 7.829596 8.735620 8.487387 5.170400 5.219458 37 H 9.082733 8.330963 9.187317 5.557959 6.815587 38 H 10.966902 9.052518 10.808171 6.942229 8.936792 39 H 9.373914 7.330060 9.424419 4.961396 8.060586 40 H 7.073556 6.440767 7.518521 2.702735 5.604247 41 H 3.371261 5.056071 4.098343 3.176402 4.531535 42 H 3.392062 7.725364 4.622341 6.934254 6.071689 43 H 2.137792 7.847882 3.938391 6.552724 4.573022 44 H 2.798017 5.163449 2.683094 3.642086 2.564056 45 H 4.096693 4.614386 3.792528 2.553044 3.056115 46 H 4.259933 7.311397 6.160070 2.614720 3.063811 47 H 4.433114 8.530622 6.745530 3.861263 2.517166 48 H 3.079325 7.764581 5.621796 3.716571 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324840 0.000000 38 H 4.726919 2.462429 0.000000 39 H 6.304293 4.963999 4.308053 0.000000 40 H 4.757457 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731396 9.990727 7.242110 5.376613 42 H 11.087237 12.184111 13.834465 11.493605 9.442167 43 H 9.715364 11.115023 13.068773 11.478050 9.187941 44 H 5.965134 7.011296 8.965125 8.253649 6.074892 45 H 4.771748 5.428798 7.244243 6.627692 4.575766 46 H 5.813793 6.860504 8.424266 6.308075 3.967235 47 H 5.432611 7.011643 8.900189 7.514962 5.116663 48 H 6.732035 8.111480 9.907130 8.017537 5.634210 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958048 4.510632 0.000000 45 H 4.539420 7.164355 6.068057 1.773115 0.000000 46 H 3.523766 6.454823 6.092444 4.758597 4.400916 47 H 4.916921 6.925443 6.014080 4.910574 4.845285 48 H 3.563211 5.188126 4.585723 4.419878 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432698358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888612098 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000007 -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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2780. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3229 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2780. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2198 1152. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000122 -0.000003042 -0.000001896 2 9 -0.000000477 -0.000001648 -0.000000904 3 9 0.000002102 0.000002592 0.000001288 4 8 0.000000636 0.000000644 0.000000343 5 7 -0.000002079 0.000000793 0.000000696 6 7 -0.000002151 0.000001390 0.000001413 7 7 -0.000002984 0.000002102 0.000001888 8 7 0.000000496 -0.000000835 -0.000000659 9 7 0.000000118 0.000002068 0.000001242 10 6 -0.000002730 0.000002335 0.000001861 11 6 -0.000002279 0.000001223 0.000001043 12 6 -0.000001533 -0.000000407 0.000000011 13 6 0.000000173 -0.000000198 -0.000000132 14 6 0.000000764 -0.000001353 -0.000000924 15 6 0.000002327 -0.000001151 -0.000001128 16 6 0.000000294 -0.000001567 -0.000001156 17 6 -0.000000394 -0.000002498 -0.000001523 18 6 -0.000000021 -0.000001426 -0.000000817 19 6 0.000000234 0.000001402 0.000001012 20 6 0.000000047 -0.000000668 -0.000000383 21 6 -0.000000675 -0.000000997 -0.000000535 22 6 -0.000000685 -0.000000300 -0.000000094 23 6 0.000000016 0.000000794 0.000000422 24 6 0.000000820 0.000001135 0.000000522 25 6 0.000000783 0.000000425 0.000000153 26 6 0.000000459 0.000000163 0.000000007 27 6 0.000001183 0.000001244 0.000000567 28 6 0.000001480 0.000001516 0.000000749 29 6 0.000001111 0.000000822 0.000000318 30 6 0.000000449 -0.000000265 -0.000000263 31 6 0.000000117 -0.000000601 -0.000000333 32 1 -0.000003044 0.000003074 0.000002460 33 1 -0.000002311 0.000000651 0.000000839 34 1 0.000000533 0.000000462 0.000000200 35 1 0.000000358 -0.000001993 -0.000001343 36 1 -0.000000678 -0.000003133 -0.000001857 37 1 -0.000001284 -0.000001826 -0.000000953 38 1 -0.000001208 -0.000000610 -0.000000181 39 1 0.000001397 0.000001951 0.000001018 40 1 0.000001337 0.000000714 0.000000220 41 1 0.000001448 0.000001829 0.000000905 42 1 0.000001354 0.000001084 0.000000456 43 1 0.000000137 -0.000000871 -0.000000580 44 1 -0.000001841 -0.000000990 -0.000000379 45 1 -0.000001727 -0.000000622 -0.000000079 46 1 0.000002712 -0.000000453 -0.000000742 47 1 0.000002733 -0.000001961 -0.000001700 48 1 0.000002602 -0.000001000 -0.000001071 ------------------------------------------------------------------- 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 0.000000154 RMS 0.000000036 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= -3.46D-11 DEPred=-4.61D-12 R= 7.49D+00 Trust test= 7.49D+00 RLast= 4.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-2.02243048D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278074D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 -0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 -0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24829 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09593 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59041 D16 0.54157 0.00000 0.00000 0.00000 0.00000 0.54158 D17 1.48099 -0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94594 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98310 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32950 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00000 -0.00000 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85478 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28468 D75 -0.29984 -0.00000 0.00000 -0.00002 -0.00002 -0.29985 D76 2.84390 -0.00000 0.00000 -0.00002 -0.00002 2.84388 D77 3.13309 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.064283D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995280 7.984998 6.707002 2 9 0 -2.013257 10.796950 2.824105 3 9 0 2.465011 9.474915 0.055343 4 8 0 1.049352 8.394186 4.508637 5 7 0 1.082624 11.161263 5.094712 6 7 0 2.109824 10.877157 5.921977 7 7 0 2.698281 12.493234 4.451691 8 7 0 -0.529508 7.361452 6.476906 9 7 0 3.814718 4.262522 11.911965 10 6 0 3.050874 11.702736 5.498306 11 6 0 1.451396 12.117214 4.223886 12 6 0 -0.144341 10.404385 5.144985 13 6 0 -0.083827 9.167761 4.205479 14 6 0 -1.387557 8.322382 4.373125 15 6 0 -1.376788 7.100102 3.447924 16 6 0 -1.519748 7.874607 5.800606 17 6 0 -2.201343 7.297042 8.062451 18 6 0 -0.888211 7.035642 7.764945 19 6 0 3.015735 4.734951 11.210630 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089906 6.416703 10.052587 22 6 0 0.857146 5.851901 10.892021 23 6 0 2.034201 5.314795 10.349163 24 6 0 2.251411 5.349789 8.964339 25 6 0 1.294765 5.913908 8.134129 26 6 0 0.063576 9.644275 2.769433 27 6 0 1.204425 9.322829 2.034227 28 6 0 1.351662 9.799486 0.739534 29 6 0 0.395586 10.598720 0.128779 30 6 0 -0.747995 10.925729 0.851695 31 6 0 -0.893003 10.448031 2.145213 32 1 0 4.024818 11.739421 5.967470 33 1 0 0.788524 12.504029 3.463090 34 1 0 0.848974 7.941035 5.352921 35 1 0 -2.242247 8.957261 4.125854 36 1 0 -2.739487 7.104885 8.980152 37 1 0 -0.985574 6.851410 10.484968 38 1 0 0.697395 5.831426 11.965106 39 1 0 3.163156 4.933104 8.548622 40 1 0 1.454046 5.936088 7.061422 41 1 0 1.973110 8.705237 2.482059 42 1 0 0.544977 10.954414 -0.884948 43 1 0 -1.528243 11.547343 0.425289 44 1 0 -0.975348 11.056832 4.874950 45 1 0 -0.275457 10.079373 6.178278 46 1 0 -0.498772 6.482913 3.651685 47 1 0 -2.274098 6.495431 3.601926 48 1 0 -1.346551 7.413051 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893703 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621611 4.241520 4.796238 0.000000 5 N 5.414558 3.856535 5.490902 2.828657 0.000000 6 N 5.919708 5.157814 6.042338 3.047503 1.349156 7 N 7.604424 5.265454 5.337841 4.418643 2.190427 8 N 2.553779 5.229447 7.393939 2.726430 4.352929 9 N 9.344760 12.619558 13.021914 8.917801 10.076304 10 C 7.199896 5.798036 5.910353 3.991495 2.080886 11 C 6.558506 3.963117 5.038443 3.755483 1.344683 12 C 4.052306 3.005568 5.794574 2.422961 1.442510 13 C 4.016604 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900327 2.441730 3.831674 15 C 3.744883 3.802752 5.648784 2.947188 5.025300 16 C 1.735204 4.200381 7.172680 2.922229 4.251204 17 C 1.714895 6.302778 9.520072 4.939670 5.875723 18 C 2.541705 6.310711 8.753977 4.025336 5.294817 19 C 8.183995 11.505320 12.133053 7.885009 9.079584 20 C 3.979910 7.584071 9.423500 4.682784 5.989992 21 C 4.700392 8.668148 10.762209 5.995308 6.961766 22 C 6.075005 9.888579 11.538850 6.873700 7.864410 23 C 6.759512 10.151967 11.111027 6.675651 7.918076 24 C 6.290283 9.249941 9.820005 5.528705 7.079074 25 C 4.972986 7.936212 8.906011 4.399568 6.067766 26 C 5.254926 2.375896 3.627928 2.357818 2.957471 27 C 6.423561 3.626350 2.351210 2.647476 3.572288 28 C 7.602562 4.082040 1.346480 4.033906 4.571039 29 C 7.848728 3.620304 2.356024 4.946770 5.044698 30 C 6.926962 2.346885 3.614200 4.797123 4.627077 31 C 5.594285 1.355584 4.073177 3.684670 3.620960 32 H 7.995273 6.872216 6.520295 4.708736 3.122896 33 H 6.727688 3.342514 4.857868 4.248765 2.133473 34 H 4.075998 4.769018 5.747060 0.978935 3.239002 35 H 2.859139 2.265269 6.244622 3.361279 4.105007 36 H 2.450968 7.214962 10.599814 6.001003 6.794069 37 H 4.426846 8.678263 11.294530 6.499047 7.204660 38 H 6.776532 10.749975 12.579426 7.892436 8.703900 39 H 7.115614 9.692783 9.656669 5.724399 7.419439 40 H 4.911227 7.321545 7.913943 3.566894 5.595386 41 H 6.561539 4.514795 2.592937 2.248800 3.694724 42 H 8.887551 4.508484 2.599922 5.991654 6.007345 43 H 7.369017 2.559814 4.514188 5.767159 5.363693 44 H 4.107640 2.313170 6.129204 3.365008 2.072306 45 H 3.473240 3.845171 6.735419 2.717107 2.046701 46 H 4.221821 4.646447 5.538029 2.604615 5.144910 47 H 3.518580 4.379053 6.626819 3.933537 5.938517 48 H 4.646180 3.474806 4.927621 3.338423 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431050 6.391816 0.000000 9 N 9.085154 11.164530 7.616793 0.000000 10 C 1.321610 1.358164 5.711702 9.852678 0.000000 11 C 2.203357 1.322123 5.622931 11.242243 2.086688 12 C 2.430738 3.595059 3.343921 9.959350 3.466979 13 C 3.268104 4.342754 2.936114 9.932268 4.233656 14 C 4.599728 5.839200 2.466886 10.018994 5.691440 15 C 5.704695 6.833711 3.156092 10.326838 6.707644 16 C 4.712095 6.398677 1.304333 8.879887 5.969635 17 C 5.998751 8.002770 2.305024 7.760158 7.319205 18 C 5.209797 7.322970 1.376178 6.856057 6.514278 19 C 8.155809 10.294415 6.471120 1.163372 9.010100 20 C 5.577827 7.807470 2.454856 5.389419 6.800966 21 C 6.465013 8.721711 3.724418 4.831549 7.651674 22 C 7.178004 9.432652 4.867730 3.509080 8.254506 23 C 7.109540 9.314030 5.075016 2.592271 8.085186 24 C 6.310927 8.461234 4.238823 3.509214 7.280965 25 C 5.494705 7.669272 2.858276 4.832110 6.598637 26 C 3.955460 4.229449 4.394130 11.252565 4.539599 27 C 4.283723 4.257606 5.156638 11.401318 4.590553 28 C 5.347327 4.780144 6.511547 12.710147 5.399592 29 C 6.047916 5.251587 7.185710 13.808742 6.091078 30 C 5.820417 5.224354 6.662943 13.694753 6.051953 31 C 4.844076 4.732866 5.331291 12.482492 5.326507 32 H 2.100660 2.150703 6.337825 9.554328 1.081679 33 H 3.230893 2.150493 6.104621 12.184571 3.146808 34 H 3.245671 4.995465 1.870687 8.083820 4.361180 35 H 5.084544 6.084250 3.317759 10.924785 6.118692 36 H 6.862819 8.894413 3.349041 7.722186 8.172623 37 H 6.827080 9.044412 4.066043 5.637505 8.043325 38 H 7.998360 10.238879 5.828088 3.490270 9.046030 39 H 6.583353 8.611418 4.881050 3.490887 7.425965 40 H 5.112978 7.166239 2.511535 5.648130 6.184450 41 H 4.070500 4.330618 4.901801 10.585479 4.386835 42 H 6.984909 5.956879 8.262009 14.806540 6.898220 43 H 6.625577 5.913556 7.425714 14.613678 6.835785 44 H 3.262950 3.967109 4.052268 10.891601 4.125073 45 H 2.528184 4.201303 2.746055 9.134575 3.763262 46 H 5.591814 6.854569 2.958825 9.579590 6.576971 47 H 6.618228 7.837110 3.472621 10.541172 7.685545 48 H 6.028580 6.809862 4.157300 11.270439 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325134 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811380 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953195 2.505703 1.501892 2.481009 17 C 7.163180 4.732700 4.781182 3.914677 4.691752 18 C 6.620818 4.331970 4.226436 3.661897 4.345058 19 C 10.283946 8.883727 8.850380 8.888763 9.227556 20 C 7.323158 5.299769 5.225424 4.916013 5.463375 21 C 8.297300 6.323695 6.461967 6.129583 6.763480 22 C 9.169040 7.399764 7.522646 7.323795 7.871661 23 C 9.172327 7.598252 7.554881 7.514455 7.902485 24 C 8.301202 6.773184 6.532762 6.569447 6.830684 25 C 7.334544 5.583045 5.284161 5.209678 5.523112 26 C 3.186990 2.502847 1.520204 2.534761 3.001301 27 C 3.558677 3.558897 2.529422 3.631764 3.688050 28 C 4.185990 4.691687 3.804271 4.784156 4.697498 29 C 4.493380 5.048922 4.347064 5.135737 5.137933 30 C 4.198646 4.366754 3.844404 4.425712 4.665962 31 C 3.550106 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596355 7.553062 33 H 1.080664 2.847369 3.527438 4.801007 5.821617 34 H 4.367849 2.664209 1.921353 2.471336 3.047983 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081399 5.685947 5.839991 4.953252 5.697589 37 H 8.536314 6.468904 6.753563 6.299204 7.052296 38 H 10.000307 8.254364 8.482526 8.257727 8.857436 39 H 8.558323 7.242872 6.880269 7.044925 7.164083 40 H 6.801318 5.117934 4.578774 4.582144 4.735601 41 H 3.866229 3.802877 2.723067 3.875151 3.838120 42 H 5.317319 6.094078 5.431388 6.189477 6.109229 43 H 4.861311 5.049463 4.694528 5.099566 5.379332 44 H 2.727156 1.090495 2.193534 2.810509 4.225312 45 H 3.309753 1.091109 2.181672 2.753609 4.188534 46 H 5.989650 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590448 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032128 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451131 2.424764 25 C 4.148633 3.760448 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201495 6.704822 27 C 4.868683 7.214053 6.515480 10.418053 7.307862 28 C 6.128997 8.515350 7.874787 11.750000 8.692423 29 C 6.577152 8.977097 8.523772 12.808450 9.494577 30 C 5.864867 8.202109 7.933818 12.641160 9.044729 31 C 4.514114 6.830388 6.574634 11.406108 7.713062 32 H 6.760684 7.930244 7.035219 8.807472 7.110779 33 H 5.676588 7.563474 7.156861 11.195687 8.010057 34 H 2.411572 4.130462 3.107315 7.020440 3.705658 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824471 2.746865 2.727993 4.584371 2.163250 38 H 6.862316 5.077541 4.648186 2.673236 3.408985 39 H 6.175243 5.882381 4.631241 2.673440 3.409785 40 H 3.767089 4.026925 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645631 6.838939 42 H 7.644929 10.048612 9.603721 13.823508 10.567166 43 H 6.510230 8.766092 8.639192 13.541787 9.826111 44 H 3.358537 5.079296 4.952740 9.799784 6.063227 45 H 2.559666 3.873050 3.486729 8.044834 4.416087 46 H 2.756277 4.797542 4.168462 8.517322 5.049754 47 H 2.702843 4.532566 4.420773 9.432603 5.596545 48 H 3.435154 5.726783 5.396694 10.188776 6.502491 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967753 8.999349 8.948746 7.848954 6.649167 27 C 8.626410 9.519898 9.267741 8.056530 6.988398 28 C 10.012706 10.904172 10.626536 9.394507 8.353501 29 C 10.779932 11.772541 11.621582 10.443298 9.318885 30 C 10.267463 11.363466 11.376515 10.290895 9.073315 31 C 8.911966 10.034645 10.110561 9.076337 7.823792 32 H 7.870861 8.303507 8.027303 7.276921 6.788534 33 H 9.013803 9.972188 10.032686 9.142588 8.093490 34 H 5.029109 5.919981 5.767523 4.660871 3.470315 35 H 6.798026 8.064150 8.383623 7.524476 6.151318 36 H 2.940066 4.261570 5.278893 5.290526 4.290614 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159207 1.085231 2.150504 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173513 8.950663 8.566805 7.304549 6.340155 42 H 11.858481 12.838617 12.658133 11.460026 10.359181 43 H 11.003506 12.152392 12.248222 11.207623 9.956464 44 H 7.008761 8.164220 8.485009 7.726928 6.498102 45 H 5.334777 6.432238 6.740327 6.042860 4.862309 46 H 6.414288 7.393183 7.255112 6.088658 4.861362 47 H 6.810867 7.960170 8.092005 7.109725 5.797914 48 H 7.817831 8.910148 8.888492 7.763997 6.487883 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409708 6.183885 6.968705 7.043650 33 H 3.030661 3.512073 3.879360 3.860342 3.416330 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062525 4.102167 36 H 7.271773 8.289728 9.586770 10.019101 9.199821 37 H 8.272260 9.072984 10.446402 11.099576 10.462144 38 H 9.974966 10.538944 11.924221 12.763888 12.310523 39 H 8.074748 8.095904 9.377902 10.519145 10.509583 40 H 5.839967 6.066713 7.409628 8.421521 8.264757 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961398 4.031806 45 H 3.453183 4.464926 5.683818 6.108720 5.414065 46 H 3.329986 3.685400 4.785853 5.490957 5.257439 47 H 4.009112 4.748893 5.679455 6.002245 5.433258 48 H 2.665062 3.207688 3.966854 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.360999 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989128 4.939234 0.000000 35 H 2.822374 7.099865 4.712154 3.477652 0.000000 36 H 7.829593 8.735617 8.487378 5.170397 5.219459 37 H 9.082718 8.330934 9.187290 5.557945 6.815582 38 H 10.966892 9.052502 10.808155 6.942220 8.936790 39 H 9.373927 7.330127 9.424458 4.961410 8.060589 40 H 7.073569 6.440828 7.518561 2.702757 5.604251 41 H 3.371261 5.056073 4.098351 3.176403 4.531536 42 H 3.392062 7.725359 4.622343 6.934255 6.071687 43 H 2.137792 7.847877 3.938388 6.552723 4.573020 44 H 2.798014 5.163448 2.683090 3.642088 2.564055 45 H 4.096692 4.614387 3.792526 2.553048 3.056116 46 H 4.259934 7.311402 6.160076 2.614716 3.063811 47 H 4.433113 8.530626 6.745530 3.861261 2.517165 48 H 3.079326 7.764581 5.621798 3.716568 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726923 2.462430 0.000000 39 H 6.304287 4.964000 4.308053 0.000000 40 H 4.757450 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731383 9.990717 7.242126 5.376633 42 H 11.087235 12.184097 13.834455 11.493619 9.442182 43 H 9.715361 11.115009 13.068763 11.478063 9.187953 44 H 5.965128 7.011275 8.965113 8.253674 6.074918 45 H 4.771742 5.428775 7.244231 6.627721 4.575799 46 H 5.813795 6.860504 8.424264 6.308059 3.967218 47 H 5.432618 7.011653 8.900194 7.514945 5.116643 48 H 6.732039 8.111480 9.907128 8.017526 5.634199 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958045 4.510629 0.000000 45 H 4.539421 7.164354 6.068055 1.773115 0.000000 46 H 3.523769 6.454826 6.092446 4.758596 4.400916 47 H 4.916922 6.925443 6.014078 4.910572 4.845286 48 H 3.563210 5.188127 4.585723 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431316714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887230445 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000006 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 1358 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 542. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3335 928. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000300 -0.000002988 -0.000001854 2 9 -0.000000525 -0.000001613 -0.000000998 3 9 0.000002132 0.000002575 0.000001275 4 8 0.000000631 0.000000839 0.000000411 5 7 -0.000002073 0.000000695 0.000000800 6 7 -0.000002280 0.000001470 0.000001256 7 7 -0.000002783 0.000002204 0.000001758 8 7 0.000000390 -0.000000917 -0.000000638 9 7 0.000000192 0.000002025 0.000001317 10 6 -0.000002745 0.000002271 0.000001994 11 6 -0.000002468 0.000001036 0.000001160 12 6 -0.000001359 -0.000000343 -0.000000016 13 6 0.000000054 -0.000000156 -0.000000146 14 6 0.000000773 -0.000001265 -0.000000986 15 6 0.000002271 -0.000001203 -0.000001128 16 6 0.000000422 -0.000001701 -0.000001040 17 6 -0.000000299 -0.000002571 -0.000001592 18 6 0.000000058 -0.000001338 -0.000000855 19 6 -0.000000041 0.000001570 0.000000756 20 6 0.000000022 -0.000000609 -0.000000482 21 6 -0.000000665 -0.000001058 -0.000000512 22 6 -0.000000601 -0.000000365 -0.000000116 23 6 0.000000178 0.000000715 0.000000510 24 6 0.000000803 0.000001137 0.000000686 25 6 0.000000786 0.000000456 0.000000163 26 6 0.000000558 0.000000131 -0.000000005 27 6 0.000001149 0.000001210 0.000000613 28 6 0.000001419 0.000001568 0.000000730 29 6 0.000001130 0.000000795 0.000000323 30 6 0.000000425 -0.000000270 -0.000000210 31 6 0.000000144 -0.000000542 -0.000000423 32 1 -0.000002986 0.000003074 0.000002448 33 1 -0.000002304 0.000000689 0.000000813 34 1 0.000000576 0.000000450 0.000000179 35 1 0.000000349 -0.000002021 -0.000001318 36 1 -0.000000716 -0.000003111 -0.000001865 37 1 -0.000001303 -0.000001865 -0.000000945 38 1 -0.000001232 -0.000000630 -0.000000208 39 1 0.000001389 0.000002007 0.000001018 40 1 0.000001355 0.000000743 0.000000249 41 1 0.000001455 0.000001817 0.000000913 42 1 0.000001354 0.000001082 0.000000462 43 1 0.000000142 -0.000000871 -0.000000574 44 1 -0.000001845 -0.000001076 -0.000000301 45 1 -0.000001694 -0.000000635 -0.000000131 46 1 0.000002723 -0.000000450 -0.000000739 47 1 0.000002737 -0.000001960 -0.000001695 48 1 0.000002598 -0.000000998 -0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003111 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 0.000000182 RMS 0.000000042 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= 2.27D-11 DEPred=-5.06D-12 R=-4.49D+00 Trust test=-4.49D+00 RLast= 4.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-3.57812197D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278082D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 -0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00001 0.00001 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00000 -0.00000 2.59040 D16 0.54158 -0.00000 0.00000 -0.00000 -0.00000 0.54157 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94594 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00003 0.00003 2.85479 D74 -0.28468 0.00000 0.00000 0.00003 0.00003 -0.28465 D75 -0.29985 0.00000 0.00000 0.00003 0.00003 -0.29983 D76 2.84388 0.00000 0.00000 0.00003 0.00003 2.84391 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02811 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 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 0.000022 0.000004 NO Predicted change in Energy=-1.101181D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995286 7.984990 6.707000 2 9 0 -2.013255 10.796960 2.824108 3 9 0 2.465000 9.474905 0.055336 4 8 0 1.049349 8.394185 4.508633 5 7 0 1.082633 11.161256 5.094713 6 7 0 2.109832 10.877146 5.921978 7 7 0 2.698300 12.493212 4.451686 8 7 0 -0.529510 7.361455 6.476907 9 7 0 3.814724 4.262544 11.911972 10 6 0 3.050887 11.702716 5.498303 11 6 0 1.451412 12.117201 4.223882 12 6 0 -0.144335 10.404385 5.144987 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387561 8.322387 4.373127 15 6 0 -1.376798 7.100108 3.447924 16 6 0 -1.519751 7.874609 5.800607 17 6 0 -2.201348 7.297033 8.062448 18 6 0 -0.888214 7.035640 7.764945 19 6 0 3.015739 4.734968 11.210635 20 6 0 0.111599 6.450097 8.664309 21 6 0 -0.089925 6.416671 10.052584 22 6 0 0.857129 5.851874 10.892020 23 6 0 2.034204 5.314807 10.349166 24 6 0 2.251431 5.349834 8.964346 25 6 0 1.294783 5.913948 8.134135 26 6 0 0.063573 9.644276 2.769432 27 6 0 1.204418 9.322825 2.034223 28 6 0 1.351654 9.799481 0.739530 29 6 0 0.395580 10.598719 0.128777 30 6 0 -0.747997 10.925733 0.851696 31 6 0 -0.893004 10.448037 2.145214 32 1 0 4.024833 11.739394 5.967467 33 1 0 0.788543 12.504019 3.463086 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957269 4.125859 36 1 0 -2.739493 7.104873 8.980148 37 1 0 -0.985610 6.851346 10.484963 38 1 0 0.697363 5.831372 11.965102 39 1 0 3.163191 4.933179 8.548633 40 1 0 1.454079 5.936153 7.061431 41 1 0 1.973101 8.705229 2.482053 42 1 0 0.544971 10.954413 -0.884950 43 1 0 -1.528244 11.547351 0.425292 44 1 0 -0.975341 11.056836 4.874956 45 1 0 -0.275450 10.079371 6.178279 46 1 0 -0.498782 6.482917 3.651680 47 1 0 -2.274109 6.495439 3.601929 48 1 0 -1.346565 7.413058 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893711 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621615 4.241520 4.796236 0.000000 5 N 5.414569 3.856537 5.490905 2.828654 0.000000 6 N 5.919716 5.157817 6.042344 3.047501 1.349157 7 N 7.604435 5.265457 5.337837 4.418633 2.190427 8 N 2.553779 5.229448 7.393939 2.726431 4.352925 9 N 9.344761 12.619556 13.021915 8.917801 10.076288 10 C 7.199905 5.798038 5.910355 3.991488 2.080886 11 C 6.558518 3.963120 5.038439 3.755474 1.344683 12 C 4.052317 3.005570 5.794576 2.422959 1.442510 13 C 4.016608 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900325 2.441730 3.831674 15 C 3.744876 3.802754 5.648780 2.947190 5.025300 16 C 1.735205 4.200384 7.172679 2.922230 4.251205 17 C 1.714895 6.302783 9.520072 4.939673 5.875731 18 C 2.541705 6.310714 8.753978 4.025339 5.294817 19 C 8.183996 11.505319 12.133054 7.885010 9.079569 20 C 3.979910 7.584073 9.423501 4.682786 5.989987 21 C 4.700392 8.668160 10.762221 5.995323 6.961786 22 C 6.075004 9.888588 11.538861 6.873712 7.864424 23 C 6.759514 10.151967 11.111028 6.675652 7.918064 24 C 6.290286 9.249932 9.819994 5.528693 7.079038 25 C 4.972989 7.936202 8.905999 4.399554 6.067730 26 C 5.254929 2.375896 3.627928 2.357817 2.957473 27 C 6.423562 3.626350 2.351210 2.647475 3.572290 28 C 7.602563 4.082040 1.346480 4.033905 4.571042 29 C 7.848731 3.620304 2.356024 4.946770 5.044701 30 C 6.926966 2.346885 3.614200 4.797122 4.627080 31 C 5.594289 1.355584 4.073177 3.684670 3.620962 32 H 7.995281 6.872219 6.520298 4.708729 3.122896 33 H 6.727701 3.342517 4.857859 4.248756 2.133473 34 H 4.076002 4.769019 5.747059 0.978935 3.238996 35 H 2.859139 2.265272 6.244622 3.361279 4.105007 36 H 2.450967 7.214967 10.599814 6.001007 6.794078 37 H 4.426845 8.678285 11.294551 6.499071 7.204704 38 H 6.776530 10.749990 12.579444 7.892454 8.703927 39 H 7.115617 9.692766 9.656647 5.724376 7.419382 40 H 4.911232 7.321527 7.913918 3.566862 5.595325 41 H 6.561539 4.514795 2.592937 2.248799 3.694725 42 H 8.887553 4.508484 2.599922 5.991654 6.007349 43 H 7.369022 2.559813 4.514188 5.767159 5.363697 44 H 4.107651 2.313174 6.129208 3.365007 2.072307 45 H 3.473252 3.845174 6.735419 2.717105 2.046700 46 H 4.221816 4.646447 5.538022 2.604615 5.144908 47 H 3.518569 4.379056 6.626816 3.933538 5.938516 48 H 4.646174 3.474806 4.927619 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431044 6.391808 0.000000 9 N 9.085133 11.164505 7.616794 0.000000 10 C 1.321610 1.358164 5.711694 9.852652 0.000000 11 C 2.203357 1.322123 5.622925 11.242224 2.086688 12 C 2.430738 3.595059 3.343919 9.959340 3.466979 13 C 3.268104 4.342750 2.936114 9.932266 4.233654 14 C 4.599727 5.839197 2.466887 10.018996 5.691438 15 C 5.704695 6.833706 3.156096 10.326848 6.707641 16 C 4.712094 6.398675 1.304333 8.879888 5.969633 17 C 5.998758 8.002777 2.305024 7.760159 7.319212 18 C 5.209796 7.322969 1.376178 6.856057 6.514275 19 C 8.155789 10.294392 6.471121 1.163372 9.010076 20 C 5.577820 7.807462 2.454857 5.389419 6.800957 21 C 6.465034 8.721733 3.724422 4.831549 7.651695 22 C 7.178017 9.432666 4.867733 3.509079 8.254520 23 C 7.109524 9.314011 5.075017 2.592271 8.085165 24 C 6.310881 8.461185 4.238821 3.509214 7.280912 25 C 5.494659 7.669225 2.858274 4.832110 6.598587 26 C 3.955463 4.229445 4.394131 11.252564 4.539599 27 C 4.283728 4.257601 5.156638 11.401318 4.590553 28 C 5.347332 4.780141 6.511547 12.710147 5.399594 29 C 6.047922 5.251587 7.185710 13.808742 6.091082 30 C 5.820422 5.224355 6.662943 13.694752 6.051957 31 C 4.844079 4.732867 5.331292 12.482491 5.326510 32 H 2.100660 2.150703 6.337816 9.554296 1.081679 33 H 3.230893 2.150493 6.104617 12.184554 3.146807 34 H 3.245665 4.995453 1.870689 8.083820 4.361170 35 H 5.084543 6.084250 3.317759 10.924785 6.118691 36 H 6.862827 8.894424 3.349041 7.722188 8.172632 37 H 6.827126 9.044462 4.066049 5.637504 8.043374 38 H 7.998390 10.238911 5.828092 3.490270 9.046062 39 H 6.583283 8.611341 4.881047 3.490887 7.425883 40 H 5.112903 7.166163 2.511529 5.648129 6.184369 41 H 4.070504 4.330610 4.901801 10.585480 4.386834 42 H 6.984915 5.956880 8.262009 14.806540 6.898224 43 H 6.625581 5.913559 7.425715 14.613676 6.835790 44 H 3.262949 3.967112 4.052265 10.891590 4.125075 45 H 2.528182 4.201303 2.746050 9.134563 3.763261 46 H 5.591812 6.854560 2.958831 9.579604 6.576965 47 H 6.618226 7.837106 3.472623 10.541182 7.685542 48 H 6.028582 6.809859 4.157304 11.270450 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325130 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811377 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953197 2.505704 1.501892 2.481009 17 C 7.163188 4.732708 4.781185 3.914677 4.691748 18 C 6.620818 4.331972 4.226438 3.661897 4.345059 19 C 10.283929 8.883718 8.850378 8.888765 9.227565 20 C 7.323152 5.299766 5.225425 4.916014 5.463379 21 C 8.297320 6.323712 6.461980 6.129588 6.763481 22 C 9.169054 7.399776 7.522656 7.323799 7.871664 23 C 9.172313 7.598245 7.554881 7.514457 7.902493 24 C 8.301161 6.773159 6.532750 6.569446 6.830697 25 C 7.334504 5.583018 5.284148 5.209676 5.523124 26 C 3.186986 2.502848 1.520204 2.534761 3.001301 27 C 3.558672 3.558898 2.529422 3.631763 3.688047 28 C 4.185987 4.691689 3.804271 4.784155 4.697495 29 C 4.493379 5.048924 4.347065 5.135737 5.137931 30 C 4.198647 4.366756 3.844404 4.425713 4.665961 31 C 3.550107 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596352 7.553058 33 H 1.080664 2.847370 3.527434 4.801005 5.821613 34 H 4.367839 2.664205 1.921353 2.471337 3.047986 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081409 5.685955 5.839994 4.953252 5.697584 37 H 8.536360 6.468939 6.753586 6.299212 7.052293 38 H 10.000336 8.254385 8.482542 8.257733 8.857436 39 H 8.558260 7.242833 6.880249 7.044922 7.164100 40 H 6.801253 5.117889 4.578747 4.582140 4.735619 41 H 3.866223 3.802878 2.723067 3.875149 3.838117 42 H 5.317319 6.094080 5.431388 6.189476 6.109227 43 H 4.861313 5.049465 4.694528 5.099568 5.379331 44 H 2.727160 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989643 4.211117 2.772593 2.166578 1.092407 47 H 6.772779 4.711350 3.507551 2.172200 1.092936 48 H 5.768925 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716916 3.032125 2.500736 3.716767 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760037 2.451131 2.424764 25 C 4.148632 3.760452 2.481929 3.717060 1.403020 26 C 3.850539 6.217349 5.715420 10.201494 6.704823 27 C 4.868683 7.214054 6.515481 10.418054 7.307862 28 C 6.128997 8.515351 7.874788 11.750000 8.692424 29 C 6.577152 8.977100 8.523774 12.808450 9.494578 30 C 5.864869 8.202112 7.933820 12.641159 9.044730 31 C 4.514116 6.830392 6.574637 11.406107 7.713063 32 H 6.760682 7.930249 7.035216 8.807443 7.110768 33 H 5.676590 7.563484 7.156862 11.195672 8.010053 34 H 2.411574 4.130466 3.107318 7.020440 3.705660 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611674 2.942314 37 H 4.824476 2.746859 2.727994 4.584370 2.163250 38 H 6.862318 5.077538 4.648186 2.673236 3.408985 39 H 6.175241 5.882386 4.631241 2.673440 3.409786 40 H 3.767088 4.026931 2.681443 4.593204 2.153046 41 H 4.889044 7.109842 6.235671 9.645631 6.838940 42 H 7.644930 10.048614 9.603723 13.823508 10.567167 43 H 6.510232 8.766096 8.639195 13.541786 9.826112 44 H 3.358539 5.079303 4.952741 9.799774 6.063224 45 H 2.559668 3.873059 3.486730 8.044823 4.416082 46 H 2.756278 4.797540 4.168465 8.517334 5.049761 47 H 2.702841 4.532558 4.420772 9.432611 5.596547 48 H 3.435153 5.726779 5.396695 10.188786 6.502495 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967766 8.999359 8.948746 7.848943 6.649155 27 C 8.626422 9.519909 9.267742 8.056519 6.988385 28 C 10.012719 10.904183 10.626537 9.394496 8.353489 29 C 10.779944 11.772552 11.621583 10.443288 9.318874 30 C 10.267475 11.363476 11.376515 10.290885 9.073305 31 C 8.911978 10.034655 10.110561 9.076327 7.823781 32 H 7.870883 8.303521 8.027279 7.276861 6.788479 33 H 9.013823 9.972201 10.032674 9.142552 8.093455 34 H 5.029122 5.919991 5.767524 4.660860 3.470301 35 H 6.798030 8.064152 8.383623 7.524474 6.151315 36 H 2.940061 4.261567 5.278896 5.290533 4.290621 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413705 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173525 8.950674 8.566806 7.304537 6.340142 42 H 11.858493 12.838628 12.658134 11.460015 10.359170 43 H 11.003518 12.152401 12.248222 11.207614 9.956454 44 H 7.008775 8.164229 8.485001 7.726904 6.498078 45 H 5.334795 6.432249 6.740317 6.042832 4.862279 46 H 6.414290 7.393188 7.255124 6.088675 4.861378 47 H 6.810860 7.960167 8.092013 7.109743 5.797932 48 H 7.817833 8.910152 8.888501 7.764010 6.487894 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409709 6.183888 6.968710 7.043654 33 H 3.030655 3.512064 3.879352 3.860337 3.416328 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102169 36 H 7.271776 8.289729 9.586771 10.019103 9.199824 37 H 8.272282 9.073006 10.446424 11.099599 10.462167 38 H 9.974982 10.538961 11.924238 12.763905 12.310539 39 H 8.074728 8.095883 9.377881 10.519125 10.509564 40 H 5.839943 6.066687 7.409604 8.421499 8.264736 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740054 3.978430 4.908930 4.961402 4.031810 45 H 3.453184 4.464926 5.683819 6.108722 5.414066 46 H 3.329984 3.685395 4.785847 5.490953 5.257436 47 H 4.009112 4.748891 5.679453 6.002244 5.433259 48 H 2.665062 3.207687 3.966853 4.283288 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965038 4.162949 0.000000 34 H 4.428195 4.989117 4.939225 0.000000 35 H 2.822376 7.099864 4.712156 3.477652 0.000000 36 H 7.829597 8.735625 8.487390 5.170401 5.219458 37 H 9.082741 8.330985 9.187333 5.557967 6.815589 38 H 10.966908 9.052536 10.808183 6.942235 8.936794 39 H 9.373908 7.330034 9.424402 4.961390 8.060584 40 H 7.073548 6.440741 7.518503 2.702724 5.604245 41 H 3.371261 5.056072 4.098342 3.176402 4.531535 42 H 3.392062 7.725364 4.622339 6.934254 6.071688 43 H 2.137792 7.847882 3.938389 6.552724 4.573022 44 H 2.798018 5.163449 2.683096 3.642086 2.564056 45 H 4.096694 4.614385 3.792529 2.553043 3.056115 46 H 4.259932 7.311396 6.160068 2.614720 3.063811 47 H 4.433114 8.530622 6.745528 3.861263 2.517166 48 H 3.079325 7.764581 5.621795 3.716572 2.482325 36 37 38 39 40 36 H 0.000000 37 H 2.324834 0.000000 38 H 4.726916 2.462429 0.000000 39 H 6.304296 4.963999 4.308053 0.000000 40 H 4.757460 4.302352 4.962821 2.477659 0.000000 41 H 8.185043 8.731405 9.990735 7.242104 5.376604 42 H 11.087237 12.184120 13.834472 11.493600 9.442160 43 H 9.715364 11.115031 13.068778 11.478045 9.187934 44 H 5.965136 7.011308 8.965132 8.253637 6.074879 45 H 4.771752 5.428812 7.244252 6.627678 4.575750 46 H 5.813792 6.860503 8.424266 6.308081 3.967243 47 H 5.432608 7.011638 8.900185 7.514970 5.116672 48 H 6.732033 8.111480 9.907130 8.017541 5.634215 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958050 4.510633 0.000000 45 H 4.539420 7.164356 6.068057 1.773115 0.000000 46 H 3.523763 6.454821 6.092443 4.758596 4.400915 47 H 4.916919 6.925442 6.014080 4.910574 4.845285 48 H 3.563209 5.188125 4.585722 4.419879 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432590183 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888503932 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000013 -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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 54. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2910 2774. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3452. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2386 567. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000134 -0.000003051 -0.000001920 2 9 -0.000000492 -0.000001646 -0.000000896 3 9 0.000002074 0.000002601 0.000001301 4 8 0.000000618 0.000000640 0.000000302 5 7 -0.000002022 0.000000703 0.000000714 6 7 -0.000002227 0.000001469 0.000001323 7 7 -0.000002928 0.000002156 0.000001885 8 7 0.000000504 -0.000000855 -0.000000578 9 7 0.000000121 0.000002067 0.000001242 10 6 -0.000002712 0.000002272 0.000001899 11 6 -0.000002333 0.000001208 0.000001101 12 6 -0.000001532 -0.000000392 0.000000034 13 6 0.000000238 -0.000000162 -0.000000122 14 6 0.000000729 -0.000001393 -0.000000931 15 6 0.000002351 -0.000001145 -0.000001124 16 6 0.000000301 -0.000001540 -0.000001133 17 6 -0.000000405 -0.000002496 -0.000001491 18 6 -0.000000005 -0.000001400 -0.000000944 19 6 0.000000227 0.000001405 0.000001005 20 6 0.000000052 -0.000000688 -0.000000344 21 6 -0.000000695 -0.000000975 -0.000000539 22 6 -0.000000663 -0.000000314 -0.000000090 23 6 0.000000019 0.000000793 0.000000439 24 6 0.000000819 0.000001139 0.000000506 25 6 0.000000792 0.000000407 0.000000142 26 6 0.000000429 0.000000173 0.000000037 27 6 0.000001189 0.000001253 0.000000553 28 6 0.000001521 0.000001502 0.000000731 29 6 0.000001078 0.000000830 0.000000338 30 6 0.000000467 -0.000000267 -0.000000288 31 6 0.000000140 -0.000000607 -0.000000330 32 1 -0.000003035 0.000003088 0.000002454 33 1 -0.000002323 0.000000648 0.000000814 34 1 0.000000529 0.000000454 0.000000226 35 1 0.000000346 -0.000001992 -0.000001346 36 1 -0.000000664 -0.000003142 -0.000001856 37 1 -0.000001287 -0.000001820 -0.000000961 38 1 -0.000001214 -0.000000609 -0.000000178 39 1 0.000001397 0.000001953 0.000001017 40 1 0.000001328 0.000000722 0.000000223 41 1 0.000001453 0.000001824 0.000000908 42 1 0.000001355 0.000001082 0.000000459 43 1 0.000000142 -0.000000874 -0.000000580 44 1 -0.000001834 -0.000000991 -0.000000404 45 1 -0.000001742 -0.000000612 -0.000000080 46 1 0.000002704 -0.000000454 -0.000000744 47 1 0.000002725 -0.000001965 -0.000001702 48 1 0.000002601 -0.000000999 -0.000001074 ------------------------------------------------------------------- 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 0.000000153 RMS 0.000000035 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= -1.73D-11 DEPred=-1.10D-11 R= 1.57D+00 Trust test= 1.57D+00 RLast= 6.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-2.31406648D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278072D-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 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89459 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59041 D16 0.54157 0.00000 0.00000 0.00000 0.00000 0.54157 D17 1.48099 0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65841 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70724 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94594 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14163 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00000 -0.00000 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27574 D68 -2.86784 -0.00000 0.00000 -0.00000 -0.00000 -2.86784 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28465 -0.00000 0.00000 -0.00002 -0.00002 -0.28468 D75 -0.29983 -0.00000 0.00000 -0.00002 -0.00002 -0.29985 D76 2.84391 -0.00000 0.00000 -0.00002 -0.00002 2.84389 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02811 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 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 0.000016 0.000004 NO Predicted change in Energy=-6.393707D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995282 7.984995 6.707001 2 9 0 -2.013256 10.796953 2.824106 3 9 0 2.465007 9.474911 0.055340 4 8 0 1.049351 8.394186 4.508636 5 7 0 1.082627 11.161262 5.094713 6 7 0 2.109826 10.877155 5.921978 7 7 0 2.698287 12.493229 4.451691 8 7 0 -0.529508 7.361453 6.476906 9 7 0 3.814719 4.262527 11.911967 10 6 0 3.050877 11.702731 5.498306 11 6 0 1.451401 12.117211 4.223885 12 6 0 -0.144339 10.404385 5.144985 13 6 0 -0.083827 9.167762 4.205479 14 6 0 -1.387558 8.322383 4.373126 15 6 0 -1.376790 7.100104 3.447924 16 6 0 -1.519749 7.874608 5.800606 17 6 0 -2.201344 7.297039 8.062450 18 6 0 -0.888212 7.035641 7.764945 19 6 0 3.015736 4.734955 11.210631 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089911 6.416695 10.052586 22 6 0 0.857142 5.851894 10.892021 23 6 0 2.034202 5.314798 10.349164 24 6 0 2.251416 5.349801 8.964341 25 6 0 1.294770 5.913918 8.134130 26 6 0 0.063575 9.644275 2.769433 27 6 0 1.204423 9.322828 2.034226 28 6 0 1.351659 9.799484 0.739532 29 6 0 0.395583 10.598719 0.128778 30 6 0 -0.747996 10.925730 0.851695 31 6 0 -0.893003 10.448033 2.145213 32 1 0 4.024822 11.739415 5.967471 33 1 0 0.788530 12.504026 3.463089 34 1 0 0.848974 7.941035 5.352921 35 1 0 -2.242247 8.957263 4.125856 36 1 0 -2.739489 7.104881 8.980151 37 1 0 -0.985584 6.851393 10.484967 38 1 0 0.697386 5.831411 11.965105 39 1 0 3.163165 4.933123 8.548625 40 1 0 1.454055 5.936105 7.061424 41 1 0 1.973108 8.705235 2.482057 42 1 0 0.544974 10.954413 -0.884949 43 1 0 -1.528244 11.547345 0.425290 44 1 0 -0.975346 11.056834 4.874950 45 1 0 -0.275456 10.079374 6.178278 46 1 0 -0.498774 6.482914 3.651684 47 1 0 -2.274101 6.495433 3.601927 48 1 0 -1.346554 7.413053 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893705 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621612 4.241520 4.796238 0.000000 5 N 5.414562 3.856535 5.490904 2.828657 0.000000 6 N 5.919710 5.157814 6.042341 3.047503 1.349156 7 N 7.604427 5.265455 5.337843 4.418641 2.190427 8 N 2.553779 5.229447 7.393939 2.726430 4.352928 9 N 9.344761 12.619557 13.021916 8.917801 10.076300 10 C 7.199899 5.798036 5.910356 3.991494 2.080886 11 C 6.558510 3.963118 5.038443 3.755481 1.344683 12 C 4.052310 3.005568 5.794575 2.422961 1.442510 13 C 4.016605 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900326 2.441730 3.831674 15 C 3.744880 3.802753 5.648782 2.947188 5.025300 16 C 1.735204 4.200381 7.172680 2.922229 4.251204 17 C 1.714895 6.302779 9.520072 4.939671 5.875726 18 C 2.541705 6.310711 8.753978 4.025337 5.294817 19 C 8.183995 11.505319 12.133055 7.885010 9.079581 20 C 3.979910 7.584071 9.423501 4.682785 5.989991 21 C 4.700392 8.668151 10.762213 5.995312 6.961772 22 C 6.075004 9.888581 11.538854 6.873703 7.864414 23 C 6.759513 10.151967 11.111028 6.675652 7.918074 24 C 6.290284 9.249939 9.820003 5.528702 7.079065 25 C 4.972987 7.936209 8.906008 4.399564 6.067757 26 C 5.254927 2.375896 3.627928 2.357818 2.957472 27 C 6.423562 3.626350 2.351210 2.647476 3.572290 28 C 7.602562 4.082040 1.346480 4.033906 4.571040 29 C 7.848728 3.620304 2.356024 4.946770 5.044699 30 C 6.926963 2.346885 3.614200 4.797123 4.627078 31 C 5.594286 1.355584 4.073177 3.684670 3.620961 32 H 7.995275 6.872217 6.520299 4.708735 3.122896 33 H 6.727692 3.342515 4.857866 4.248763 2.133473 34 H 4.075999 4.769018 5.747060 0.978935 3.239000 35 H 2.859139 2.265269 6.244622 3.361279 4.105007 36 H 2.450968 7.214963 10.599814 6.001005 6.794072 37 H 4.426846 8.678268 11.294536 6.499053 7.204672 38 H 6.776531 10.749979 12.579431 7.892441 8.703908 39 H 7.115614 9.692778 9.656664 5.724393 7.419424 40 H 4.911228 7.321540 7.913937 3.566886 5.595371 41 H 6.561539 4.514795 2.592937 2.248800 3.694725 42 H 8.887551 4.508484 2.599922 5.991654 6.007346 43 H 7.369018 2.559814 4.514188 5.767159 5.363694 44 H 4.107644 2.313170 6.129205 3.365008 2.072306 45 H 3.473244 3.845170 6.735420 2.717107 2.046700 46 H 4.221819 4.646447 5.538027 2.604615 5.144909 47 H 3.518577 4.379054 6.626817 3.933537 5.938517 48 H 4.646178 3.474807 4.927619 3.338423 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431048 6.391813 0.000000 9 N 9.085149 11.164524 7.616793 0.000000 10 C 1.321610 1.358164 5.711700 9.852672 0.000000 11 C 2.203357 1.322123 5.622929 11.242239 2.086688 12 C 2.430738 3.595059 3.343921 9.959348 3.466979 13 C 3.268104 4.342754 2.936113 9.932268 4.233656 14 C 4.599728 5.839199 2.466886 10.018994 5.691440 15 C 5.704695 6.833710 3.156093 10.326840 6.707644 16 C 4.712094 6.398676 1.304333 8.879887 5.969635 17 C 5.998753 8.002772 2.305024 7.760158 7.319207 18 C 5.209797 7.322970 1.376178 6.856057 6.514277 19 C 8.155804 10.294410 6.471120 1.163372 9.010094 20 C 5.577826 7.807468 2.454856 5.389419 6.800964 21 C 6.465019 8.721717 3.724419 4.831549 7.651679 22 C 7.178007 9.432656 4.867731 3.509080 8.254510 23 C 7.109536 9.314026 5.075016 2.592271 8.085181 24 C 6.310916 8.461222 4.238822 3.509214 7.280952 25 C 5.494693 7.669260 2.858275 4.832110 6.598624 26 C 3.955462 4.229449 4.394130 11.252565 4.539600 27 C 4.283726 4.257606 5.156638 11.401319 4.590555 28 C 5.347330 4.780145 6.511547 12.710148 5.399594 29 C 6.047919 5.251589 7.185709 13.808743 6.091081 30 C 5.820419 5.224355 6.662942 13.694753 6.051955 31 C 4.844077 4.732867 5.331291 12.482492 5.326509 32 H 2.100660 2.150703 6.337822 9.554320 1.081679 33 H 3.230893 2.150493 6.104620 12.184567 3.146808 34 H 3.245670 4.995462 1.870687 8.083820 4.361178 35 H 5.084544 6.084250 3.317759 10.924785 6.118691 36 H 6.862822 8.894417 3.349041 7.722186 8.172626 37 H 6.827092 9.044425 4.066044 5.637505 8.043338 38 H 7.998369 10.238887 5.828089 3.490270 9.046038 39 H 6.583336 8.611399 4.881049 3.490887 7.425944 40 H 5.112959 7.166219 2.511533 5.648129 6.184429 41 H 4.070502 4.330617 4.901801 10.585480 4.386837 42 H 6.984912 5.956881 8.262009 14.806540 6.898223 43 H 6.625579 5.913558 7.425714 14.613678 6.835788 44 H 3.262949 3.967109 4.052267 10.891599 4.125073 45 H 2.528184 4.201303 2.746054 9.134573 3.763262 46 H 5.591814 6.854567 2.958826 9.579593 6.576970 47 H 6.618227 7.837110 3.472622 10.541174 7.685545 48 H 6.028580 6.809862 4.157301 11.270441 6.879825 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325133 1.554211 0.000000 14 C 4.741589 2.544817 1.562845 0.000000 15 C 5.811380 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953196 2.505703 1.501892 2.481009 17 C 7.163183 4.732703 4.781183 3.914677 4.691751 18 C 6.620819 4.331971 4.226437 3.661897 4.345058 19 C 10.283942 8.883725 8.850379 8.888763 9.227558 20 C 7.323156 5.299769 5.225424 4.916013 5.463376 21 C 8.297305 6.323700 6.461970 6.129584 6.763480 22 C 9.169044 7.399768 7.522648 7.323796 7.871662 23 C 9.172323 7.598251 7.554882 7.514455 7.902487 24 C 8.301191 6.773178 6.532759 6.569447 6.830688 25 C 7.334534 5.583038 5.284158 5.209678 5.523115 26 C 3.186989 2.502847 1.520204 2.534761 3.001301 27 C 3.558677 3.558898 2.529422 3.631764 3.688049 28 C 4.185990 4.691687 3.804271 4.784155 4.697497 29 C 4.493381 5.048923 4.347064 5.135736 5.137932 30 C 4.198647 4.366754 3.844404 4.425712 4.665961 31 C 3.550107 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596355 7.553061 33 H 1.080664 2.847370 3.527437 4.801007 5.821616 34 H 4.367846 2.664208 1.921353 2.471336 3.047984 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081403 5.685950 5.839992 4.953252 5.697587 37 H 8.536326 6.468914 6.753569 6.299206 7.052295 38 H 10.000315 8.254370 8.482530 8.257729 8.857435 39 H 8.558307 7.242862 6.880264 7.044924 7.164087 40 H 6.801301 5.117922 4.578767 4.582143 4.735605 41 H 3.866228 3.802878 2.723067 3.875150 3.838119 42 H 5.317320 6.094078 5.431388 6.189476 6.109228 43 H 4.861312 5.049463 4.694528 5.099566 5.379331 44 H 2.727157 1.090495 2.193534 2.810510 4.225313 45 H 3.309753 1.091109 2.181672 2.753608 4.188534 46 H 5.989649 4.211117 2.772594 2.166578 1.092407 47 H 6.772781 4.711350 3.507551 2.172200 1.092936 48 H 5.768927 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716914 3.032128 2.500736 3.716767 1.403224 22 C 5.971891 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942896 3.760036 2.451131 2.424764 25 C 4.148632 3.760449 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201495 6.704822 27 C 4.868683 7.214053 6.515480 10.418054 7.307862 28 C 6.128997 8.515351 7.874787 11.750001 8.692423 29 C 6.577151 8.977098 8.523773 12.808451 9.494578 30 C 5.864867 8.202110 7.933818 12.641160 9.044729 31 C 4.514114 6.830389 6.574635 11.406108 7.713062 32 H 6.760683 7.930245 7.035218 8.807465 7.110776 33 H 5.676589 7.563478 7.156862 11.195684 8.010056 34 H 2.411573 4.130463 3.107316 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824472 2.746864 2.727993 4.584371 2.163250 38 H 6.862316 5.077540 4.648186 2.673236 3.408985 39 H 6.175242 5.882382 4.631241 2.673440 3.409785 40 H 3.767089 4.026926 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645632 6.838940 42 H 7.644929 10.048612 9.603721 13.823509 10.567167 43 H 6.510230 8.766093 8.639192 13.541787 9.826111 44 H 3.358538 5.079300 4.952742 9.799782 6.063227 45 H 2.559667 3.873053 3.486730 8.044833 4.416086 46 H 2.756277 4.797541 4.168462 8.517325 5.049755 47 H 2.702843 4.532564 4.420773 9.432605 5.596546 48 H 3.435154 5.726781 5.396694 10.188778 6.502491 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967757 8.999352 8.948746 7.848951 6.649164 27 C 8.626413 9.519901 9.267742 8.056527 6.988395 28 C 10.012710 10.904175 10.626537 9.394505 8.353498 29 C 10.779935 11.772544 11.621583 10.443296 9.318882 30 C 10.267466 11.363468 11.376515 10.290893 9.073313 31 C 8.911969 10.034647 10.110561 9.076334 7.823789 32 H 7.870866 8.303511 8.027297 7.276906 6.788520 33 H 9.013808 9.972192 10.032683 9.142579 8.093481 34 H 5.029112 5.919984 5.767524 4.660868 3.470311 35 H 6.798027 8.064151 8.383623 7.524476 6.151317 36 H 2.940065 4.261569 5.278893 5.290528 4.290616 37 H 1.085424 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173517 8.950667 8.566806 7.304546 6.340152 42 H 11.858484 12.838621 12.658134 11.460023 10.359178 43 H 11.003509 12.152394 12.248222 11.207621 9.956461 44 H 7.008766 8.164224 8.485008 7.726922 6.498097 45 H 5.334783 6.432242 6.740326 6.042854 4.862302 46 H 6.414288 7.393184 7.255115 6.088662 4.861366 47 H 6.810865 7.960169 8.092007 7.109730 5.797919 48 H 7.817831 8.910149 8.888494 7.764000 6.487885 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505319 5.409710 6.183888 6.968709 7.043653 33 H 3.030660 3.512071 3.879358 3.860341 3.416330 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762007 4.048221 5.009260 5.062525 4.102167 36 H 7.271774 8.289729 9.586771 10.019101 9.199821 37 H 8.272266 9.072990 10.446408 11.099582 10.462150 38 H 9.974970 10.538949 11.924226 12.763893 12.310528 39 H 8.074743 8.095899 9.377897 10.519140 10.509579 40 H 5.839961 6.066707 7.409622 8.421515 8.264751 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908927 4.961398 4.031806 45 H 3.453183 4.464927 5.683819 6.108720 5.414065 46 H 3.329986 3.685398 4.785851 5.490956 5.257438 47 H 4.009112 4.748892 5.679453 6.002244 5.433258 48 H 2.665061 3.207687 3.966853 4.283288 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361001 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989125 4.939232 0.000000 35 H 2.822374 7.099864 4.712155 3.477652 0.000000 36 H 7.829594 8.735619 8.487383 5.170398 5.219459 37 H 9.082724 8.330947 9.187302 5.557951 6.815584 38 H 10.966896 9.052511 10.808163 6.942224 8.936791 39 H 9.373922 7.330103 9.424444 4.961405 8.060588 40 H 7.073564 6.440806 7.518546 2.702749 5.604249 41 H 3.371261 5.056075 4.098349 3.176403 4.531535 42 H 3.392062 7.725363 4.622343 6.934255 6.071687 43 H 2.137792 7.847879 3.938389 6.552723 4.573020 44 H 2.798014 5.163448 2.683091 3.642087 2.564055 45 H 4.096692 4.614387 3.792527 2.553047 3.056115 46 H 4.259934 7.311401 6.160074 2.614718 3.063811 47 H 4.433112 8.530625 6.745530 3.861262 2.517165 48 H 3.079325 7.764582 5.621798 3.716569 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726921 2.462430 0.000000 39 H 6.304289 4.964000 4.308053 0.000000 40 H 4.757452 4.302352 4.962821 2.477660 0.000000 41 H 8.185043 8.731389 9.990722 7.242121 5.376626 42 H 11.087236 12.184103 13.834460 11.493615 9.442176 43 H 9.715361 11.115014 13.068767 11.478058 9.187948 44 H 5.965132 7.011285 8.965120 8.253665 6.074909 45 H 4.771746 5.428785 7.244237 6.627711 4.575787 46 H 5.813793 6.860503 8.424264 6.308065 3.967224 47 H 5.432615 7.011649 8.900191 7.514951 5.116650 48 H 6.732037 8.111480 9.907128 8.017530 5.634203 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958045 4.510629 0.000000 45 H 4.539421 7.164354 6.068055 1.773115 0.000000 46 H 3.523768 6.454825 6.092445 4.758596 4.400916 47 H 4.916921 6.925442 6.014078 4.910573 4.845286 48 H 3.563209 5.188126 4.585723 4.419877 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431205042 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887118811 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000009 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3606 146. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2198 1152. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000332 -0.000002986 -0.000001847 2 9 -0.000000554 -0.000001606 -0.000000987 3 9 0.000002123 0.000002580 0.000001281 4 8 0.000000608 0.000000850 0.000000403 5 7 -0.000001999 0.000000589 0.000000893 6 7 -0.000002385 0.000001512 0.000001146 7 7 -0.000002671 0.000002237 0.000001780 8 7 0.000000366 -0.000000931 -0.000000592 9 7 0.000000137 0.000002059 0.000001269 10 6 -0.000002745 0.000002270 0.000002008 11 6 -0.000002560 0.000001001 0.000001189 12 6 -0.000001312 -0.000000304 0.000000008 13 6 0.000000072 -0.000000160 -0.000000142 14 6 0.000000759 -0.000001263 -0.000001009 15 6 0.000002272 -0.000001194 -0.000001126 16 6 0.000000483 -0.000001714 -0.000001026 17 6 -0.000000321 -0.000002577 -0.000001556 18 6 0.000000096 -0.000001313 -0.000000955 19 6 0.000000183 0.000001438 0.000000953 20 6 0.000000024 -0.000000624 -0.000000442 21 6 -0.000000703 -0.000001027 -0.000000569 22 6 -0.000000712 -0.000000317 -0.000000072 23 6 0.000000121 0.000000746 0.000000443 24 6 0.000000816 0.000001145 0.000000557 25 6 0.000000740 0.000000476 0.000000141 26 6 0.000000545 0.000000135 0.000000011 27 6 0.000001147 0.000001215 0.000000606 28 6 0.000001438 0.000001562 0.000000721 29 6 0.000001116 0.000000799 0.000000334 30 6 0.000000424 -0.000000269 -0.000000213 31 6 0.000000190 -0.000000556 -0.000000451 32 1 -0.000002988 0.000003079 0.000002440 33 1 -0.000002321 0.000000701 0.000000779 34 1 0.000000578 0.000000447 0.000000181 35 1 0.000000345 -0.000002024 -0.000001318 36 1 -0.000000710 -0.000003111 -0.000001869 37 1 -0.000001283 -0.000001864 -0.000000945 38 1 -0.000001217 -0.000000632 -0.000000169 39 1 0.000001412 0.000001986 0.000001025 40 1 0.000001354 0.000000737 0.000000264 41 1 0.000001457 0.000001816 0.000000915 42 1 0.000001356 0.000001082 0.000000460 43 1 0.000000143 -0.000000872 -0.000000573 44 1 -0.000001851 -0.000001082 -0.000000309 45 1 -0.000001701 -0.000000621 -0.000000145 46 1 0.000002726 -0.000000454 -0.000000738 47 1 0.000002735 -0.000001961 -0.000001695 48 1 0.000002599 -0.000000998 -0.000001061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003111 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 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= -5.00D-12 DEPred=-6.39D-12 R= 7.82D-01 Trust test= 7.82D-01 RLast= 4.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-2.48437140D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278080D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 -0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 -0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89459 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 -0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00000 -0.00000 2.59040 D16 0.54157 -0.00000 0.00000 -0.00000 -0.00000 0.54157 D17 1.48100 0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65841 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70724 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94594 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10195 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06660 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09438 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27574 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86784 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 -0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00002 0.00002 2.85479 D74 -0.28468 0.00000 0.00000 0.00002 0.00002 -0.28466 D75 -0.29985 0.00000 0.00000 0.00002 0.00002 -0.29983 D76 2.84389 0.00000 0.00000 0.00002 0.00002 2.84391 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02811 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.436099D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995286 7.984989 6.706999 2 9 0 -2.013256 10.796960 2.824108 3 9 0 2.464999 9.474905 0.055335 4 8 0 1.049348 8.394185 4.508633 5 7 0 1.082634 11.161255 5.094714 6 7 0 2.109831 10.877144 5.921981 7 7 0 2.698303 12.493210 4.451689 8 7 0 -0.529510 7.361456 6.476907 9 7 0 3.814725 4.262547 11.911972 10 6 0 3.050888 11.702713 5.498307 11 6 0 1.451414 12.117199 4.223884 12 6 0 -0.144336 10.404385 5.144986 13 6 0 -0.083829 9.167762 4.205478 14 6 0 -1.387561 8.322387 4.373127 15 6 0 -1.376799 7.100109 3.447923 16 6 0 -1.519751 7.874608 5.800607 17 6 0 -2.201348 7.297031 8.062448 18 6 0 -0.888214 7.035639 7.764944 19 6 0 3.015741 4.734970 11.210635 20 6 0 0.111599 6.450097 8.664308 21 6 0 -0.089924 6.416671 10.052583 22 6 0 0.857130 5.851875 10.892020 23 6 0 2.034205 5.314808 10.349166 24 6 0 2.251432 5.349836 8.964346 25 6 0 1.294784 5.913948 8.134134 26 6 0 0.063572 9.644276 2.769432 27 6 0 1.204417 9.322825 2.034223 28 6 0 1.351654 9.799481 0.739529 29 6 0 0.395579 10.598719 0.128776 30 6 0 -0.747998 10.925734 0.851696 31 6 0 -0.893005 10.448037 2.145214 32 1 0 4.024833 11.739390 5.967472 33 1 0 0.788547 12.504018 3.463086 34 1 0 0.848972 7.941035 5.352919 35 1 0 -2.242250 8.957269 4.125859 36 1 0 -2.739494 7.104871 8.980147 37 1 0 -0.985610 6.851347 10.484963 38 1 0 0.697363 5.831373 11.965102 39 1 0 3.163192 4.933181 8.548633 40 1 0 1.454079 5.936153 7.061430 41 1 0 1.973101 8.705229 2.482053 42 1 0 0.544970 10.954413 -0.884951 43 1 0 -1.528245 11.547351 0.425291 44 1 0 -0.975341 11.056837 4.874954 45 1 0 -0.275452 10.079371 6.178278 46 1 0 -0.498783 6.482917 3.651680 47 1 0 -2.274110 6.495439 3.601928 48 1 0 -1.346566 7.413059 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893712 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621615 4.241520 4.796236 0.000000 5 N 5.414570 3.856539 5.490906 2.828653 0.000000 6 N 5.919716 5.157818 6.042346 3.047501 1.349156 7 N 7.604436 5.265460 5.337839 4.418631 2.190427 8 N 2.553779 5.229448 7.393939 2.726430 4.352923 9 N 9.344762 12.619556 13.021915 8.917801 10.076285 10 C 7.199905 5.798041 5.910358 3.991488 2.080886 11 C 6.558519 3.963123 5.038439 3.755473 1.344683 12 C 4.052318 3.005570 5.794576 2.422959 1.442509 13 C 4.016609 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900325 2.441730 3.831674 15 C 3.744875 3.802753 5.648780 2.947190 5.025300 16 C 1.735205 4.200385 7.172679 2.922230 4.251204 17 C 1.714895 6.302784 9.520072 4.939673 5.875731 18 C 2.541705 6.310714 8.753977 4.025339 5.294816 19 C 8.183996 11.505319 12.133054 7.885010 9.079567 20 C 3.979910 7.584073 9.423501 4.682786 5.989985 21 C 4.700391 8.668160 10.762221 5.995322 6.961784 22 C 6.075004 9.888588 11.538861 6.873712 7.864421 23 C 6.759514 10.151967 11.111028 6.675652 7.918062 24 C 6.290286 9.249932 9.819994 5.528693 7.079035 25 C 4.972989 7.936202 8.905998 4.399554 6.067727 26 C 5.254930 2.375896 3.627928 2.357817 2.957473 27 C 6.423563 3.626350 2.351210 2.647475 3.572291 28 C 7.602563 4.082040 1.346480 4.033905 4.571043 29 C 7.848731 3.620304 2.356024 4.946770 5.044703 30 C 6.926967 2.346885 3.614200 4.797122 4.627082 31 C 5.594290 1.355584 4.073177 3.684670 3.620964 32 H 7.995280 6.872221 6.520302 4.708728 3.122896 33 H 6.727704 3.342520 4.857858 4.248754 2.133473 34 H 4.076002 4.769019 5.747059 0.978935 3.238994 35 H 2.859139 2.265272 6.244622 3.361279 4.105008 36 H 2.450967 7.214968 10.599814 6.001007 6.794078 37 H 4.426844 8.678284 11.294551 6.499071 7.204701 38 H 6.776530 10.749990 12.579443 7.892454 8.703925 39 H 7.115617 9.692766 9.656647 5.724376 7.419379 40 H 4.911232 7.321527 7.913918 3.566862 5.595323 41 H 6.561539 4.514795 2.592937 2.248799 3.694725 42 H 8.887553 4.508484 2.599922 5.991654 6.007350 43 H 7.369023 2.559813 4.514188 5.767159 5.363699 44 H 4.107654 2.313174 6.129207 3.365007 2.072307 45 H 3.473253 3.845173 6.735420 2.717106 2.046700 46 H 4.221815 4.646447 5.538022 2.604616 5.144907 47 H 3.518568 4.379056 6.626816 3.933538 5.938516 48 H 4.646173 3.474806 4.927619 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431041 6.391806 0.000000 9 N 9.085128 11.164499 7.616794 0.000000 10 C 1.321610 1.358165 5.711691 9.852645 0.000000 11 C 2.203357 1.322124 5.622923 11.242220 2.086688 12 C 2.430738 3.595059 3.343918 9.959339 3.466979 13 C 3.268104 4.342750 2.936113 9.932266 4.233654 14 C 4.599726 5.839197 2.466887 10.018996 5.691438 15 C 5.704694 6.833706 3.156096 10.326849 6.707641 16 C 4.712092 6.398675 1.304333 8.879888 5.969632 17 C 5.998756 8.002777 2.305024 7.760159 7.319210 18 C 5.209793 7.322967 1.376178 6.856057 6.514272 19 C 8.155785 10.294387 6.471121 1.163372 9.010070 20 C 5.577816 7.807459 2.454857 5.389419 6.800952 21 C 6.465030 8.721729 3.724422 4.831549 7.651690 22 C 7.178013 9.432662 4.867733 3.509080 8.254515 23 C 7.109520 9.314006 5.075017 2.592271 8.085159 24 C 6.310877 8.461179 4.238821 3.509214 7.280906 25 C 5.494655 7.669221 2.858274 4.832110 6.598582 26 C 3.955464 4.229447 4.394130 11.252564 4.539601 27 C 4.283730 4.257602 5.156638 11.401318 4.590555 28 C 5.347335 4.780143 6.511547 12.710147 5.399597 29 C 6.047925 5.251591 7.185710 13.808742 6.091086 30 C 5.820424 5.224359 6.662943 13.694752 6.051961 31 C 4.844081 4.732869 5.331292 12.482491 5.326512 32 H 2.100660 2.150703 6.337813 9.554288 1.081679 33 H 3.230893 2.150493 6.104616 12.184551 3.146808 34 H 3.245663 4.995451 1.870688 8.083820 4.361168 35 H 5.084543 6.084251 3.317759 10.924785 6.118691 36 H 6.862825 8.894423 3.349041 7.722188 8.172630 37 H 6.827122 9.044458 4.066049 5.637504 8.043370 38 H 7.998386 10.238906 5.828092 3.490270 9.046057 39 H 6.583279 8.611336 4.881047 3.490888 7.425878 40 H 5.112900 7.166159 2.511530 5.648129 6.184364 41 H 4.070505 4.330610 4.901800 10.585480 4.386835 42 H 6.984918 5.956884 8.262009 14.806540 6.898228 43 H 6.625584 5.913563 7.425715 14.613676 6.835794 44 H 3.262949 3.967112 4.052266 10.891590 4.125074 45 H 2.528181 4.201303 2.746050 9.134563 3.763261 46 H 5.591812 6.854560 2.958831 9.579605 6.576964 47 H 6.618226 7.837106 3.472624 10.541183 7.685541 48 H 6.028582 6.809860 4.157304 11.270451 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325130 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811377 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953197 2.505704 1.501892 2.481009 17 C 7.163188 4.732709 4.781186 3.914677 4.691748 18 C 6.620817 4.331972 4.226438 3.661897 4.345060 19 C 10.283925 8.883718 8.850378 8.888765 9.227566 20 C 7.323150 5.299766 5.225424 4.916014 5.463380 21 C 8.297318 6.323712 6.461979 6.129588 6.763481 22 C 9.169051 7.399775 7.522655 7.323799 7.871664 23 C 9.172309 7.598245 7.554881 7.514457 7.902494 24 C 8.301157 6.773159 6.532750 6.569446 6.830698 25 C 7.334502 5.583018 5.284148 5.209677 5.523125 26 C 3.186987 2.502848 1.520204 2.534761 3.001300 27 C 3.558673 3.558898 2.529422 3.631763 3.688047 28 C 4.185988 4.691689 3.804271 4.784155 4.697495 29 C 4.493381 5.048924 4.347065 5.135737 5.137931 30 C 4.198650 4.366756 3.844404 4.425712 4.665961 31 C 3.550109 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596352 7.553058 33 H 1.080664 2.847370 3.527434 4.801006 5.821614 34 H 4.367837 2.664205 1.921353 2.471337 3.047987 35 H 4.861885 2.744815 2.170122 1.093028 2.158158 36 H 8.081410 5.685956 5.839995 4.953252 5.697584 37 H 8.536357 6.468939 6.753585 6.299211 7.052293 38 H 10.000333 8.254385 8.482542 8.257733 8.857436 39 H 8.558257 7.242833 6.880249 7.044922 7.164101 40 H 6.801250 5.117889 4.578747 4.582140 4.735620 41 H 3.866222 3.802878 2.723067 3.875149 3.838117 42 H 5.317321 6.094080 5.431388 6.189476 6.109227 43 H 4.861316 5.049465 4.694528 5.099568 5.379331 44 H 2.727160 1.090495 2.193534 2.810511 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989643 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768925 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692691 0.000000 20 C 3.590449 2.535598 1.466745 4.226048 0.000000 21 C 4.716915 3.032125 2.500736 3.716767 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850540 6.217350 5.715420 10.201494 6.704823 27 C 4.868683 7.214054 6.515481 10.418054 7.307862 28 C 6.128997 8.515352 7.874788 11.750000 8.692424 29 C 6.577152 8.977100 8.523774 12.808450 9.494578 30 C 5.864869 8.202113 7.933820 12.641159 9.044730 31 C 4.514116 6.830392 6.574637 11.406107 7.713063 32 H 6.760680 7.930246 7.035212 8.807436 7.110763 33 H 5.676590 7.563486 7.156862 11.195669 8.010052 34 H 2.411574 4.130466 3.107318 7.020440 3.705660 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611673 2.942314 37 H 4.824475 2.746859 2.727994 4.584370 2.163250 38 H 6.862318 5.077538 4.648187 2.673236 3.408985 39 H 6.175241 5.882386 4.631241 2.673441 3.409786 40 H 3.767088 4.026931 2.681443 4.593204 2.153046 41 H 4.889043 7.109842 6.235671 9.645631 6.838940 42 H 7.644930 10.048614 9.603722 13.823508 10.567167 43 H 6.510232 8.766096 8.639195 13.541786 9.826112 44 H 3.358540 5.079306 4.952743 9.799774 6.063225 45 H 2.559667 3.873059 3.486731 8.044823 4.416082 46 H 2.756278 4.797539 4.168465 8.517335 5.049761 47 H 2.702841 4.532557 4.420772 9.432613 5.596548 48 H 3.435153 5.726778 5.396695 10.188787 6.502495 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410826 1.386597 0.000000 26 C 7.967765 8.999359 8.948746 7.848943 6.649155 27 C 8.626422 9.519909 9.267741 8.056518 6.988385 28 C 10.012718 10.904183 10.626537 9.394496 8.353489 29 C 10.779944 11.772551 11.621583 10.443288 9.318874 30 C 10.267475 11.363476 11.376515 10.290885 9.073305 31 C 8.911977 10.034654 10.110560 9.076326 7.823781 32 H 7.870877 8.303514 8.027272 7.276854 6.788473 33 H 9.013821 9.972199 10.032672 9.142549 8.093453 34 H 5.029121 5.919991 5.767524 4.660860 3.470301 35 H 6.798029 8.064152 8.383623 7.524474 6.151315 36 H 2.940061 4.261567 5.278895 5.290533 4.290621 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173525 8.950674 8.566806 7.304537 6.340141 42 H 11.858493 12.838628 12.658134 11.460015 10.359170 43 H 11.003517 12.152401 12.248222 11.207614 9.956454 44 H 7.008776 8.164230 8.485002 7.726904 6.498078 45 H 5.334794 6.432248 6.740318 6.042832 4.862279 46 H 6.414291 7.393189 7.255125 6.088676 4.861379 47 H 6.810861 7.960167 8.092014 7.109744 5.797933 48 H 7.817833 8.910152 8.888502 7.764010 6.487895 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505320 5.409712 6.183892 6.968714 7.043658 33 H 3.030655 3.512063 3.879352 3.860338 3.416331 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062527 4.102169 36 H 7.271777 8.289730 9.586772 10.019103 9.199824 37 H 8.272282 9.073005 10.446424 11.099598 10.462166 38 H 9.974982 10.538961 11.924238 12.763905 12.310539 39 H 8.074728 8.095882 9.377881 10.519125 10.509564 40 H 5.839943 6.066687 7.409604 8.421499 8.264736 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978429 4.908929 4.961401 4.031809 45 H 3.453184 4.464927 5.683819 6.108722 5.414066 46 H 3.329984 3.685395 4.785847 5.490952 5.257436 47 H 4.009112 4.748891 5.679453 6.002244 5.433259 48 H 2.665062 3.207687 3.966853 4.283287 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361004 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989115 4.939224 0.000000 35 H 2.822376 7.099864 4.712158 3.477652 0.000000 36 H 7.829597 8.735622 8.487392 5.170401 5.219458 37 H 9.082740 8.330980 9.187332 5.557966 6.815589 38 H 10.966907 9.052529 10.808181 6.942235 8.936793 39 H 9.373908 7.330027 9.424399 4.961390 8.060584 40 H 7.073548 6.440736 7.518501 2.702724 5.604246 41 H 3.371261 5.056074 4.098340 3.176402 4.531535 42 H 3.392062 7.725369 4.622340 6.934254 6.071688 43 H 2.137792 7.847886 3.938392 6.552724 4.573022 44 H 2.798017 5.163449 2.683096 3.642086 2.564057 45 H 4.096693 4.614385 3.792529 2.553043 3.056114 46 H 4.259932 7.311395 6.160068 2.614721 3.063811 47 H 4.433114 8.530621 6.745529 3.861264 2.517166 48 H 3.079325 7.764581 5.621795 3.716573 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324834 0.000000 38 H 4.726916 2.462429 0.000000 39 H 6.304296 4.963999 4.308053 0.000000 40 H 4.757460 4.302352 4.962821 2.477659 0.000000 41 H 8.185043 8.731404 9.990735 7.242104 5.376604 42 H 11.087237 12.184119 13.834472 11.493599 9.442160 43 H 9.715365 11.115030 13.068778 11.478044 9.187934 44 H 5.965139 7.011309 8.965133 8.253637 6.074879 45 H 4.771753 5.428812 7.244252 6.627679 4.575750 46 H 5.813792 6.860503 8.424266 6.308082 3.967244 47 H 5.432607 7.011638 8.900186 7.514971 5.116674 48 H 6.732033 8.111480 9.907130 8.017542 5.634215 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958048 4.510633 0.000000 45 H 4.539420 7.164356 6.068057 1.773115 0.000000 46 H 3.523763 6.454821 6.092443 4.758597 4.400916 47 H 4.916919 6.925442 6.014079 4.910575 4.845285 48 H 3.563209 5.188125 4.585722 4.419879 4.745973 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432581044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888494826 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000008 -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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 856. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 3498 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1508. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3110 1498. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000094 -0.000003058 -0.000001901 2 9 -0.000000503 -0.000001644 -0.000000891 3 9 0.000002082 0.000002599 0.000001300 4 8 0.000000622 0.000000646 0.000000320 5 7 -0.000002058 0.000000692 0.000000736 6 7 -0.000002203 0.000001416 0.000001366 7 7 -0.000002928 0.000002091 0.000001942 8 7 0.000000512 -0.000000836 -0.000000665 9 7 0.000000153 0.000002048 0.000001272 10 6 -0.000002716 0.000002373 0.000001819 11 6 -0.000002285 0.000001257 0.000001058 12 6 -0.000001528 -0.000000403 0.000000033 13 6 0.000000207 -0.000000209 -0.000000119 14 6 0.000000741 -0.000001372 -0.000000918 15 6 0.000002334 -0.000001142 -0.000001124 16 6 0.000000282 -0.000001537 -0.000001170 17 6 -0.000000452 -0.000002483 -0.000001499 18 6 -0.000000038 -0.000001407 -0.000000864 19 6 0.000000028 0.000001523 0.000000832 20 6 0.000000063 -0.000000689 -0.000000343 21 6 -0.000000679 -0.000000989 -0.000000482 22 6 -0.000000548 -0.000000365 -0.000000134 23 6 0.000000082 0.000000753 0.000000481 24 6 0.000000816 0.000001120 0.000000664 25 6 0.000000837 0.000000387 0.000000142 26 6 0.000000436 0.000000176 0.000000035 27 6 0.000001198 0.000001249 0.000000548 28 6 0.000001507 0.000001511 0.000000732 29 6 0.000001091 0.000000827 0.000000334 30 6 0.000000460 -0.000000265 -0.000000282 31 6 0.000000145 -0.000000602 -0.000000353 32 1 -0.000003057 0.000003076 0.000002455 33 1 -0.000002329 0.000000648 0.000000817 34 1 0.000000534 0.000000457 0.000000215 35 1 0.000000354 -0.000001997 -0.000001342 36 1 -0.000000663 -0.000003139 -0.000001857 37 1 -0.000001289 -0.000001806 -0.000000959 38 1 -0.000001216 -0.000000591 -0.000000203 39 1 0.000001365 0.000001954 0.000001010 40 1 0.000001322 0.000000714 0.000000202 41 1 0.000001454 0.000001825 0.000000910 42 1 0.000001355 0.000001082 0.000000459 43 1 0.000000140 -0.000000875 -0.000000579 44 1 -0.000001844 -0.000000986 -0.000000399 45 1 -0.000001739 -0.000000611 -0.000000077 46 1 0.000002712 -0.000000457 -0.000000743 47 1 0.000002732 -0.000001961 -0.000001702 48 1 0.000002602 -0.000000999 -0.000001073 ------------------------------------------------------------------- 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 0.000000198 RMS 0.000000046 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= 3.46D-11 DEPred=-6.44D-12 R=-5.37D+00 Trust test=-5.37D+00 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-4.42030147D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278072D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09594 -0.00000 0.00000 -0.00001 -0.00001 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00001 0.00001 2.59041 D16 0.54157 0.00000 0.00000 0.00001 0.00001 0.54158 D17 1.48099 0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94594 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10195 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06660 0.00000 0.00000 0.00000 0.00000 3.06660 D34 -1.09438 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11688 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00608 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07742 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02835 D73 2.85479 -0.00000 0.00000 -0.00003 -0.00003 2.85476 D74 -0.28466 -0.00000 0.00000 -0.00003 -0.00003 -0.28469 D75 -0.29983 -0.00000 0.00000 -0.00003 -0.00003 -0.29986 D76 2.84391 -0.00000 0.00000 -0.00003 -0.00003 2.84388 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02811 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.372611D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995281 7.984997 6.707001 2 9 0 -2.013257 10.796949 2.824104 3 9 0 2.465012 9.474916 0.055343 4 8 0 1.049351 8.394187 4.508637 5 7 0 1.082623 11.161263 5.094713 6 7 0 2.109823 10.877157 5.921979 7 7 0 2.698281 12.493235 4.451694 8 7 0 -0.529508 7.361452 6.476905 9 7 0 3.814718 4.262522 11.911964 10 6 0 3.050872 11.702736 5.498309 11 6 0 1.451396 12.117214 4.223887 12 6 0 -0.144342 10.404385 5.144985 13 6 0 -0.083827 9.167761 4.205479 14 6 0 -1.387557 8.322382 4.373125 15 6 0 -1.376787 7.100102 3.447924 16 6 0 -1.519748 7.874607 5.800606 17 6 0 -2.201343 7.297042 8.062451 18 6 0 -0.888211 7.035642 7.764945 19 6 0 3.015735 4.734951 11.210629 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089903 6.416708 10.052587 22 6 0 0.857149 5.851906 10.892021 23 6 0 2.034202 5.314795 10.349162 24 6 0 2.251409 5.349785 8.964337 25 6 0 1.294763 5.913904 8.134128 26 6 0 0.063576 9.644275 2.769433 27 6 0 1.204425 9.322830 2.034227 28 6 0 1.351663 9.799487 0.739534 29 6 0 0.395586 10.598720 0.128778 30 6 0 -0.747995 10.925728 0.851694 31 6 0 -0.893003 10.448031 2.145212 32 1 0 4.024817 11.739421 5.967474 33 1 0 0.788525 12.504029 3.463091 34 1 0 0.848974 7.941035 5.352922 35 1 0 -2.242248 8.957260 4.125854 36 1 0 -2.739486 7.104884 8.980152 37 1 0 -0.985570 6.851418 10.484968 38 1 0 0.697399 5.831433 11.965106 39 1 0 3.163152 4.933096 8.548621 40 1 0 1.454042 5.936081 7.061420 41 1 0 1.973111 8.705238 2.482060 42 1 0 0.544978 10.954414 -0.884948 43 1 0 -1.528244 11.547342 0.425288 44 1 0 -0.975349 11.056832 4.874948 45 1 0 -0.275459 10.079374 6.178277 46 1 0 -0.498771 6.482913 3.651685 47 1 0 -2.274098 6.495431 3.601926 48 1 0 -1.346550 7.413050 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893704 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621611 4.241520 4.796238 0.000000 5 N 5.414558 3.856536 5.490902 2.828657 0.000000 6 N 5.919707 5.157815 6.042338 3.047503 1.349156 7 N 7.604423 5.265456 5.337843 4.418643 2.190427 8 N 2.553779 5.229447 7.393939 2.726429 4.352928 9 N 9.344760 12.619558 13.021913 8.917800 10.076303 10 C 7.199895 5.798037 5.910354 3.991495 2.080886 11 C 6.558506 3.963119 5.038443 3.755483 1.344683 12 C 4.052306 3.005568 5.794574 2.422961 1.442510 13 C 4.016604 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900327 2.441730 3.831674 15 C 3.744883 3.802752 5.648784 2.947188 5.025300 16 C 1.735204 4.200381 7.172680 2.922229 4.251204 17 C 1.714895 6.302778 9.520072 4.939669 5.875722 18 C 2.541704 6.310710 8.753977 4.025336 5.294816 19 C 8.183995 11.505320 12.133052 7.885009 9.079583 20 C 3.979910 7.584071 9.423500 4.682784 5.989991 21 C 4.700393 8.668147 10.762207 5.995306 6.961762 22 C 6.075005 9.888578 11.538848 6.873698 7.864407 23 C 6.759512 10.151967 11.111026 6.675651 7.918075 24 C 6.290283 9.249943 9.820005 5.528706 7.079076 25 C 4.972986 7.936213 8.906012 4.399569 6.067769 26 C 5.254926 2.375896 3.627928 2.357818 2.957471 27 C 6.423561 3.626350 2.351210 2.647476 3.572288 28 C 7.602562 4.082040 1.346480 4.033906 4.571039 29 C 7.848728 3.620304 2.356024 4.946770 5.044698 30 C 6.926962 2.346885 3.614200 4.797123 4.627078 31 C 5.594285 1.355584 4.073177 3.684670 3.620960 32 H 7.995271 6.872217 6.520296 4.708736 3.122896 33 H 6.727688 3.342516 4.857868 4.248765 2.133473 34 H 4.075998 4.769018 5.747060 0.978935 3.239001 35 H 2.859139 2.265269 6.244623 3.361279 4.105007 36 H 2.450968 7.214962 10.599814 6.001003 6.794068 37 H 4.426847 8.678260 11.294527 6.499044 7.204654 38 H 6.776532 10.749974 12.579423 7.892434 8.703895 39 H 7.115613 9.692785 9.656670 5.724401 7.419443 40 H 4.911226 7.321547 7.913945 3.566898 5.595392 41 H 6.561539 4.514795 2.592937 2.248800 3.694724 42 H 8.887551 4.508484 2.599922 5.991654 6.007345 43 H 7.369017 2.559814 4.514188 5.767159 5.363694 44 H 4.107641 2.313170 6.129203 3.365008 2.072306 45 H 3.473239 3.845170 6.735419 2.717108 2.046701 46 H 4.221821 4.646447 5.538029 2.604615 5.144910 47 H 3.518581 4.379053 6.626819 3.933537 5.938517 48 H 4.646181 3.474806 4.927621 3.338422 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431049 6.391815 0.000000 9 N 9.085152 11.164528 7.616792 0.000000 10 C 1.321610 1.358164 5.711701 9.852676 0.000000 11 C 2.203357 1.322123 5.622930 11.242242 2.086688 12 C 2.430738 3.595059 3.343921 9.959350 3.466979 13 C 3.268104 4.342755 2.936113 9.932267 4.233656 14 C 4.599728 5.839201 2.466886 10.018993 5.691440 15 C 5.704695 6.833712 3.156092 10.326837 6.707644 16 C 4.712094 6.398676 1.304333 8.879887 5.969634 17 C 5.998750 8.002768 2.305024 7.760158 7.319203 18 C 5.209795 7.322969 1.376178 6.856056 6.514276 19 C 8.155807 10.294413 6.471120 1.163372 9.010098 20 C 5.577826 7.807468 2.454856 5.389418 6.800964 21 C 6.465008 8.721705 3.724418 4.831549 7.651668 22 C 7.177999 9.432647 4.867730 3.509080 8.254500 23 C 7.109539 9.314028 5.075015 2.592271 8.085183 24 C 6.310930 8.461236 4.238823 3.509214 7.280967 25 C 5.494707 7.669274 2.858276 4.832110 6.598639 26 C 3.955461 4.229450 4.394130 11.252564 4.539600 27 C 4.283724 4.257607 5.156638 11.401317 4.590554 28 C 5.347327 4.780145 6.511547 12.710146 5.399593 29 C 6.047917 5.251589 7.185709 13.808741 6.091080 30 C 5.820418 5.224356 6.662942 13.694752 6.051955 31 C 4.844077 4.732868 5.331291 12.482492 5.326509 32 H 2.100660 2.150703 6.337824 9.554325 1.081679 33 H 3.230893 2.150493 6.104621 12.184570 3.146808 34 H 3.245671 4.995465 1.870687 8.083819 4.361180 35 H 5.084544 6.084251 3.317759 10.924784 6.118692 36 H 6.862817 8.894412 3.349041 7.722185 8.172621 37 H 6.827071 9.044404 4.066042 5.637505 8.043316 38 H 7.998354 10.238871 5.828088 3.490270 9.046022 39 H 6.583358 8.611423 4.881050 3.490886 7.425970 40 H 5.112984 7.166245 2.511535 5.648129 6.184456 41 H 4.070500 4.330618 4.901801 10.585478 4.386835 42 H 6.984910 5.956881 8.262009 14.806539 6.898222 43 H 6.625578 5.913558 7.425714 14.613677 6.835787 44 H 3.262950 3.967108 4.052269 10.891602 4.125073 45 H 2.528185 4.201303 2.746056 9.134576 3.763263 46 H 5.591813 6.854570 2.958825 9.579589 6.576971 47 H 6.618227 7.837111 3.472621 10.541172 7.685545 48 H 6.028579 6.809863 4.157300 11.270438 6.879825 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325134 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953195 2.505703 1.501892 2.481010 17 C 7.163179 4.732700 4.781182 3.914677 4.691752 18 C 6.620817 4.331970 4.226436 3.661897 4.345058 19 C 10.283945 8.883727 8.850379 8.888763 9.227556 20 C 7.323157 5.299769 5.225424 4.916013 5.463375 21 C 8.297295 6.323693 6.461965 6.129583 6.763481 22 C 9.169036 7.399762 7.522644 7.323794 7.871661 23 C 9.172326 7.598252 7.554881 7.514455 7.902484 24 C 8.301204 6.773187 6.532763 6.569447 6.830684 25 C 7.334546 5.583047 5.284163 5.209678 5.523111 26 C 3.186990 2.502847 1.520204 2.534762 3.001301 27 C 3.558678 3.558897 2.529422 3.631764 3.688050 28 C 4.185991 4.691687 3.804271 4.784156 4.697498 29 C 4.493381 5.048922 4.347064 5.135737 5.137933 30 C 4.198648 4.366754 3.844404 4.425712 4.665962 31 C 3.550108 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596355 7.553062 33 H 1.080664 2.847369 3.527439 4.801008 5.821618 34 H 4.367849 2.664209 1.921353 2.471336 3.047983 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081398 5.685947 5.839990 4.953253 5.697589 37 H 8.536307 6.468900 6.753560 6.299203 7.052297 38 H 10.000301 8.254361 8.482524 8.257727 8.857436 39 H 8.558328 7.242876 6.880271 7.044925 7.164082 40 H 6.801324 5.117939 4.578777 4.582145 4.735599 41 H 3.866229 3.802877 2.723067 3.875151 3.838121 42 H 5.317320 6.094078 5.431388 6.189477 6.109229 43 H 4.861313 5.049463 4.694528 5.099566 5.379331 44 H 2.727155 1.090495 2.193534 2.810509 4.225313 45 H 3.309752 1.091109 2.181672 2.753608 4.188534 46 H 5.989651 4.211117 2.772594 2.166578 1.092407 47 H 6.772783 4.711350 3.507551 2.172200 1.092936 48 H 5.768929 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726344 6.610086 5.692689 0.000000 20 C 3.590448 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032129 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942894 3.760036 2.451130 2.424764 25 C 4.148633 3.760447 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715417 10.201494 6.704822 27 C 4.868683 7.214053 6.515480 10.418052 7.307861 28 C 6.128997 8.515350 7.874786 11.749999 8.692423 29 C 6.577152 8.977098 8.523772 12.808449 9.494577 30 C 5.864867 8.202109 7.933817 12.641159 9.044729 31 C 4.514114 6.830388 6.574634 11.406108 7.713062 32 H 6.760683 7.930241 7.035217 8.807469 7.110776 33 H 5.676588 7.563474 7.156860 11.195686 8.010056 34 H 2.411572 4.130461 3.107315 7.020439 3.705658 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611670 2.942312 37 H 4.824470 2.746866 2.727993 4.584371 2.163249 38 H 6.862315 5.077542 4.648186 2.673236 3.408984 39 H 6.175243 5.882381 4.631240 2.673440 3.409785 40 H 3.767090 4.026924 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645630 6.838939 42 H 7.644929 10.048612 9.603721 13.823507 10.567166 43 H 6.510230 8.766092 8.639192 13.541787 9.826111 44 H 3.358537 5.079298 4.952741 9.799785 6.063228 45 H 2.559666 3.873049 3.486730 8.044836 4.416087 46 H 2.756277 4.797542 4.168462 8.517321 5.049754 47 H 2.702844 4.532567 4.420773 9.432602 5.596546 48 H 3.435154 5.726783 5.396694 10.188775 6.502490 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967752 8.999347 8.948746 7.848955 6.649168 27 C 8.626408 9.519896 9.267740 8.056530 6.988399 28 C 10.012704 10.904170 10.626536 9.394508 8.353502 29 C 10.779930 11.772539 11.621582 10.443299 9.318886 30 C 10.267461 11.363464 11.376514 10.290896 9.073317 31 C 8.911964 10.034643 10.110560 9.076338 7.823793 32 H 7.870854 8.303500 8.027301 7.276923 6.788537 33 H 9.013799 9.972184 10.032685 9.142590 8.093492 34 H 5.029107 5.919979 5.767523 4.660872 3.470316 35 H 6.798026 8.064150 8.383623 7.524477 6.151319 36 H 2.940067 4.261570 5.278892 5.290525 4.290613 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173511 8.950661 8.566804 7.304550 6.340156 42 H 11.858479 12.838616 12.658133 11.460026 10.359182 43 H 11.003504 12.152390 12.248221 11.207624 9.956465 44 H 7.008760 8.164220 8.485011 7.726931 6.498105 45 H 5.334775 6.432237 6.740328 6.042864 4.862313 46 H 6.414288 7.393183 7.255112 6.088657 4.861360 47 H 6.810869 7.960171 8.092005 7.109724 5.797913 48 H 7.817831 8.910148 8.888491 7.763996 6.487882 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505319 5.409709 6.183886 6.968707 7.043652 33 H 3.030662 3.512073 3.879360 3.860343 3.416332 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102167 36 H 7.271774 8.289728 9.586770 10.019101 9.199821 37 H 8.272257 9.072981 10.446399 11.099573 10.462142 38 H 9.974963 10.538941 11.924218 12.763885 12.310521 39 H 8.074750 8.095906 9.377904 10.519147 10.509585 40 H 5.839970 6.066716 7.409631 8.421523 8.264759 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740050 3.978426 4.908925 4.961396 4.031804 45 H 3.453183 4.464927 5.683818 6.108720 5.414064 46 H 3.329987 3.685401 4.785853 5.490958 5.257439 47 H 4.009112 4.748893 5.679455 6.002245 5.433258 48 H 2.665062 3.207688 3.966854 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.361000 0.000000 33 H 2.965041 4.162949 0.000000 34 H 4.428195 4.989127 4.939234 0.000000 35 H 2.822374 7.099865 4.712155 3.477652 0.000000 36 H 7.829593 8.735614 8.487378 5.170396 5.219459 37 H 9.082716 8.330924 9.187284 5.557942 6.815581 38 H 10.966890 9.052493 10.808150 6.942217 8.936789 39 H 9.373929 7.330132 9.424463 4.961412 8.060590 40 H 7.073572 6.440835 7.518566 2.702761 5.604251 41 H 3.371261 5.056073 4.098351 3.176403 4.531536 42 H 3.392062 7.725361 4.622344 6.934255 6.071687 43 H 2.137792 7.847879 3.938390 6.552724 4.573020 44 H 2.798013 5.163448 2.683089 3.642088 2.564055 45 H 4.096692 4.614387 3.792526 2.553049 3.056115 46 H 4.259934 7.311402 6.160077 2.614717 3.063811 47 H 4.433112 8.530626 6.745531 3.861261 2.517165 48 H 3.079325 7.764582 5.621799 3.716568 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324852 0.000000 38 H 4.726924 2.462430 0.000000 39 H 6.304286 4.964000 4.308053 0.000000 40 H 4.757448 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731380 9.990714 7.242128 5.376635 42 H 11.087235 12.184094 13.834452 11.493621 9.442184 43 H 9.715361 11.115006 13.068761 11.478065 9.187956 44 H 5.965130 7.011273 8.965112 8.253678 6.074923 45 H 4.771742 5.428770 7.244228 6.627726 4.575805 46 H 5.813795 6.860505 8.424264 6.308057 3.967216 47 H 5.432618 7.011655 8.900196 7.514943 5.116640 48 H 6.732039 8.111480 9.907128 8.017525 5.634197 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466466 5.958044 4.510628 0.000000 45 H 4.539421 7.164354 6.068054 1.773115 0.000000 46 H 3.523770 6.454826 6.092446 4.758596 4.400917 47 H 4.916923 6.925443 6.014078 4.910572 4.845286 48 H 3.563210 5.188127 4.585723 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431397627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887311381 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000015 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 71. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2390 71. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2427 95. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000312 -0.000002976 -0.000001830 2 9 -0.000000533 -0.000001611 -0.000001000 3 9 0.000002149 0.000002571 0.000001270 4 8 0.000000631 0.000000857 0.000000443 5 7 -0.000002081 0.000000689 0.000000851 6 7 -0.000002292 0.000001424 0.000001261 7 7 -0.000002754 0.000002175 0.000001784 8 7 0.000000375 -0.000000917 -0.000000669 9 7 0.000000179 0.000002033 0.000001308 10 6 -0.000002756 0.000002342 0.000001955 11 6 -0.000002471 0.000001029 0.000001128 12 6 -0.000001329 -0.000000327 -0.000000020 13 6 0.000000011 -0.000000193 -0.000000150 14 6 0.000000796 -0.000001226 -0.000000990 15 6 0.000002246 -0.000001207 -0.000001134 16 6 0.000000444 -0.000001736 -0.000001043 17 6 -0.000000284 -0.000002581 -0.000001610 18 6 0.000000065 -0.000001347 -0.000000790 19 6 0.000000101 0.000001487 0.000000881 20 6 0.000000014 -0.000000593 -0.000000504 21 6 -0.000000687 -0.000001051 -0.000000544 22 6 -0.000000726 -0.000000303 -0.000000081 23 6 0.000000174 0.000000715 0.000000483 24 6 0.000000811 0.000001141 0.000000577 25 6 0.000000745 0.000000488 0.000000140 26 6 0.000000571 0.000000127 -0.000000019 27 6 0.000001144 0.000001204 0.000000622 28 6 0.000001400 0.000001580 0.000000730 29 6 0.000001146 0.000000791 0.000000315 30 6 0.000000411 -0.000000268 -0.000000190 31 6 0.000000154 -0.000000543 -0.000000448 32 1 -0.000002992 0.000003063 0.000002451 33 1 -0.000002306 0.000000697 0.000000812 34 1 0.000000582 0.000000455 0.000000157 35 1 0.000000357 -0.000002024 -0.000001316 36 1 -0.000000723 -0.000003100 -0.000001872 37 1 -0.000001283 -0.000001869 -0.000000943 38 1 -0.000001222 -0.000000626 -0.000000183 39 1 0.000001405 0.000001989 0.000001015 40 1 0.000001358 0.000000731 0.000000263 41 1 0.000001455 0.000001819 0.000000914 42 1 0.000001355 0.000001083 0.000000459 43 1 0.000000140 -0.000000871 -0.000000572 44 1 -0.000001858 -0.000001083 -0.000000282 45 1 -0.000001683 -0.000000635 -0.000000142 46 1 0.000002734 -0.000000452 -0.000000737 47 1 0.000002745 -0.000001956 -0.000001694 48 1 0.000002600 -0.000000999 -0.000001058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003100 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 0.000000169 RMS 0.000000038 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= 2.05D-11 DEPred=-1.37D-11 R=-1.49D+00 Trust test=-1.49D+00 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-2.79411430D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278083D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001833 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00000 -0.00000 2.59040 D16 0.54158 -0.00000 0.00000 -0.00000 -0.00000 0.54157 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94594 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06660 -0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11688 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00608 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07742 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32950 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00000 0.00000 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02835 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85476 0.00000 0.00000 0.00002 0.00002 2.85479 D74 -0.28469 0.00000 0.00000 0.00002 0.00002 -0.28466 D75 -0.29986 0.00000 0.00000 0.00002 0.00002 -0.29983 D76 2.84388 0.00000 0.00000 0.00002 0.00002 2.84390 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 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 0.000018 0.000004 NO Predicted change in Energy=-7.924616D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995285 7.984992 6.707000 2 9 0 -2.013256 10.796957 2.824106 3 9 0 2.465003 9.474909 0.055339 4 8 0 1.049349 8.394185 4.508634 5 7 0 1.082631 11.161257 5.094714 6 7 0 2.109829 10.877147 5.921979 7 7 0 2.698296 12.493216 4.451689 8 7 0 -0.529510 7.361454 6.476906 9 7 0 3.814723 4.262541 11.911970 10 6 0 3.050884 11.702719 5.498306 11 6 0 1.451408 12.117203 4.223884 12 6 0 -0.144337 10.404385 5.144986 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387561 8.322385 4.373126 15 6 0 -1.376796 7.100107 3.447923 16 6 0 -1.519751 7.874608 5.800606 17 6 0 -2.201347 7.297035 8.062449 18 6 0 -0.888213 7.035640 7.764944 19 6 0 3.015739 4.734966 11.210633 20 6 0 0.111599 6.450096 8.664308 21 6 0 -0.089919 6.416681 10.052584 22 6 0 0.857135 5.851883 10.892020 23 6 0 2.034204 5.314805 10.349165 24 6 0 2.251426 5.349823 8.964344 25 6 0 1.294778 5.913937 8.134132 26 6 0 0.063573 9.644276 2.769433 27 6 0 1.204420 9.322826 2.034225 28 6 0 1.351657 9.799483 0.739532 29 6 0 0.395582 10.598720 0.128777 30 6 0 -0.747997 10.925732 0.851695 31 6 0 -0.893004 10.448036 2.145213 32 1 0 4.024829 11.739398 5.967470 33 1 0 0.788540 12.504021 3.463088 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957266 4.125858 36 1 0 -2.739492 7.104876 8.980149 37 1 0 -0.985599 6.851365 10.484964 38 1 0 0.697373 5.831389 11.965103 39 1 0 3.163182 4.933159 8.548630 40 1 0 1.454069 5.936134 7.061428 41 1 0 1.973104 8.705232 2.482055 42 1 0 0.544974 10.954414 -0.884949 43 1 0 -1.528244 11.547349 0.425290 44 1 0 -0.975343 11.056835 4.874954 45 1 0 -0.275453 10.079371 6.178278 46 1 0 -0.498780 6.482916 3.651681 47 1 0 -2.274107 6.495436 3.601928 48 1 0 -1.346562 7.413056 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893709 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621614 4.241520 4.796236 0.000000 5 N 5.414566 3.856538 5.490904 2.828654 0.000000 6 N 5.919713 5.157817 6.042342 3.047501 1.349156 7 N 7.604432 5.265458 5.337837 4.418634 2.190427 8 N 2.553779 5.229448 7.393939 2.726430 4.352925 9 N 9.344761 12.619557 13.021914 8.917801 10.076289 10 C 7.199902 5.798039 5.910354 3.991489 2.080886 11 C 6.558515 3.963121 5.038439 3.755475 1.344683 12 C 4.052314 3.005571 5.794575 2.422959 1.442509 13 C 4.016607 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744878 3.802753 5.648782 2.947189 5.025300 16 C 1.735205 4.200384 7.172680 2.922229 4.251204 17 C 1.714895 6.302782 9.520072 4.939672 5.875728 18 C 2.541705 6.310714 8.753977 4.025338 5.294816 19 C 8.183996 11.505319 12.133053 7.885009 9.079571 20 C 3.979910 7.584073 9.423500 4.682786 5.989987 21 C 4.700392 8.668157 10.762217 5.995318 6.961778 22 C 6.075004 9.888586 11.538857 6.873708 7.864417 23 C 6.759513 10.151967 11.111027 6.675652 7.918065 24 C 6.290285 9.249935 9.819996 5.528696 7.079046 25 C 4.972989 7.936205 8.906001 4.399558 6.067738 26 C 5.254928 2.375896 3.627928 2.357817 2.957472 27 C 6.423562 3.626350 2.351210 2.647475 3.572289 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848730 3.620304 2.356024 4.946770 5.044701 30 C 6.926966 2.346885 3.614200 4.797122 4.627080 31 C 5.594289 1.355584 4.073177 3.684670 3.620963 32 H 7.995278 6.872220 6.520296 4.708729 3.122896 33 H 6.727698 3.342518 4.857860 4.248757 2.133473 34 H 4.076001 4.769019 5.747059 0.978935 3.238996 35 H 2.859139 2.265272 6.244623 3.361279 4.105007 36 H 2.450967 7.214966 10.599814 6.001006 6.794075 37 H 4.426845 8.678279 11.294544 6.499064 7.204689 38 H 6.776531 10.749986 12.579437 7.892448 8.703917 39 H 7.115616 9.692771 9.656652 5.724383 7.419396 40 H 4.911231 7.321532 7.913924 3.566871 5.595341 41 H 6.561539 4.514795 2.592937 2.248799 3.694724 42 H 8.887553 4.508484 2.599922 5.991654 6.007348 43 H 7.369021 2.559813 4.514188 5.767159 5.363697 44 H 4.107648 2.313174 6.129206 3.365007 2.072307 45 H 3.473249 3.845174 6.735419 2.717106 2.046700 46 H 4.221817 4.646447 5.538024 2.604615 5.144908 47 H 3.518572 4.379055 6.626818 3.933538 5.938516 48 H 4.646176 3.474806 4.927620 3.338425 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431044 6.391809 0.000000 9 N 9.085135 11.164507 7.616794 0.000000 10 C 1.321610 1.358164 5.711695 9.852654 0.000000 11 C 2.203357 1.322124 5.622926 11.242226 2.086688 12 C 2.430738 3.595059 3.343919 9.959341 3.466979 13 C 3.268104 4.342751 2.936113 9.932266 4.233654 14 C 4.599727 5.839198 2.466887 10.018995 5.691438 15 C 5.704694 6.833707 3.156095 10.326846 6.707641 16 C 4.712093 6.398675 1.304333 8.879888 5.969633 17 C 5.998754 8.002774 2.305024 7.760159 7.319208 18 C 5.209794 7.322967 1.376178 6.856057 6.514273 19 C 8.155791 10.294394 6.471121 1.163372 9.010078 20 C 5.577819 7.807462 2.454856 5.389419 6.800956 21 C 6.465025 8.721723 3.724421 4.831549 7.651685 22 C 7.178010 9.432658 4.867732 3.509079 8.254512 23 C 7.109525 9.314013 5.075016 2.592271 8.085166 24 C 6.310891 8.461195 4.238822 3.509214 7.280923 25 C 5.494669 7.669236 2.858274 4.832110 6.598597 26 C 3.955463 4.229446 4.394130 11.252564 4.539599 27 C 4.283726 4.257602 5.156638 11.401317 4.590553 28 C 5.347331 4.780141 6.511547 12.710146 5.399593 29 C 6.047921 5.251588 7.185710 13.808741 6.091082 30 C 5.820421 5.224356 6.662943 13.694751 6.051957 31 C 4.844079 4.732868 5.331292 12.482491 5.326510 32 H 2.100660 2.150703 6.337817 9.554299 1.081679 33 H 3.230893 2.150493 6.104617 12.184556 3.146808 34 H 3.245665 4.995455 1.870688 8.083820 4.361171 35 H 5.084543 6.084251 3.317759 10.924785 6.118691 36 H 6.862823 8.894419 3.349041 7.722187 8.172627 37 H 6.827110 9.044445 4.066047 5.637504 8.043357 38 H 7.998378 10.238898 5.828091 3.490270 9.046048 39 H 6.583300 8.611359 4.881048 3.490887 7.425902 40 H 5.112922 7.166182 2.511531 5.648129 6.184389 41 H 4.070502 4.330610 4.901800 10.585479 4.386833 42 H 6.984914 5.956880 8.262009 14.806539 6.898224 43 H 6.625581 5.913560 7.425715 14.613676 6.835790 44 H 3.262949 3.967112 4.052266 10.891592 4.125074 45 H 2.528182 4.201303 2.746051 9.134565 3.763261 46 H 5.591812 6.854562 2.958829 9.579601 6.576965 47 H 6.618226 7.837107 3.472622 10.541180 7.685542 48 H 6.028581 6.809860 4.157303 11.270447 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325131 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811378 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953197 2.505704 1.501892 2.481009 17 C 7.163185 4.732705 4.781184 3.914677 4.691749 18 C 6.620817 4.331971 4.226437 3.661897 4.345059 19 C 10.283930 8.883719 8.850378 8.888764 9.227563 20 C 7.323151 5.299766 5.225424 4.916013 5.463379 21 C 8.297312 6.323706 6.461976 6.129586 6.763481 22 C 9.169047 7.399771 7.522652 7.323798 7.871664 23 C 9.172314 7.598246 7.554881 7.514456 7.902491 24 C 8.301170 6.773165 6.532754 6.569447 6.830694 25 C 7.334513 5.583025 5.284151 5.209677 5.523121 26 C 3.186987 2.502848 1.520204 2.534762 3.001301 27 C 3.558673 3.558898 2.529422 3.631763 3.688048 28 C 4.185987 4.691688 3.804271 4.784155 4.697497 29 C 4.493380 5.048924 4.347065 5.135737 5.137932 30 C 4.198648 4.366756 3.844404 4.425713 4.665962 31 C 3.550108 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596353 7.553058 33 H 1.080664 2.847370 3.527435 4.801006 5.821615 34 H 4.367840 2.664206 1.921353 2.471337 3.047986 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081406 5.685952 5.839993 4.953252 5.697586 37 H 8.536344 6.468928 6.753578 6.299209 7.052294 38 H 10.000325 8.254378 8.482537 8.257731 8.857436 39 H 8.558275 7.242843 6.880254 7.044923 7.164096 40 H 6.801270 5.117901 4.578754 4.582141 4.735615 41 H 3.866223 3.802878 2.723067 3.875150 3.838119 42 H 5.317319 6.094080 5.431388 6.189477 6.109228 43 H 4.861314 5.049465 4.694528 5.099568 5.379332 44 H 2.727159 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989644 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217349 5.715419 10.201494 6.704822 27 C 4.868683 7.214053 6.515480 10.418053 7.307862 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977099 8.523774 12.808449 9.494578 30 C 5.864869 8.202112 7.933819 12.641159 9.044730 31 C 4.514116 6.830391 6.574636 11.406107 7.713063 32 H 6.760681 7.930245 7.035214 8.807445 7.110767 33 H 5.676589 7.563482 7.156861 11.195673 8.010053 34 H 2.411574 4.130465 3.107317 7.020439 3.705660 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611673 2.942314 37 H 4.824474 2.746861 2.727994 4.584370 2.163250 38 H 6.862317 5.077539 4.648186 2.673236 3.408985 39 H 6.175241 5.882384 4.631241 2.673440 3.409786 40 H 3.767088 4.026929 2.681443 4.593204 2.153046 41 H 4.889044 7.109842 6.235671 9.645630 6.838939 42 H 7.644930 10.048614 9.603722 13.823507 10.567167 43 H 6.510232 8.766096 8.639194 13.541786 9.826112 44 H 3.358539 5.079302 4.952741 9.799776 6.063224 45 H 2.559667 3.873056 3.486729 8.044825 4.416083 46 H 2.756278 4.797541 4.168465 8.517332 5.049760 47 H 2.702842 4.532560 4.420772 9.432610 5.596547 48 H 3.435153 5.726780 5.396695 10.188783 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967762 8.999356 8.948746 7.848946 6.649158 27 C 8.626418 9.519905 9.267741 8.056521 6.988388 28 C 10.012714 10.904179 10.626536 9.394498 8.353492 29 C 10.779940 11.772548 11.621582 10.443290 9.318877 30 C 10.267471 11.363473 11.376514 10.290888 9.073308 31 C 8.911974 10.034651 10.110560 9.076329 7.823784 32 H 7.870872 8.303512 8.027281 7.276873 6.788490 33 H 9.013815 9.972195 10.032675 9.142560 8.093463 34 H 5.029118 5.919988 5.767524 4.660863 3.470305 35 H 6.798029 8.064152 8.383623 7.524474 6.151316 36 H 2.940062 4.261568 5.278895 5.290531 4.290619 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173521 8.950670 8.566805 7.304540 6.340145 42 H 11.858489 12.838624 12.658133 11.460018 10.359173 43 H 11.003514 12.152398 12.248221 11.207616 9.956457 44 H 7.008770 8.164226 8.485003 7.726910 6.498084 45 H 5.334789 6.432244 6.740319 6.042839 4.862287 46 H 6.414290 7.393187 7.255122 6.088671 4.861374 47 H 6.810863 7.960168 8.092011 7.109738 5.797927 48 H 7.817833 8.910151 8.888499 7.764007 6.487891 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409708 6.183887 6.968709 7.043654 33 H 3.030656 3.512066 3.879353 3.860338 3.416330 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062527 4.102169 36 H 7.271776 8.289729 9.586771 10.019102 9.199823 37 H 8.272275 9.072999 10.446417 11.099592 10.462160 38 H 9.974977 10.538955 11.924232 12.763899 12.310534 39 H 8.074733 8.095888 9.377886 10.519130 10.509569 40 H 5.839950 6.066694 7.409611 8.421505 8.264742 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978429 4.908929 4.961401 4.031809 45 H 3.453184 4.464926 5.683818 6.108721 5.414066 46 H 3.329984 3.685396 4.785849 5.490954 5.257437 47 H 4.009112 4.748892 5.679454 6.002245 5.433260 48 H 2.665062 3.207688 3.966854 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989118 4.939227 0.000000 35 H 2.822376 7.099864 4.712156 3.477652 0.000000 36 H 7.829596 8.735620 8.487387 5.170400 5.219458 37 H 9.082734 8.330967 9.187319 5.557960 6.815587 38 H 10.966903 9.052521 10.808172 6.942230 8.936792 39 H 9.373913 7.330055 9.424416 4.961395 8.060586 40 H 7.073554 6.440762 7.518518 2.702734 5.604247 41 H 3.371261 5.056071 4.098343 3.176402 4.531535 42 H 3.392062 7.725364 4.622340 6.934254 6.071689 43 H 2.137792 7.847882 3.938390 6.552724 4.573022 44 H 2.798017 5.163449 2.683095 3.642086 2.564056 45 H 4.096693 4.614385 3.792528 2.553044 3.056115 46 H 4.259933 7.311396 6.160070 2.614720 3.063811 47 H 4.433114 8.530622 6.745529 3.861263 2.517166 48 H 3.079325 7.764581 5.621796 3.716572 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324839 0.000000 38 H 4.726918 2.462429 0.000000 39 H 6.304293 4.963999 4.308053 0.000000 40 H 4.757457 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731397 9.990729 7.242109 5.376612 42 H 11.087237 12.184113 13.834466 11.493605 9.442166 43 H 9.715364 11.115024 13.068774 11.478050 9.187940 44 H 5.965134 7.011298 8.965126 8.253647 6.074890 45 H 4.771749 5.428800 7.244245 6.627690 4.575763 46 H 5.813793 6.860504 8.424266 6.308076 3.967236 47 H 5.432611 7.011643 8.900188 7.514963 5.116664 48 H 6.732035 8.111480 9.907130 8.017538 5.634211 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958048 4.510633 0.000000 45 H 4.539420 7.164355 6.068057 1.773115 0.000000 46 H 3.523765 6.454822 6.092444 4.758597 4.400916 47 H 4.916920 6.925443 6.014080 4.910574 4.845285 48 H 3.563210 5.188126 4.585723 4.419878 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432823863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888737595 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000011 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3593 3346. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1479. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1393 610. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000101 -0.000003051 -0.000001899 2 9 -0.000000481 -0.000001648 -0.000000898 3 9 0.000002092 0.000002594 0.000001294 4 8 0.000000644 0.000000634 0.000000328 5 7 -0.000002110 0.000000788 0.000000666 6 7 -0.000002128 0.000001390 0.000001442 7 7 -0.000003008 0.000002079 0.000001911 8 7 0.000000517 -0.000000833 -0.000000661 9 7 0.000000105 0.000002075 0.000001229 10 6 -0.000002719 0.000002354 0.000001827 11 6 -0.000002230 0.000001261 0.000001043 12 6 -0.000001557 -0.000000428 0.000000010 13 6 0.000000186 -0.000000197 -0.000000124 14 6 0.000000758 -0.000001368 -0.000000915 15 6 0.000002333 -0.000001151 -0.000001128 16 6 0.000000268 -0.000001546 -0.000001162 17 6 -0.000000400 -0.000002490 -0.000001525 18 6 -0.000000044 -0.000001427 -0.000000808 19 6 0.000000287 0.000001369 0.000001061 20 6 0.000000051 -0.000000674 -0.000000378 21 6 -0.000000674 -0.000000993 -0.000000529 22 6 -0.000000700 -0.000000288 -0.000000088 23 6 -0.000000018 0.000000813 0.000000403 24 6 0.000000821 0.000001135 0.000000492 25 6 0.000000788 0.000000417 0.000000153 26 6 0.000000447 0.000000167 0.000000021 27 6 0.000001199 0.000001245 0.000000554 28 6 0.000001482 0.000001519 0.000000740 29 6 0.000001104 0.000000821 0.000000328 30 6 0.000000463 -0.000000268 -0.000000279 31 6 0.000000110 -0.000000593 -0.000000334 32 1 -0.000003050 0.000003074 0.000002462 33 1 -0.000002315 0.000000643 0.000000842 34 1 0.000000529 0.000000459 0.000000212 35 1 0.000000354 -0.000001991 -0.000001343 36 1 -0.000000671 -0.000003135 -0.000001861 37 1 -0.000001282 -0.000001821 -0.000000954 38 1 -0.000001204 -0.000000608 -0.000000179 39 1 0.000001399 0.000001945 0.000001019 40 1 0.000001335 0.000000712 0.000000217 41 1 0.000001451 0.000001826 0.000000908 42 1 0.000001353 0.000001083 0.000000461 43 1 0.000000139 -0.000000873 -0.000000579 44 1 -0.000001839 -0.000000981 -0.000000390 45 1 -0.000001732 -0.000000626 -0.000000070 46 1 0.000002710 -0.000000454 -0.000000743 47 1 0.000002732 -0.000001962 -0.000001701 48 1 0.000002602 -0.000000999 -0.000001073 ------------------------------------------------------------------- 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 0.000000185 RMS 0.000000044 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= -3.96D-11 DEPred=-7.92D-12 R= 4.99D+00 Trust test= 4.99D+00 RLast= 5.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-3.15118406D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278074D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59041 D16 0.54157 0.00000 0.00000 0.00000 0.00000 0.54158 D17 1.48099 -0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94595 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00608 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07742 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32950 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00002 -0.00002 2.85476 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28469 D75 -0.29983 -0.00000 0.00000 -0.00002 -0.00002 -0.29986 D76 2.84390 -0.00000 0.00000 -0.00002 -0.00002 2.84388 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.497872D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995280 7.984999 6.707002 2 9 0 -2.013257 10.796948 2.824104 3 9 0 2.465013 9.474917 0.055344 4 8 0 1.049352 8.394187 4.508638 5 7 0 1.082623 11.161264 5.094712 6 7 0 2.109823 10.877159 5.921977 7 7 0 2.698278 12.493238 4.451692 8 7 0 -0.529508 7.361451 6.476906 9 7 0 3.814717 4.262519 11.911964 10 6 0 3.050872 11.702739 5.498306 11 6 0 1.451393 12.117215 4.223886 12 6 0 -0.144342 10.404385 5.144985 13 6 0 -0.083826 9.167761 4.205480 14 6 0 -1.387557 8.322381 4.373125 15 6 0 -1.376786 7.100101 3.447924 16 6 0 -1.519748 7.874607 5.800606 17 6 0 -2.201342 7.297043 8.062452 18 6 0 -0.888211 7.035642 7.764945 19 6 0 3.015734 4.734948 11.210629 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089903 6.416708 10.052587 22 6 0 0.857149 5.851906 10.892021 23 6 0 2.034201 5.314793 10.349162 24 6 0 2.251408 5.349782 8.964337 25 6 0 1.294762 5.913902 8.134128 26 6 0 0.063576 9.644274 2.769434 27 6 0 1.204426 9.322830 2.034228 28 6 0 1.351664 9.799487 0.739535 29 6 0 0.395587 10.598720 0.128779 30 6 0 -0.747995 10.925728 0.851695 31 6 0 -0.893003 10.448031 2.145213 32 1 0 4.024816 11.739425 5.967470 33 1 0 0.788521 12.504030 3.463091 34 1 0 0.848975 7.941035 5.352922 35 1 0 -2.242247 8.957260 4.125853 36 1 0 -2.739486 7.104887 8.980153 37 1 0 -0.985569 6.851420 10.484969 38 1 0 0.697400 5.831434 11.965107 39 1 0 3.163150 4.933092 8.548620 40 1 0 1.454041 5.936079 7.061420 41 1 0 1.973111 8.705239 2.482060 42 1 0 0.544979 10.954415 -0.884948 43 1 0 -1.528243 11.547341 0.425288 44 1 0 -0.975350 11.056831 4.874949 45 1 0 -0.275458 10.079374 6.178278 46 1 0 -0.498770 6.482913 3.651686 47 1 0 -2.274096 6.495430 3.601926 48 1 0 -1.346549 7.413050 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893702 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621611 4.241520 4.796238 0.000000 5 N 5.414557 3.856535 5.490902 2.828658 0.000000 6 N 5.919707 5.157814 6.042336 3.047504 1.349156 7 N 7.604422 5.265454 5.337841 4.418644 2.190427 8 N 2.553779 5.229447 7.393939 2.726430 4.352930 9 N 9.344760 12.619558 13.021914 8.917800 10.076306 10 C 7.199895 5.798035 5.910352 3.991496 2.080886 11 C 6.558504 3.963117 5.038443 3.755484 1.344683 12 C 4.052305 3.005568 5.794574 2.422961 1.442510 13 C 4.016603 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900327 2.441730 3.831674 15 C 3.744884 3.802752 5.648784 2.947188 5.025300 16 C 1.735204 4.200380 7.172680 2.922229 4.251204 17 C 1.714895 6.302777 9.520072 4.939669 5.875722 18 C 2.541704 6.310710 8.753977 4.025336 5.294817 19 C 8.183995 11.505320 12.133053 7.885009 9.079586 20 C 3.979910 7.584071 9.423500 4.682784 5.989993 21 C 4.700393 8.668146 10.762207 5.995306 6.961763 22 C 6.075005 9.888578 11.538848 6.873698 7.864408 23 C 6.759512 10.151967 11.111027 6.675651 7.918078 24 C 6.290283 9.249943 9.820006 5.528706 7.079080 25 C 4.972986 7.936213 8.906012 4.399570 6.067772 26 C 5.254925 2.375896 3.627928 2.357818 2.957471 27 C 6.423561 3.626350 2.351210 2.647476 3.572288 28 C 7.602562 4.082040 1.346480 4.033906 4.571038 29 C 7.848728 3.620304 2.356024 4.946770 5.044697 30 C 6.926962 2.346885 3.614200 4.797123 4.627076 31 C 5.594284 1.355584 4.073177 3.684670 3.620959 32 H 7.995272 6.872215 6.520293 4.708736 3.122896 33 H 6.727685 3.342513 4.857869 4.248766 2.133473 34 H 4.075998 4.769018 5.747060 0.978935 3.239003 35 H 2.859139 2.265269 6.244622 3.361279 4.105007 36 H 2.450968 7.214961 10.599814 6.001003 6.794068 37 H 4.426847 8.678260 11.294526 6.499044 7.204654 38 H 6.776532 10.749973 12.579423 7.892433 8.703896 39 H 7.115613 9.692785 9.656672 5.724402 7.419447 40 H 4.911226 7.321548 7.913946 3.566899 5.595396 41 H 6.561539 4.514795 2.592937 2.248800 3.694724 42 H 8.887551 4.508484 2.599922 5.991654 6.007344 43 H 7.369017 2.559814 4.514188 5.767159 5.363692 44 H 4.107638 2.313170 6.129204 3.365008 2.072306 45 H 3.473238 3.845171 6.735419 2.717108 2.046701 46 H 4.221822 4.646447 5.538030 2.604615 5.144910 47 H 3.518582 4.379053 6.626820 3.933537 5.938517 48 H 4.646181 3.474806 4.927621 3.338422 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431051 6.391817 0.000000 9 N 9.085157 11.164534 7.616793 0.000000 10 C 1.321610 1.358164 5.711704 9.852683 0.000000 11 C 2.203357 1.322123 5.622932 11.242246 2.086688 12 C 2.430739 3.595059 3.343922 9.959351 3.466979 13 C 3.268104 4.342755 2.936114 9.932268 4.233656 14 C 4.599728 5.839200 2.466886 10.018993 5.691441 15 C 5.704695 6.833712 3.156091 10.326837 6.707644 16 C 4.712095 6.398677 1.304333 8.879887 5.969635 17 C 5.998751 8.002768 2.305024 7.760158 7.319204 18 C 5.209798 7.322970 1.376178 6.856056 6.514278 19 C 8.155812 10.294419 6.471120 1.163372 9.010104 20 C 5.577829 7.807471 2.454856 5.389419 6.800968 21 C 6.465010 8.721708 3.724418 4.831549 7.651671 22 C 7.178002 9.432650 4.867730 3.509080 8.254504 23 C 7.109543 9.314033 5.075015 2.592271 8.085189 24 C 6.310935 8.461242 4.238823 3.509214 7.280974 25 C 5.494712 7.669279 2.858276 4.832110 6.598645 26 C 3.955460 4.229449 4.394130 11.252565 4.539598 27 C 4.283722 4.257606 5.156638 11.401317 4.590552 28 C 5.347325 4.780143 6.511547 12.710146 5.399590 29 C 6.047915 5.251586 7.185710 13.808742 6.091077 30 C 5.820416 5.224353 6.662942 13.694753 6.051952 31 C 4.844075 4.732865 5.331291 12.482492 5.326507 32 H 2.100660 2.150703 6.337827 9.554333 1.081679 33 H 3.230893 2.150493 6.104621 12.184574 3.146808 34 H 3.245672 4.995467 1.870687 8.083820 4.361182 35 H 5.084544 6.084250 3.317759 10.924785 6.118692 36 H 6.862818 8.894411 3.349041 7.722185 8.172621 37 H 6.827073 9.044405 4.066042 5.637506 8.043318 38 H 7.998356 10.238874 5.828088 3.490270 9.046025 39 H 6.583364 8.611430 4.881050 3.490887 7.425978 40 H 5.112989 7.166250 2.511535 5.648130 6.184462 41 H 4.070499 4.330618 4.901801 10.585479 4.386834 42 H 6.984907 5.956878 8.262009 14.806539 6.898218 43 H 6.625576 5.913554 7.425714 14.613678 6.835784 44 H 3.262950 3.967108 4.052268 10.891602 4.125073 45 H 2.528185 4.201303 2.746056 9.134577 3.763263 46 H 5.591814 6.854570 2.958824 9.579588 6.576971 47 H 6.618228 7.837111 3.472620 10.541171 7.685546 48 H 6.028579 6.809863 4.157299 11.270437 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325134 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953195 2.505703 1.501892 2.481010 17 C 7.163178 4.732699 4.781181 3.914677 4.691753 18 C 6.620818 4.331970 4.226436 3.661897 4.345058 19 C 10.283949 8.883728 8.850380 8.888763 9.227555 20 C 7.323158 5.299769 5.225424 4.916012 5.463375 21 C 8.297297 6.323692 6.461965 6.129583 6.763480 22 C 9.169038 7.399762 7.522644 7.323794 7.871661 23 C 9.172329 7.598253 7.554881 7.514455 7.902483 24 C 8.301208 6.773188 6.532764 6.569447 6.830682 25 C 7.334550 5.583048 5.284163 5.209678 5.523110 26 C 3.186990 2.502847 1.520204 2.534762 3.001301 27 C 3.558678 3.558897 2.529422 3.631764 3.688050 28 C 4.185990 4.691687 3.804271 4.784156 4.697499 29 C 4.493379 5.048922 4.347064 5.135737 5.137934 30 C 4.198645 4.366754 3.844404 4.425712 4.665962 31 C 3.550106 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596356 7.553062 33 H 1.080664 2.847369 3.527439 4.801007 5.821618 34 H 4.367850 2.664209 1.921353 2.471336 3.047982 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081397 5.685945 5.839990 4.953253 5.697590 37 H 8.536308 6.468899 6.753559 6.299203 7.052297 38 H 10.000303 8.254361 8.482524 8.257727 8.857436 39 H 8.558333 7.242878 6.880272 7.044925 7.164081 40 H 6.801328 5.117940 4.578778 4.582145 4.735598 41 H 3.866230 3.802877 2.723067 3.875151 3.838121 42 H 5.317318 6.094078 5.431388 6.189477 6.109230 43 H 4.861310 5.049462 4.694528 5.099566 5.379332 44 H 2.727156 1.090495 2.193534 2.810509 4.225312 45 H 3.309752 1.091109 2.181672 2.753609 4.188534 46 H 5.989651 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590448 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032129 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942894 3.760036 2.451131 2.424764 25 C 4.148633 3.760447 2.481928 3.717060 1.403020 26 C 3.850538 6.217346 5.715417 10.201495 6.704822 27 C 4.868683 7.214053 6.515480 10.418053 7.307861 28 C 6.128997 8.515350 7.874787 11.750000 8.692423 29 C 6.577152 8.977097 8.523772 12.808450 9.494577 30 C 5.864867 8.202109 7.933817 12.641160 9.044729 31 C 4.514114 6.830388 6.574634 11.406108 7.713062 32 H 6.760685 7.930243 7.035220 8.807477 7.110781 33 H 5.676588 7.563473 7.156860 11.195689 8.010057 34 H 2.411572 4.130461 3.107315 7.020439 3.705658 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942312 37 H 4.824470 2.746866 2.727993 4.584371 2.163249 38 H 6.862315 5.077542 4.648186 2.673236 3.408985 39 H 6.175243 5.882381 4.631240 2.673440 3.409785 40 H 3.767090 4.026924 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645630 6.838939 42 H 7.644929 10.048612 9.603721 13.823508 10.567166 43 H 6.510230 8.766092 8.639192 13.541787 9.826111 44 H 3.358536 5.079295 4.952740 9.799785 6.063227 45 H 2.559666 3.873048 3.486729 8.044836 4.416087 46 H 2.756277 4.797543 4.168462 8.517320 5.049753 47 H 2.702844 4.532568 4.420773 9.432601 5.596545 48 H 3.435154 5.726783 5.396694 10.188774 6.502490 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967751 8.999347 8.948746 7.848955 6.649168 27 C 8.626408 9.519896 9.267741 8.056531 6.988399 28 C 10.012704 10.904170 10.626536 9.394508 8.353503 29 C 10.779930 11.772539 11.621582 10.443300 9.318886 30 C 10.267461 11.363464 11.376515 10.290897 9.073317 31 C 8.911964 10.034643 10.110560 9.076338 7.823793 32 H 7.870858 8.303506 8.027307 7.276931 6.788543 33 H 9.013799 9.972186 10.032688 9.142593 8.093495 34 H 5.029107 5.919979 5.767523 4.660872 3.470317 35 H 6.798026 8.064150 8.383623 7.524477 6.151319 36 H 2.940067 4.261571 5.278892 5.290525 4.290613 37 H 1.085425 2.135493 3.390970 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159207 1.085231 2.150504 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173511 8.950661 8.566805 7.304550 6.340156 42 H 11.858479 12.838616 12.658133 11.460027 10.359182 43 H 11.003504 12.152390 12.248222 11.207625 9.956465 44 H 7.008758 8.164219 8.485010 7.726931 6.498105 45 H 5.334775 6.432236 6.740328 6.042864 4.862314 46 H 6.414288 7.393182 7.255111 6.088655 4.861359 47 H 6.810868 7.960171 8.092004 7.109722 5.797912 48 H 7.817831 8.910147 8.888490 7.763995 6.487881 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505317 5.409707 6.183883 6.968704 7.043649 33 H 3.030661 3.512074 3.879361 3.860342 3.416329 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062525 4.102167 36 H 7.271773 8.289728 9.586770 10.019100 9.199820 37 H 8.272257 9.072980 10.446398 11.099573 10.462141 38 H 9.974963 10.538941 11.924218 12.763885 12.310521 39 H 8.074750 8.095907 9.377905 10.519148 10.509586 40 H 5.839971 6.066717 7.409632 8.421524 8.264760 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961397 4.031805 45 H 3.453183 4.464926 5.683818 6.108720 5.414064 46 H 3.329987 3.685401 4.785854 5.490958 5.257440 47 H 4.009112 4.748893 5.679455 6.002245 5.433259 48 H 2.665062 3.207688 3.966855 4.283290 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.360998 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989129 4.939235 0.000000 35 H 2.822374 7.099865 4.712154 3.477652 0.000000 36 H 7.829593 8.735616 8.487376 5.170396 5.219459 37 H 9.082715 8.330927 9.187283 5.557942 6.815581 38 H 10.966890 9.052497 10.808151 6.942217 8.936789 39 H 9.373929 7.330141 9.424467 4.961413 8.060590 40 H 7.073572 6.440842 7.518569 2.702762 5.604251 41 H 3.371261 5.056072 4.098353 3.176403 4.531536 42 H 3.392062 7.725357 4.622343 6.934255 6.071687 43 H 2.137792 7.847875 3.938387 6.552723 4.573020 44 H 2.798014 5.163448 2.683089 3.642088 2.564054 45 H 4.096692 4.614387 3.792526 2.553048 3.056116 46 H 4.259935 7.311403 6.160077 2.614716 3.063811 47 H 4.433112 8.530626 6.745530 3.861261 2.517165 48 H 3.079326 7.764581 5.621799 3.716567 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726924 2.462430 0.000000 39 H 6.304286 4.964000 4.308053 0.000000 40 H 4.757448 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731379 9.990714 7.242129 5.376637 42 H 11.087235 12.184094 13.834452 11.493622 9.442185 43 H 9.715360 11.115006 13.068760 11.478065 9.187956 44 H 5.965127 7.011270 8.965110 8.253679 6.074924 45 H 4.771740 5.428769 7.244228 6.627727 4.575806 46 H 5.813796 6.860505 8.424263 6.308056 3.967214 47 H 5.432620 7.011655 8.900195 7.514941 5.116638 48 H 6.732039 8.111480 9.907127 8.017523 5.634196 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958045 4.510629 0.000000 45 H 4.539420 7.164354 6.068055 1.773115 0.000000 46 H 3.523770 6.454827 6.092446 4.758596 4.400917 47 H 4.916923 6.925443 6.014078 4.910572 4.845286 48 H 3.563210 5.188127 4.585724 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737404 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431217765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887131481 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000010 0.000007 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2254 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3085 756. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000344 -0.000002974 -0.000001830 2 9 -0.000000548 -0.000001606 -0.000000992 3 9 0.000002139 0.000002573 0.000001274 4 8 0.000000630 0.000000856 0.000000427 5 7 -0.000002053 0.000000638 0.000000887 6 7 -0.000002353 0.000001488 0.000001178 7 7 -0.000002677 0.000002230 0.000001778 8 7 0.000000369 -0.000000924 -0.000000630 9 7 0.000000171 0.000002038 0.000001299 10 6 -0.000002752 0.000002288 0.000001993 11 6 -0.000002537 0.000000972 0.000001175 12 6 -0.000001303 -0.000000308 -0.000000016 13 6 0.000000023 -0.000000154 -0.000000146 14 6 0.000000786 -0.000001239 -0.000001009 15 6 0.000002257 -0.000001205 -0.000001131 16 6 0.000000483 -0.000001745 -0.000001011 17 6 -0.000000294 -0.000002580 -0.000001588 18 6 0.000000081 -0.000001323 -0.000000893 19 6 0.000000046 0.000001518 0.000000836 20 6 0.000000026 -0.000000608 -0.000000480 21 6 -0.000000686 -0.000001046 -0.000000552 22 6 -0.000000662 -0.000000336 -0.000000092 23 6 0.000000176 0.000000716 0.000000477 24 6 0.000000806 0.000001138 0.000000633 25 6 0.000000750 0.000000479 0.000000156 26 6 0.000000557 0.000000122 0.000000000 27 6 0.000001148 0.000001207 0.000000614 28 6 0.000001403 0.000001582 0.000000720 29 6 0.000001133 0.000000790 0.000000330 30 6 0.000000424 -0.000000273 -0.000000202 31 6 0.000000177 -0.000000546 -0.000000462 32 1 -0.000002984 0.000003073 0.000002446 33 1 -0.000002319 0.000000710 0.000000787 34 1 0.000000576 0.000000447 0.000000172 35 1 0.000000349 -0.000002023 -0.000001317 36 1 -0.000000722 -0.000003103 -0.000001870 37 1 -0.000001287 -0.000001866 -0.000000942 38 1 -0.000001223 -0.000000627 -0.000000184 39 1 0.000001399 0.000001994 0.000001021 40 1 0.000001356 0.000000734 0.000000265 41 1 0.000001457 0.000001816 0.000000916 42 1 0.000001354 0.000001082 0.000000463 43 1 0.000000143 -0.000000873 -0.000000572 44 1 -0.000001851 -0.000001085 -0.000000290 45 1 -0.000001690 -0.000000635 -0.000000150 46 1 0.000002730 -0.000000453 -0.000000737 47 1 0.000002738 -0.000001959 -0.000001693 48 1 0.000002598 -0.000000998 -0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 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 0.000000041 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= 2.86D-11 DEPred=-8.50D-12 R=-3.37D+00 Trust test=-3.37D+00 RLast= 5.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-2.95059392D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278083D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 -0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00000 -0.00000 2.59040 D16 0.54158 -0.00000 0.00000 -0.00000 -0.00000 0.54157 D17 1.48100 0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00608 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07742 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32950 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85476 0.00000 0.00000 0.00002 0.00002 2.85478 D74 -0.28469 0.00000 0.00000 0.00002 0.00002 -0.28466 D75 -0.29986 0.00000 0.00000 0.00002 0.00002 -0.29983 D76 2.84388 0.00000 0.00000 0.00002 0.00002 2.84390 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.084796D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995284 7.984993 6.707000 2 9 0 -2.013257 10.796957 2.824106 3 9 0 2.465004 9.474909 0.055339 4 8 0 1.049349 8.394185 4.508634 5 7 0 1.082630 11.161257 5.094714 6 7 0 2.109828 10.877147 5.921980 7 7 0 2.698296 12.493216 4.451690 8 7 0 -0.529510 7.361453 6.476906 9 7 0 3.814723 4.262540 11.911970 10 6 0 3.050883 11.702719 5.498307 11 6 0 1.451408 12.117203 4.223884 12 6 0 -0.144338 10.404384 5.144986 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387561 8.322385 4.373126 15 6 0 -1.376796 7.100106 3.447923 16 6 0 -1.519751 7.874607 5.800606 17 6 0 -2.201346 7.297035 8.062449 18 6 0 -0.888213 7.035640 7.764944 19 6 0 3.015739 4.734965 11.210633 20 6 0 0.111599 6.450096 8.664308 21 6 0 -0.089918 6.416682 10.052584 22 6 0 0.857135 5.851884 10.892020 23 6 0 2.034204 5.314805 10.349165 24 6 0 2.251425 5.349821 8.964343 25 6 0 1.294778 5.913936 8.134132 26 6 0 0.063573 9.644276 2.769433 27 6 0 1.204420 9.322827 2.034225 28 6 0 1.351657 9.799484 0.739532 29 6 0 0.395582 10.598720 0.128777 30 6 0 -0.747997 10.925732 0.851695 31 6 0 -0.893004 10.448035 2.145213 32 1 0 4.024828 11.739398 5.967471 33 1 0 0.788540 12.504021 3.463088 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957266 4.125857 36 1 0 -2.739491 7.104877 8.980149 37 1 0 -0.985598 6.851367 10.484964 38 1 0 0.697374 5.831391 11.965103 39 1 0 3.163181 4.933157 8.548629 40 1 0 1.454068 5.936132 7.061427 41 1 0 1.973104 8.705232 2.482055 42 1 0 0.544974 10.954415 -0.884949 43 1 0 -1.528244 11.547349 0.425290 44 1 0 -0.975344 11.056835 4.874954 45 1 0 -0.275453 10.079371 6.178278 46 1 0 -0.498780 6.482916 3.651681 47 1 0 -2.274106 6.495436 3.601927 48 1 0 -1.346562 7.413056 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893709 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621613 4.241520 4.796236 0.000000 5 N 5.414565 3.856538 5.490904 2.828654 0.000000 6 N 5.919712 5.157817 6.042342 3.047501 1.349156 7 N 7.604431 5.265459 5.337837 4.418634 2.190427 8 N 2.553779 5.229449 7.393939 2.726430 4.352925 9 N 9.344761 12.619557 13.021913 8.917801 10.076289 10 C 7.199901 5.798040 5.910354 3.991489 2.080886 11 C 6.558514 3.963121 5.038439 3.755475 1.344683 12 C 4.052313 3.005571 5.794575 2.422959 1.442509 13 C 4.016606 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744879 3.802753 5.648782 2.947189 5.025300 16 C 1.735205 4.200384 7.172680 2.922229 4.251204 17 C 1.714895 6.302782 9.520072 4.939672 5.875727 18 C 2.541705 6.310714 8.753977 4.025338 5.294815 19 C 8.183996 11.505319 12.133053 7.885009 9.079571 20 C 3.979910 7.584073 9.423500 4.682785 5.989986 21 C 4.700392 8.668156 10.762216 5.995317 6.961777 22 C 6.075004 9.888586 11.538856 6.873708 7.864417 23 C 6.759513 10.151967 11.111027 6.675652 7.918065 24 C 6.290285 9.249936 9.819996 5.528696 7.079046 25 C 4.972989 7.936206 8.906002 4.399558 6.067739 26 C 5.254928 2.375896 3.627928 2.357817 2.957472 27 C 6.423562 3.626350 2.351210 2.647475 3.572290 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848730 3.620304 2.356024 4.946770 5.044701 30 C 6.926965 2.346885 3.614200 4.797122 4.627080 31 C 5.594289 1.355584 4.073177 3.684670 3.620963 32 H 7.995276 6.872220 6.520297 4.708729 3.122896 33 H 6.727697 3.342518 4.857860 4.248757 2.133473 34 H 4.076001 4.769019 5.747059 0.978935 3.238996 35 H 2.859139 2.265272 6.244623 3.361279 4.105007 36 H 2.450967 7.214966 10.599814 6.001006 6.794073 37 H 4.426845 8.678278 11.294544 6.499063 7.204687 38 H 6.776531 10.749986 12.579437 7.892448 8.703916 39 H 7.115616 9.692771 9.656653 5.724383 7.419397 40 H 4.911231 7.321533 7.913925 3.566872 5.595342 41 H 6.561538 4.514795 2.592937 2.248799 3.694724 42 H 8.887553 4.508484 2.599922 5.991654 6.007348 43 H 7.369021 2.559813 4.514188 5.767159 5.363697 44 H 4.107647 2.313174 6.129206 3.365007 2.072307 45 H 3.473247 3.845174 6.735419 2.717105 2.046700 46 H 4.221818 4.646447 5.538024 2.604615 5.144908 47 H 3.518573 4.379056 6.626818 3.933538 5.938516 48 H 4.646176 3.474806 4.927621 3.338425 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431044 6.391809 0.000000 9 N 9.085135 11.164507 7.616794 0.000000 10 C 1.321610 1.358164 5.711695 9.852654 0.000000 11 C 2.203357 1.322124 5.622926 11.242226 2.086688 12 C 2.430738 3.595059 3.343919 9.959342 3.466979 13 C 3.268104 4.342751 2.936114 9.932266 4.233654 14 C 4.599727 5.839198 2.466887 10.018995 5.691438 15 C 5.704694 6.833707 3.156094 10.326846 6.707641 16 C 4.712093 6.398675 1.304333 8.879888 5.969633 17 C 5.998753 8.002773 2.305024 7.760159 7.319207 18 C 5.209793 7.322967 1.376178 6.856057 6.514273 19 C 8.155791 10.294394 6.471121 1.163372 9.010078 20 C 5.577819 7.807461 2.454856 5.389419 6.800955 21 C 6.465024 8.721722 3.724421 4.831549 7.651684 22 C 7.178009 9.432657 4.867732 3.509080 8.254510 23 C 7.109525 9.314012 5.075016 2.592271 8.085166 24 C 6.310892 8.461195 4.238822 3.509214 7.280924 25 C 5.494670 7.669236 2.858274 4.832110 6.598598 26 C 3.955463 4.229446 4.394130 11.252564 4.539599 27 C 4.283727 4.257602 5.156638 11.401317 4.590553 28 C 5.347331 4.780141 6.511547 12.710146 5.399594 29 C 6.047921 5.251588 7.185710 13.808741 6.091082 30 C 5.820422 5.224356 6.662943 13.694751 6.051958 31 C 4.844079 4.732868 5.331292 12.482491 5.326510 32 H 2.100660 2.150703 6.337816 9.554298 1.081679 33 H 3.230893 2.150493 6.104617 12.184556 3.146808 34 H 3.245665 4.995455 1.870688 8.083820 4.361171 35 H 5.084543 6.084251 3.317759 10.924785 6.118691 36 H 6.862821 8.894418 3.349041 7.722188 8.172625 37 H 6.827108 9.044443 4.066047 5.637504 8.043354 38 H 7.998376 10.238896 5.828091 3.490270 9.046046 39 H 6.583302 8.611361 4.881048 3.490887 7.425904 40 H 5.112924 7.166183 2.511531 5.648129 6.184390 41 H 4.070502 4.330610 4.901800 10.585479 4.386833 42 H 6.984914 5.956880 8.262009 14.806539 6.898224 43 H 6.625582 5.913560 7.425715 14.613677 6.835791 44 H 3.262949 3.967112 4.052266 10.891592 4.125074 45 H 2.528182 4.201303 2.746051 9.134565 3.763261 46 H 5.591812 6.854562 2.958829 9.579601 6.576965 47 H 6.618226 7.837107 3.472622 10.541180 7.685542 48 H 6.028581 6.809860 4.157303 11.270447 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325131 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811378 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953197 2.505704 1.501892 2.481009 17 C 7.163184 4.732704 4.781184 3.914677 4.691750 18 C 6.620817 4.331971 4.226437 3.661897 4.345059 19 C 10.283930 8.883720 8.850378 8.888764 9.227563 20 C 7.323151 5.299766 5.225424 4.916013 5.463378 21 C 8.297311 6.323706 6.461975 6.129586 6.763481 22 C 9.169046 7.399771 7.522652 7.323798 7.871663 23 C 9.172313 7.598246 7.554881 7.514456 7.902491 24 C 8.301170 6.773166 6.532754 6.569447 6.830694 25 C 7.334514 5.583026 5.284152 5.209677 5.523121 26 C 3.186987 2.502848 1.520204 2.534762 3.001301 27 C 3.558673 3.558898 2.529422 3.631763 3.688048 28 C 4.185987 4.691688 3.804271 4.784155 4.697497 29 C 4.493380 5.048924 4.347065 5.135737 5.137932 30 C 4.198648 4.366756 3.844404 4.425713 4.665962 31 C 3.550108 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596353 7.553058 33 H 1.080664 2.847370 3.527435 4.801006 5.821615 34 H 4.367840 2.664206 1.921353 2.471337 3.047985 35 H 4.861885 2.744815 2.170122 1.093028 2.158158 36 H 8.081404 5.685951 5.839993 4.953252 5.697586 37 H 8.536343 6.468927 6.753578 6.299209 7.052295 38 H 10.000323 8.254377 8.482536 8.257731 8.857436 39 H 8.558277 7.242845 6.880255 7.044923 7.164095 40 H 6.801271 5.117902 4.578755 4.582141 4.735614 41 H 3.866223 3.802878 2.723067 3.875150 3.838119 42 H 5.317319 6.094080 5.431388 6.189477 6.109228 43 H 4.861314 5.049465 4.694528 5.099568 5.379332 44 H 2.727159 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989644 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760450 2.481929 3.717060 1.403020 26 C 3.850539 6.217348 5.715419 10.201494 6.704822 27 C 4.868683 7.214053 6.515480 10.418053 7.307861 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977099 8.523774 12.808449 9.494578 30 C 5.864869 8.202112 7.933819 12.641159 9.044730 31 C 4.514116 6.830391 6.574636 11.406107 7.713063 32 H 6.760681 7.930244 7.035213 8.807445 7.110767 33 H 5.676589 7.563481 7.156861 11.195673 8.010052 34 H 2.411574 4.130464 3.107317 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611673 2.942314 37 H 4.824474 2.746861 2.727994 4.584371 2.163250 38 H 6.862317 5.077539 4.648187 2.673236 3.408985 39 H 6.175242 5.882384 4.631241 2.673440 3.409786 40 H 3.767088 4.026929 2.681443 4.593204 2.153046 41 H 4.889044 7.109842 6.235671 9.645630 6.838939 42 H 7.644930 10.048614 9.603722 13.823507 10.567167 43 H 6.510232 8.766095 8.639194 13.541786 9.826112 44 H 3.358539 5.079301 4.952741 9.799776 6.063224 45 H 2.559667 3.873055 3.486729 8.044825 4.416083 46 H 2.756278 4.797541 4.168465 8.517331 5.049759 47 H 2.702842 4.532561 4.420772 9.432610 5.596547 48 H 3.435154 5.726780 5.396695 10.188783 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967761 8.999356 8.948746 7.848946 6.649158 27 C 8.626418 9.519905 9.267740 8.056521 6.988389 28 C 10.012714 10.904179 10.626536 9.394499 8.353493 29 C 10.779940 11.772548 11.621582 10.443291 9.318877 30 C 10.267471 11.363472 11.376514 10.290888 9.073308 31 C 8.911974 10.034651 10.110560 9.076330 7.823784 32 H 7.870870 8.303510 8.027280 7.276874 6.788491 33 H 9.013814 9.972195 10.032675 9.142561 8.093464 34 H 5.029117 5.919988 5.767524 4.660863 3.470305 35 H 6.798028 8.064152 8.383623 7.524475 6.151316 36 H 2.940062 4.261568 5.278895 5.290531 4.290619 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173520 8.950670 8.566805 7.304540 6.340145 42 H 11.858489 12.838624 12.658133 11.460018 10.359173 43 H 11.003514 12.152398 12.248222 11.207617 9.956457 44 H 7.008770 8.164225 8.485003 7.726911 6.498085 45 H 5.334788 6.432244 6.740319 6.042840 4.862288 46 H 6.414290 7.393187 7.255121 6.088671 4.861374 47 H 6.810863 7.960168 8.092011 7.109738 5.797927 48 H 7.817833 8.910151 8.888499 7.764006 6.487891 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409709 6.183887 6.968710 7.043655 33 H 3.030656 3.512065 3.879353 3.860338 3.416330 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062527 4.102169 36 H 7.271775 8.289729 9.586771 10.019102 9.199823 37 H 8.272275 9.072998 10.446416 11.099591 10.462159 38 H 9.974976 10.538955 11.924232 12.763899 12.310534 39 H 8.074734 8.095889 9.377887 10.519131 10.509570 40 H 5.839951 6.066695 7.409611 8.421505 8.264743 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978429 4.908929 4.961401 4.031809 45 H 3.453184 4.464926 5.683818 6.108721 5.414066 46 H 3.329985 3.685396 4.785849 5.490954 5.257437 47 H 4.009112 4.748892 5.679454 6.002245 5.433260 48 H 2.665062 3.207688 3.966854 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989118 4.939226 0.000000 35 H 2.822376 7.099864 4.712157 3.477652 0.000000 36 H 7.829596 8.735618 8.487386 5.170399 5.219458 37 H 9.082733 8.330964 9.187318 5.557959 6.815587 38 H 10.966902 9.052519 10.808171 6.942230 8.936792 39 H 9.373914 7.330057 9.424417 4.961396 8.060586 40 H 7.073555 6.440764 7.518519 2.702735 5.604247 41 H 3.371261 5.056071 4.098342 3.176402 4.531535 42 H 3.392062 7.725364 4.622340 6.934254 6.071689 43 H 2.137792 7.847882 3.938391 6.552724 4.573022 44 H 2.798017 5.163449 2.683095 3.642086 2.564056 45 H 4.096693 4.614385 3.792528 2.553044 3.056115 46 H 4.259933 7.311396 6.160070 2.614719 3.063811 47 H 4.433114 8.530622 6.745529 3.861263 2.517166 48 H 3.079326 7.764581 5.621796 3.716571 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324839 0.000000 38 H 4.726919 2.462429 0.000000 39 H 6.304293 4.963999 4.308053 0.000000 40 H 4.757457 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731397 9.990728 7.242110 5.376612 42 H 11.087237 12.184112 13.834466 11.493605 9.442167 43 H 9.715363 11.115024 13.068773 11.478050 9.187940 44 H 5.965133 7.011297 8.965125 8.253648 6.074891 45 H 4.771747 5.428799 7.244244 6.627691 4.575765 46 H 5.813794 6.860504 8.424266 6.308075 3.967236 47 H 5.432612 7.011643 8.900189 7.514962 5.116663 48 H 6.732035 8.111480 9.907130 8.017537 5.634210 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958049 4.510633 0.000000 45 H 4.539420 7.164355 6.068057 1.773115 0.000000 46 H 3.523765 6.454823 6.092444 4.758597 4.400915 47 H 4.916920 6.925443 6.014080 4.910574 4.845285 48 H 3.563211 5.188126 4.585723 4.419878 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432960292 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888874018 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000010 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2210. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2429 581. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3447. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2427 95. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000097 -0.000003054 -0.000001904 2 9 -0.000000485 -0.000001647 -0.000000896 3 9 0.000002091 0.000002596 0.000001293 4 8 0.000000629 0.000000635 0.000000325 5 7 -0.000002051 0.000000760 0.000000705 6 7 -0.000002181 0.000001412 0.000001390 7 7 -0.000002967 0.000002111 0.000001904 8 7 0.000000507 -0.000000829 -0.000000667 9 7 0.000000164 0.000002041 0.000001281 10 6 -0.000002717 0.000002328 0.000001854 11 6 -0.000002295 0.000001232 0.000001051 12 6 -0.000001537 -0.000000405 0.000000023 13 6 0.000000198 -0.000000199 -0.000000128 14 6 0.000000749 -0.000001372 -0.000000920 15 6 0.000002337 -0.000001144 -0.000001125 16 6 0.000000282 -0.000001540 -0.000001170 17 6 -0.000000432 -0.000002484 -0.000001504 18 6 -0.000000039 -0.000001417 -0.000000845 19 6 -0.000000002 0.000001540 0.000000806 20 6 0.000000054 -0.000000681 -0.000000364 21 6 -0.000000672 -0.000000997 -0.000000471 22 6 -0.000000538 -0.000000368 -0.000000141 23 6 0.000000096 0.000000747 0.000000500 24 6 0.000000811 0.000001123 0.000000675 25 6 0.000000842 0.000000388 0.000000145 26 6 0.000000445 0.000000169 0.000000022 27 6 0.000001190 0.000001248 0.000000558 28 6 0.000001495 0.000001509 0.000000744 29 6 0.000001100 0.000000826 0.000000325 30 6 0.000000455 -0.000000265 -0.000000275 31 6 0.000000127 -0.000000605 -0.000000334 32 1 -0.000003047 0.000003078 0.000002458 33 1 -0.000002313 0.000000647 0.000000834 34 1 0.000000534 0.000000459 0.000000211 35 1 0.000000355 -0.000001994 -0.000001343 36 1 -0.000000668 -0.000003140 -0.000001854 37 1 -0.000001295 -0.000001810 -0.000000959 38 1 -0.000001223 -0.000000594 -0.000000210 39 1 0.000001365 0.000001962 0.000001006 40 1 0.000001325 0.000000718 0.000000201 41 1 0.000001451 0.000001827 0.000000907 42 1 0.000001354 0.000001083 0.000000457 43 1 0.000000139 -0.000000873 -0.000000580 44 1 -0.000001839 -0.000000987 -0.000000393 45 1 -0.000001737 -0.000000617 -0.000000074 46 1 0.000002710 -0.000000455 -0.000000743 47 1 0.000002731 -0.000001962 -0.000001702 48 1 0.000002602 -0.000001000 -0.000001072 ------------------------------------------------------------------- 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 0.000000185 RMS 0.000000043 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= -4.09D-11 DEPred=-8.08D-12 R= 5.06D+00 Trust test= 5.06D+00 RLast= 5.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-3.25516451D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278073D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59041 D16 0.54157 0.00000 0.00000 0.00000 0.00000 0.54158 D17 1.48099 -0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94595 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00608 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07742 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32950 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02835 D73 2.85478 -0.00000 0.00000 -0.00002 -0.00002 2.85476 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28469 D75 -0.29983 -0.00000 0.00000 -0.00003 -0.00003 -0.29986 D76 2.84390 -0.00000 0.00000 -0.00003 -0.00003 2.84388 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 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 0.000020 0.000004 NO Predicted change in Energy=-9.080922D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995279 7.985000 6.707002 2 9 0 -2.013257 10.796948 2.824103 3 9 0 2.465013 9.474918 0.055345 4 8 0 1.049352 8.394187 4.508638 5 7 0 1.082622 11.161264 5.094713 6 7 0 2.109822 10.877159 5.921978 7 7 0 2.698277 12.493238 4.451693 8 7 0 -0.529508 7.361450 6.476905 9 7 0 3.814717 4.262518 11.911963 10 6 0 3.050871 11.702740 5.498307 11 6 0 1.451392 12.117216 4.223887 12 6 0 -0.144342 10.404385 5.144985 13 6 0 -0.083827 9.167761 4.205480 14 6 0 -1.387557 8.322381 4.373125 15 6 0 -1.376786 7.100101 3.447924 16 6 0 -1.519748 7.874606 5.800606 17 6 0 -2.201342 7.297044 8.062452 18 6 0 -0.888211 7.035642 7.764945 19 6 0 3.015734 4.734948 11.210628 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089901 6.416710 10.052587 22 6 0 0.857150 5.851907 10.892021 23 6 0 2.034201 5.314793 10.349162 24 6 0 2.251407 5.349780 8.964337 25 6 0 1.294761 5.913900 8.134127 26 6 0 0.063576 9.644274 2.769434 27 6 0 1.204426 9.322830 2.034228 28 6 0 1.351664 9.799488 0.739535 29 6 0 0.395587 10.598720 0.128779 30 6 0 -0.747995 10.925728 0.851695 31 6 0 -0.893003 10.448030 2.145212 32 1 0 4.024815 11.739425 5.967472 33 1 0 0.788521 12.504031 3.463091 34 1 0 0.848974 7.941035 5.352922 35 1 0 -2.242247 8.957259 4.125853 36 1 0 -2.739485 7.104889 8.980154 37 1 0 -0.985567 6.851424 10.484969 38 1 0 0.697402 5.831437 11.965107 39 1 0 3.163148 4.933088 8.548619 40 1 0 1.454039 5.936075 7.061420 41 1 0 1.973112 8.705239 2.482060 42 1 0 0.544979 10.954415 -0.884948 43 1 0 -1.528243 11.547341 0.425288 44 1 0 -0.975350 11.056831 4.874949 45 1 0 -0.275459 10.079374 6.178278 46 1 0 -0.498770 6.482912 3.651686 47 1 0 -2.274096 6.495429 3.601926 48 1 0 -1.346548 7.413049 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893702 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621610 4.241520 4.796238 0.000000 5 N 5.414555 3.856535 5.490902 2.828658 0.000000 6 N 5.919705 5.157814 6.042336 3.047503 1.349156 7 N 7.604421 5.265454 5.337841 4.418644 2.190427 8 N 2.553779 5.229447 7.393939 2.726430 4.352930 9 N 9.344760 12.619558 13.021913 8.917800 10.076306 10 C 7.199893 5.798035 5.910352 3.991496 2.080886 11 C 6.558503 3.963117 5.038443 3.755484 1.344683 12 C 4.052303 3.005568 5.794574 2.422961 1.442510 13 C 4.016603 2.878394 4.880015 1.405139 2.474953 14 C 2.854047 2.985708 5.900327 2.441730 3.831674 15 C 3.744885 3.802752 5.648785 2.947188 5.025300 16 C 1.735204 4.200380 7.172680 2.922229 4.251204 17 C 1.714895 6.302777 9.520072 4.939669 5.875720 18 C 2.541704 6.310710 8.753977 4.025336 5.294816 19 C 8.183995 11.505320 12.133052 7.885009 9.079586 20 C 3.979910 7.584071 9.423500 4.682784 5.989992 21 C 4.700393 8.668146 10.762206 5.995305 6.961761 22 C 6.075005 9.888577 11.538847 6.873697 7.864407 23 C 6.759512 10.151967 11.111026 6.675651 7.918078 24 C 6.290283 9.249944 9.820007 5.528707 7.079081 25 C 4.972986 7.936214 8.906013 4.399571 6.067773 26 C 5.254925 2.375896 3.627928 2.357818 2.957471 27 C 6.423561 3.626350 2.351210 2.647476 3.572288 28 C 7.602562 4.082040 1.346480 4.033906 4.571038 29 C 7.848728 3.620304 2.356024 4.946770 5.044697 30 C 6.926961 2.346885 3.614200 4.797123 4.627077 31 C 5.594284 1.355584 4.073177 3.684670 3.620960 32 H 7.995270 6.872216 6.520293 4.708736 3.122896 33 H 6.727684 3.342514 4.857869 4.248766 2.133473 34 H 4.075997 4.769018 5.747060 0.978935 3.239003 35 H 2.859139 2.265269 6.244623 3.361279 4.105007 36 H 2.450968 7.214961 10.599814 6.001002 6.794066 37 H 4.426847 8.678258 11.294525 6.499042 7.204651 38 H 6.776532 10.749972 12.579421 7.892432 8.703893 39 H 7.115613 9.692786 9.656672 5.724403 7.419450 40 H 4.911226 7.321549 7.913947 3.566901 5.595399 41 H 6.561539 4.514795 2.592937 2.248800 3.694723 42 H 8.887551 4.508484 2.599922 5.991654 6.007344 43 H 7.369016 2.559814 4.514188 5.767159 5.363693 44 H 4.107637 2.313170 6.129203 3.365008 2.072306 45 H 3.473237 3.845171 6.735419 2.717108 2.046701 46 H 4.221823 4.646447 5.538030 2.604615 5.144910 47 H 3.518583 4.379053 6.626820 3.933537 5.938517 48 H 4.646182 3.474806 4.927622 3.338422 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431051 6.391817 0.000000 9 N 9.085157 11.164534 7.616792 0.000000 10 C 1.321610 1.358164 5.711703 9.852682 0.000000 11 C 2.203357 1.322123 5.622932 11.242246 2.086688 12 C 2.430739 3.595059 3.343922 9.959351 3.466979 13 C 3.268104 4.342755 2.936114 9.932268 4.233656 14 C 4.599728 5.839200 2.466886 10.018993 5.691441 15 C 5.704695 6.833712 3.156091 10.326836 6.707644 16 C 4.712094 6.398676 1.304333 8.879887 5.969635 17 C 5.998749 8.002767 2.305024 7.760158 7.319203 18 C 5.209797 7.322970 1.376178 6.856056 6.514277 19 C 8.155811 10.294418 6.471120 1.163372 9.010104 20 C 5.577828 7.807471 2.454856 5.389418 6.800967 21 C 6.465008 8.721705 3.724418 4.831549 7.651668 22 C 7.178000 9.432648 4.867730 3.509079 8.254502 23 C 7.109543 9.314033 5.075015 2.592271 8.085188 24 C 6.310936 8.461243 4.238823 3.509213 7.280975 25 C 5.494713 7.669281 2.858277 4.832110 6.598646 26 C 3.955460 4.229449 4.394130 11.252564 4.539599 27 C 4.283722 4.257606 5.156638 11.401317 4.590552 28 C 5.347325 4.780144 6.511547 12.710146 5.399591 29 C 6.047915 5.251587 7.185709 13.808741 6.091077 30 C 5.820416 5.224353 6.662942 13.694752 6.051953 31 C 4.844075 4.732866 5.331291 12.482492 5.326507 32 H 2.100660 2.150703 6.337827 9.554332 1.081679 33 H 3.230893 2.150493 6.104622 12.184573 3.146808 34 H 3.245672 4.995467 1.870687 8.083819 4.361182 35 H 5.084544 6.084250 3.317759 10.924784 6.118692 36 H 6.862816 8.894409 3.349041 7.722185 8.172619 37 H 6.827069 9.044401 4.066041 5.637505 8.043313 38 H 7.998353 10.238871 5.828088 3.490270 9.046021 39 H 6.583367 8.611433 4.881050 3.490886 7.425981 40 H 5.112993 7.166254 2.511536 5.648129 6.184466 41 H 4.070498 4.330618 4.901801 10.585478 4.386834 42 H 6.984907 5.956878 8.262009 14.806539 6.898219 43 H 6.625576 5.913555 7.425714 14.613678 6.835785 44 H 3.262950 3.967108 4.052268 10.891603 4.125073 45 H 2.528185 4.201303 2.746056 9.134577 3.763263 46 H 5.591814 6.854570 2.958823 9.579587 6.576971 47 H 6.618228 7.837111 3.472620 10.541170 7.685546 48 H 6.028579 6.809863 4.157299 11.270436 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325134 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953195 2.505703 1.501892 2.481010 17 C 7.163177 4.732698 4.781181 3.914677 4.691753 18 C 6.620818 4.331969 4.226436 3.661896 4.345058 19 C 10.283949 8.883728 8.850379 8.888762 9.227554 20 C 7.323158 5.299769 5.225423 4.916012 5.463374 21 C 8.297295 6.323691 6.461964 6.129582 6.763480 22 C 9.169037 7.399761 7.522643 7.323794 7.871661 23 C 9.172329 7.598253 7.554881 7.514454 7.902483 24 C 8.301209 6.773189 6.532765 6.569447 6.830682 25 C 7.334551 5.583050 5.284164 5.209678 5.523109 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558678 3.558897 2.529422 3.631764 3.688051 28 C 4.185990 4.691687 3.804271 4.784156 4.697499 29 C 4.493380 5.048922 4.347064 5.135737 5.137934 30 C 4.198646 4.366754 3.844404 4.425712 4.665962 31 C 3.550106 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596355 7.553062 33 H 1.080664 2.847369 3.527439 4.801007 5.821618 34 H 4.367850 2.664209 1.921353 2.471335 3.047982 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081395 5.685944 5.839989 4.953253 5.697591 37 H 8.536304 6.468897 6.753558 6.299202 7.052297 38 H 10.000300 8.254359 8.482523 8.257726 8.857436 39 H 8.558336 7.242880 6.880273 7.044925 7.164080 40 H 6.801331 5.117943 4.578779 4.582145 4.735597 41 H 3.866230 3.802877 2.723067 3.875151 3.838121 42 H 5.317319 6.094078 5.431388 6.189477 6.109230 43 H 4.861310 5.049463 4.694528 5.099566 5.379332 44 H 2.727156 1.090495 2.193534 2.810509 4.225312 45 H 3.309752 1.091109 2.181672 2.753609 4.188534 46 H 5.989651 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726344 6.610086 5.692689 0.000000 20 C 3.590448 2.535598 1.466745 4.226046 0.000000 21 C 4.716913 3.032129 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942894 3.760036 2.451130 2.424764 25 C 4.148633 3.760447 2.481928 3.717060 1.403020 26 C 3.850538 6.217346 5.715417 10.201494 6.704822 27 C 4.868683 7.214052 6.515480 10.418052 7.307861 28 C 6.128997 8.515350 7.874786 11.749999 8.692422 29 C 6.577152 8.977097 8.523772 12.808449 9.494577 30 C 5.864867 8.202109 7.933817 12.641159 9.044729 31 C 4.514114 6.830387 6.574634 11.406108 7.713062 32 H 6.760684 7.930241 7.035219 8.807476 7.110780 33 H 5.676588 7.563472 7.156860 11.195689 8.010057 34 H 2.411572 4.130461 3.107314 7.020439 3.705658 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611670 2.942312 37 H 4.824470 2.746867 2.727993 4.584371 2.163249 38 H 6.862315 5.077542 4.648186 2.673236 3.408984 39 H 6.175243 5.882381 4.631240 2.673440 3.409785 40 H 3.767090 4.026924 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645629 6.838939 42 H 7.644929 10.048612 9.603721 13.823507 10.567166 43 H 6.510230 8.766092 8.639192 13.541787 9.826111 44 H 3.358536 5.079294 4.952740 9.799786 6.063227 45 H 2.559666 3.873047 3.486729 8.044836 4.416087 46 H 2.756277 4.797543 4.168462 8.517319 5.049753 47 H 2.702844 4.532568 4.420773 9.432600 5.596545 48 H 3.435154 5.726784 5.396694 10.188773 6.502490 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967751 8.999347 8.948746 7.848956 6.649169 27 C 8.626407 9.519895 9.267740 8.056532 6.988400 28 C 10.012703 10.904169 10.626536 9.394509 8.353503 29 C 10.779929 11.772538 11.621582 10.443300 9.318887 30 C 10.267461 11.363464 11.376514 10.290897 9.073318 31 C 8.911963 10.034642 10.110560 9.076339 7.823794 32 H 7.870855 8.303503 8.027307 7.276932 6.788545 33 H 9.013798 9.972184 10.032688 9.142595 8.093496 34 H 5.029106 5.919978 5.767523 4.660873 3.470318 35 H 6.798026 8.064150 8.383623 7.524477 6.151319 36 H 2.940067 4.261571 5.278892 5.290525 4.290613 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173510 8.950660 8.566804 7.304551 6.340157 42 H 11.858478 12.838615 12.658133 11.460027 10.359183 43 H 11.003503 12.152390 12.248222 11.207626 9.956466 44 H 7.008757 8.164218 8.485011 7.726933 6.498107 45 H 5.334773 6.432235 6.740329 6.042866 4.862315 46 H 6.414288 7.393182 7.255110 6.088654 4.861358 47 H 6.810869 7.960171 8.092003 7.109721 5.797910 48 H 7.817831 8.910147 8.888490 7.763994 6.487880 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505317 5.409707 6.183883 6.968704 7.043649 33 H 3.030662 3.512074 3.879361 3.860342 3.416330 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062525 4.102167 36 H 7.271773 8.289728 9.586770 10.019100 9.199820 37 H 8.272255 9.072979 10.446397 11.099572 10.462140 38 H 9.974962 10.538940 11.924216 12.763884 12.310520 39 H 8.074751 8.095908 9.377906 10.519149 10.509587 40 H 5.839972 6.066719 7.409633 8.421525 8.264761 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961397 4.031805 45 H 3.453183 4.464926 5.683818 6.108720 5.414064 46 H 3.329987 3.685401 4.785854 5.490958 5.257440 47 H 4.009112 4.748893 5.679456 6.002245 5.433259 48 H 2.665062 3.207688 3.966855 4.283290 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360999 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989129 4.939235 0.000000 35 H 2.822374 7.099865 4.712154 3.477652 0.000000 36 H 7.829592 8.735613 8.487375 5.170396 5.219459 37 H 9.082714 8.330922 9.187280 5.557940 6.815581 38 H 10.966889 9.052493 10.808149 6.942216 8.936789 39 H 9.373930 7.330145 9.424469 4.961414 8.060590 40 H 7.073574 6.440845 7.518572 2.702764 5.604252 41 H 3.371261 5.056072 4.098352 3.176403 4.531536 42 H 3.392062 7.725358 4.622344 6.934255 6.071687 43 H 2.137792 7.847876 3.938388 6.552723 4.573020 44 H 2.798014 5.163448 2.683089 3.642088 2.564054 45 H 4.096692 4.614387 3.792526 2.553048 3.056116 46 H 4.259935 7.311403 6.160077 2.614715 3.063811 47 H 4.433113 8.530626 6.745531 3.861260 2.517165 48 H 3.079326 7.764581 5.621799 3.716567 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726925 2.462430 0.000000 39 H 6.304286 4.964000 4.308053 0.000000 40 H 4.757448 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731378 9.990713 7.242130 5.376638 42 H 11.087235 12.184093 13.834451 11.493623 9.442186 43 H 9.715360 11.115004 13.068759 11.478066 9.187957 44 H 5.965126 7.011268 8.965109 8.253681 6.074927 45 H 4.771739 5.428766 7.244226 6.627729 4.575809 46 H 5.813796 6.860505 8.424263 6.308054 3.967212 47 H 5.432621 7.011657 8.900196 7.514939 5.116636 48 H 6.732040 8.111481 9.907127 8.017522 5.634195 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958045 4.510629 0.000000 45 H 4.539420 7.164354 6.068055 1.773115 0.000000 46 H 3.523770 6.454827 6.092446 4.758596 4.400916 47 H 4.916923 6.925444 6.014078 4.910572 4.845286 48 H 3.563210 5.188128 4.585724 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737404 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431649868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887563579 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000010 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 561. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1277 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3276. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2354 79. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000337 -0.000002974 -0.000001838 2 9 -0.000000542 -0.000001608 -0.000000995 3 9 0.000002137 0.000002573 0.000001275 4 8 0.000000629 0.000000855 0.000000425 5 7 -0.000002053 0.000000652 0.000000865 6 7 -0.000002333 0.000001475 0.000001206 7 7 -0.000002716 0.000002216 0.000001770 8 7 0.000000371 -0.000000927 -0.000000619 9 7 0.000000166 0.000002041 0.000001296 10 6 -0.000002748 0.000002292 0.000001990 11 6 -0.000002511 0.000000999 0.000001163 12 6 -0.000001321 -0.000000317 -0.000000014 13 6 0.000000034 -0.000000164 -0.000000144 14 6 0.000000780 -0.000001243 -0.000001001 15 6 0.000002257 -0.000001206 -0.000001131 16 6 0.000000465 -0.000001735 -0.000001018 17 6 -0.000000282 -0.000002581 -0.000001593 18 6 0.000000081 -0.000001330 -0.000000876 19 6 0.000000138 0.000001464 0.000000914 20 6 0.000000015 -0.000000601 -0.000000490 21 6 -0.000000696 -0.000001042 -0.000000551 22 6 -0.000000731 -0.000000303 -0.000000074 23 6 0.000000160 0.000000724 0.000000474 24 6 0.000000807 0.000001146 0.000000552 25 6 0.000000745 0.000000482 0.000000140 26 6 0.000000558 0.000000126 -0.000000001 27 6 0.000001150 0.000001206 0.000000613 28 6 0.000001409 0.000001579 0.000000720 29 6 0.000001132 0.000000791 0.000000328 30 6 0.000000423 -0.000000271 -0.000000203 31 6 0.000000165 -0.000000542 -0.000000454 32 1 -0.000002985 0.000003072 0.000002446 33 1 -0.000002311 0.000000701 0.000000798 34 1 0.000000578 0.000000450 0.000000170 35 1 0.000000349 -0.000002022 -0.000001317 36 1 -0.000000719 -0.000003104 -0.000001871 37 1 -0.000001285 -0.000001869 -0.000000945 38 1 -0.000001223 -0.000000629 -0.000000177 39 1 0.000001409 0.000001990 0.000001018 40 1 0.000001355 0.000000735 0.000000269 41 1 0.000001457 0.000001816 0.000000916 42 1 0.000001354 0.000001081 0.000000463 43 1 0.000000142 -0.000000872 -0.000000572 44 1 -0.000001854 -0.000001084 -0.000000292 45 1 -0.000001690 -0.000000633 -0.000000145 46 1 0.000002729 -0.000000452 -0.000000737 47 1 0.000002739 -0.000001958 -0.000001694 48 1 0.000002598 -0.000000998 -0.000001059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003104 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 0.000000041 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 3.00D-11 DEPred=-9.08D-12 R=-3.31D+00 Trust test=-3.31D+00 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-3.02040893D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278083D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00000 -0.00000 2.59040 D16 0.54158 -0.00000 0.00000 -0.00000 -0.00000 0.54157 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00608 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07742 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32950 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02835 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85476 0.00000 0.00000 0.00002 0.00002 2.85478 D74 -0.28469 0.00000 0.00000 0.00002 0.00002 -0.28466 D75 -0.29986 0.00000 0.00000 0.00002 0.00002 -0.29983 D76 2.84388 0.00000 0.00000 0.00002 0.00002 2.84390 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 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 0.000019 0.000004 NO Predicted change in Energy=-8.532501D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995284 7.984994 6.707001 2 9 0 -2.013257 10.796956 2.824106 3 9 0 2.465004 9.474909 0.055339 4 8 0 1.049349 8.394186 4.508635 5 7 0 1.082630 11.161257 5.094714 6 7 0 2.109828 10.877148 5.921980 7 7 0 2.698295 12.493217 4.451689 8 7 0 -0.529510 7.361453 6.476906 9 7 0 3.814723 4.262539 11.911969 10 6 0 3.050882 11.702720 5.498306 11 6 0 1.451407 12.117203 4.223884 12 6 0 -0.144338 10.404385 5.144986 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387560 8.322385 4.373126 15 6 0 -1.376795 7.100106 3.447923 16 6 0 -1.519751 7.874607 5.800606 17 6 0 -2.201346 7.297036 8.062449 18 6 0 -0.888213 7.035640 7.764944 19 6 0 3.015739 4.734964 11.210633 20 6 0 0.111599 6.450096 8.664308 21 6 0 -0.089918 6.416683 10.052584 22 6 0 0.857136 5.851885 10.892020 23 6 0 2.034204 5.314804 10.349165 24 6 0 2.251424 5.349820 8.964343 25 6 0 1.294777 5.913934 8.134132 26 6 0 0.063573 9.644276 2.769433 27 6 0 1.204420 9.322827 2.034225 28 6 0 1.351657 9.799484 0.739532 29 6 0 0.395583 10.598720 0.128777 30 6 0 -0.747997 10.925732 0.851695 31 6 0 -0.893004 10.448035 2.145213 32 1 0 4.024827 11.739400 5.967471 33 1 0 0.788539 12.504021 3.463087 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957265 4.125857 36 1 0 -2.739491 7.104879 8.980150 37 1 0 -0.985597 6.851369 10.484965 38 1 0 0.697375 5.831392 11.965103 39 1 0 3.163179 4.933154 8.548629 40 1 0 1.454067 5.936130 7.061427 41 1 0 1.973104 8.705233 2.482056 42 1 0 0.544974 10.954414 -0.884949 43 1 0 -1.528244 11.547348 0.425290 44 1 0 -0.975345 11.056834 4.874954 45 1 0 -0.275454 10.079371 6.178278 46 1 0 -0.498779 6.482916 3.651681 47 1 0 -2.274105 6.495436 3.601928 48 1 0 -1.346561 7.413056 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893709 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621613 4.241520 4.796236 0.000000 5 N 5.414564 3.856538 5.490904 2.828654 0.000000 6 N 5.919711 5.157817 6.042342 3.047501 1.349156 7 N 7.604430 5.265458 5.337837 4.418634 2.190427 8 N 2.553779 5.229449 7.393939 2.726431 4.352926 9 N 9.344761 12.619557 13.021913 8.917800 10.076290 10 C 7.199900 5.798039 5.910354 3.991489 2.080886 11 C 6.558513 3.963121 5.038439 3.755475 1.344683 12 C 4.052312 3.005571 5.794575 2.422959 1.442509 13 C 4.016606 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744879 3.802753 5.648782 2.947189 5.025300 16 C 1.735205 4.200384 7.172680 2.922229 4.251204 17 C 1.714895 6.302782 9.520072 4.939672 5.875726 18 C 2.541705 6.310713 8.753977 4.025338 5.294815 19 C 8.183996 11.505320 12.133052 7.885009 9.079572 20 C 3.979910 7.584073 9.423500 4.682785 5.989987 21 C 4.700392 8.668156 10.762216 5.995317 6.961777 22 C 6.075004 9.888586 11.538856 6.873707 7.864416 23 C 6.759513 10.151967 11.111026 6.675652 7.918066 24 C 6.290285 9.249936 9.819996 5.528697 7.079048 25 C 4.972988 7.936206 8.906002 4.399558 6.067740 26 C 5.254928 2.375896 3.627928 2.357817 2.957472 27 C 6.423562 3.626350 2.351210 2.647475 3.572290 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848730 3.620304 2.356024 4.946770 5.044701 30 C 6.926965 2.346885 3.614200 4.797122 4.627080 31 C 5.594288 1.355584 4.073177 3.684670 3.620963 32 H 7.995276 6.872220 6.520296 4.708729 3.122896 33 H 6.727696 3.342518 4.857860 4.248757 2.133473 34 H 4.076001 4.769019 5.747059 0.978935 3.238997 35 H 2.859139 2.265272 6.244623 3.361279 4.105007 36 H 2.450967 7.214966 10.599814 6.001005 6.794073 37 H 4.426845 8.678278 11.294543 6.499062 7.204686 38 H 6.776531 10.749985 12.579436 7.892447 8.703915 39 H 7.115616 9.692772 9.656653 5.724384 7.419399 40 H 4.911231 7.321534 7.913926 3.566873 5.595345 41 H 6.561538 4.514795 2.592937 2.248799 3.694724 42 H 8.887553 4.508484 2.599922 5.991654 6.007348 43 H 7.369021 2.559813 4.514188 5.767159 5.363697 44 H 4.107646 2.313175 6.129207 3.365007 2.072307 45 H 3.473247 3.845174 6.735419 2.717105 2.046700 46 H 4.221819 4.646447 5.538024 2.604615 5.144908 47 H 3.518574 4.379056 6.626818 3.933538 5.938516 48 H 4.646177 3.474806 4.927621 3.338425 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431044 6.391809 0.000000 9 N 9.085136 11.164509 7.616794 0.000000 10 C 1.321610 1.358164 5.711695 9.852655 0.000000 11 C 2.203357 1.322124 5.622926 11.242227 2.086688 12 C 2.430738 3.595059 3.343920 9.959342 3.466979 13 C 3.268104 4.342751 2.936114 9.932266 4.233654 14 C 4.599727 5.839198 2.466887 10.018995 5.691438 15 C 5.704694 6.833707 3.156094 10.326845 6.707641 16 C 4.712093 6.398675 1.304333 8.879888 5.969633 17 C 5.998752 8.002772 2.305024 7.760159 7.319206 18 C 5.209793 7.322967 1.376178 6.856057 6.514273 19 C 8.155792 10.294395 6.471121 1.163372 9.010079 20 C 5.577819 7.807462 2.454856 5.389419 6.800956 21 C 6.465023 8.721722 3.724421 4.831549 7.651684 22 C 7.178009 9.432657 4.867732 3.509079 8.254510 23 C 7.109526 9.314014 5.075016 2.592271 8.085167 24 C 6.310894 8.461198 4.238822 3.509214 7.280926 25 C 5.494672 7.669238 2.858274 4.832110 6.598600 26 C 3.955463 4.229446 4.394131 11.252564 4.539599 27 C 4.283727 4.257602 5.156638 11.401317 4.590553 28 C 5.347331 4.780141 6.511547 12.710146 5.399593 29 C 6.047921 5.251588 7.185710 13.808741 6.091081 30 C 5.820421 5.224356 6.662943 13.694751 6.051957 31 C 4.844079 4.732867 5.331292 12.482491 5.326510 32 H 2.100660 2.150703 6.337817 9.554300 1.081679 33 H 3.230893 2.150493 6.104618 12.184557 3.146808 34 H 3.245666 4.995455 1.870688 8.083820 4.361172 35 H 5.084543 6.084251 3.317759 10.924785 6.118691 36 H 6.862821 8.894417 3.349041 7.722188 8.172625 37 H 6.827106 9.044442 4.066047 5.637504 8.043353 38 H 7.998376 10.238896 5.828091 3.490270 9.046046 39 H 6.583305 8.611364 4.881048 3.490887 7.425907 40 H 5.112927 7.166186 2.511531 5.648129 6.184393 41 H 4.070502 4.330610 4.901800 10.585479 4.386833 42 H 6.984914 5.956880 8.262009 14.806539 6.898224 43 H 6.625581 5.913560 7.425715 14.613677 6.835790 44 H 3.262949 3.967112 4.052266 10.891592 4.125074 45 H 2.528182 4.201303 2.746052 9.134566 3.763261 46 H 5.591812 6.854562 2.958828 9.579600 6.576965 47 H 6.618226 7.837107 3.472622 10.541179 7.685542 48 H 6.028581 6.809860 4.157302 11.270446 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325131 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811377 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953196 2.505704 1.501892 2.481009 17 C 7.163184 4.732704 4.781184 3.914677 4.691750 18 C 6.620817 4.331970 4.226437 3.661897 4.345059 19 C 10.283931 8.883720 8.850378 8.888764 9.227563 20 C 7.323152 5.299766 5.225424 4.916013 5.463378 21 C 8.297311 6.323705 6.461975 6.129586 6.763481 22 C 9.169046 7.399770 7.522652 7.323798 7.871663 23 C 9.172314 7.598246 7.554881 7.514456 7.902490 24 C 8.301172 6.773167 6.532754 6.569447 6.830693 25 C 7.334515 5.583027 5.284152 5.209677 5.523120 26 C 3.186987 2.502848 1.520204 2.534762 3.001301 27 C 3.558673 3.558898 2.529422 3.631763 3.688049 28 C 4.185987 4.691688 3.804271 4.784155 4.697497 29 C 4.493379 5.048924 4.347065 5.135737 5.137933 30 C 4.198648 4.366756 3.844404 4.425713 4.665962 31 C 3.550107 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596353 7.553058 33 H 1.080664 2.847370 3.527435 4.801006 5.821615 34 H 4.367841 2.664206 1.921353 2.471336 3.047985 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081404 5.685951 5.839992 4.953252 5.697587 37 H 8.536342 6.468926 6.753577 6.299209 7.052295 38 H 10.000323 8.254377 8.482536 8.257731 8.857436 39 H 8.558279 7.242846 6.880256 7.044923 7.164094 40 H 6.801273 5.117904 4.578756 4.582141 4.735613 41 H 3.866223 3.802878 2.723067 3.875150 3.838119 42 H 5.317319 6.094080 5.431388 6.189477 6.109229 43 H 4.861314 5.049465 4.694528 5.099568 5.379332 44 H 2.727159 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989644 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760450 2.481929 3.717060 1.403020 26 C 3.850539 6.217348 5.715419 10.201494 6.704822 27 C 4.868683 7.214053 6.515480 10.418052 7.307861 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977099 8.523773 12.808449 9.494578 30 C 5.864869 8.202112 7.933819 12.641159 9.044730 31 C 4.514116 6.830391 6.574636 11.406107 7.713063 32 H 6.760681 7.930244 7.035213 8.807447 7.110767 33 H 5.676589 7.563480 7.156861 11.195674 8.010053 34 H 2.411573 4.130464 3.107317 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611673 2.942314 37 H 4.824474 2.746861 2.727994 4.584370 2.163250 38 H 6.862317 5.077539 4.648186 2.673236 3.408985 39 H 6.175241 5.882384 4.631241 2.673440 3.409786 40 H 3.767088 4.026929 2.681443 4.593204 2.153046 41 H 4.889044 7.109841 6.235671 9.645630 6.838939 42 H 7.644930 10.048614 9.603722 13.823507 10.567167 43 H 6.510232 8.766095 8.639194 13.541786 9.826112 44 H 3.358538 5.079300 4.952740 9.799776 6.063224 45 H 2.559667 3.873054 3.486729 8.044826 4.416083 46 H 2.756278 4.797541 4.168465 8.517330 5.049759 47 H 2.702842 4.532561 4.420772 9.432609 5.596547 48 H 3.435154 5.726780 5.396695 10.188783 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967761 8.999355 8.948746 7.848946 6.649159 27 C 8.626417 9.519904 9.267740 8.056522 6.988389 28 C 10.012713 10.904178 10.626536 9.394499 8.353493 29 C 10.779939 11.772547 11.621582 10.443291 9.318877 30 C 10.267471 11.363472 11.376515 10.290888 9.073309 31 C 8.911974 10.034651 10.110561 9.076330 7.823785 32 H 7.870870 8.303510 8.027282 7.276877 6.788493 33 H 9.013814 9.972194 10.032676 9.142562 8.093465 34 H 5.029117 5.919987 5.767524 4.660863 3.470306 35 H 6.798028 8.064152 8.383623 7.524475 6.151316 36 H 2.940063 4.261568 5.278895 5.290531 4.290619 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173520 8.950669 8.566805 7.304540 6.340145 42 H 11.858488 12.838624 12.658133 11.460018 10.359173 43 H 11.003514 12.152398 12.248222 11.207617 9.956457 44 H 7.008769 8.164225 8.485003 7.726911 6.498086 45 H 5.334787 6.432244 6.740320 6.042841 4.862289 46 H 6.414290 7.393187 7.255121 6.088670 4.861373 47 H 6.810863 7.960168 8.092010 7.109737 5.797926 48 H 7.817832 8.910151 8.888498 7.764006 6.487890 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409708 6.183887 6.968709 7.043654 33 H 3.030656 3.512065 3.879353 3.860338 3.416329 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062527 4.102169 36 H 7.271775 8.289729 9.586771 10.019102 9.199823 37 H 8.272274 9.072997 10.446416 11.099591 10.462159 38 H 9.974976 10.538954 11.924231 12.763898 12.310534 39 H 8.074734 8.095889 9.377887 10.519131 10.509571 40 H 5.839951 6.066696 7.409612 8.421506 8.264743 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978429 4.908929 4.961401 4.031809 45 H 3.453184 4.464926 5.683818 6.108721 5.414066 46 H 3.329985 3.685396 4.785849 5.490954 5.257437 47 H 4.009112 4.748892 5.679454 6.002245 5.433260 48 H 2.665062 3.207688 3.966854 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989118 4.939227 0.000000 35 H 2.822376 7.099864 4.712156 3.477652 0.000000 36 H 7.829595 8.735618 8.487385 5.170399 5.219458 37 H 9.082733 8.330963 9.187317 5.557959 6.815587 38 H 10.966902 9.052518 10.808171 6.942229 8.936792 39 H 9.373914 7.330061 9.424419 4.961397 8.060586 40 H 7.073556 6.440767 7.518521 2.702736 5.604247 41 H 3.371261 5.056071 4.098342 3.176402 4.531535 42 H 3.392062 7.725364 4.622340 6.934254 6.071689 43 H 2.137792 7.847882 3.938390 6.552724 4.573022 44 H 2.798017 5.163449 2.683095 3.642086 2.564056 45 H 4.096694 4.614385 3.792528 2.553044 3.056115 46 H 4.259933 7.311396 6.160070 2.614719 3.063811 47 H 4.433114 8.530622 6.745529 3.861262 2.517166 48 H 3.079326 7.764581 5.621796 3.716571 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324839 0.000000 38 H 4.726919 2.462429 0.000000 39 H 6.304293 4.963999 4.308053 0.000000 40 H 4.757457 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731396 9.990727 7.242110 5.376613 42 H 11.087237 12.184112 13.834465 11.493606 9.442167 43 H 9.715363 11.115023 13.068773 11.478051 9.187941 44 H 5.965132 7.011296 8.965124 8.253649 6.074892 45 H 4.771747 5.428798 7.244243 6.627692 4.575766 46 H 5.813794 6.860504 8.424266 6.308074 3.967235 47 H 5.432612 7.011643 8.900188 7.514961 5.116662 48 H 6.732036 8.111480 9.907129 8.017536 5.634209 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510633 0.000000 45 H 4.539419 7.164355 6.068057 1.773115 0.000000 46 H 3.523765 6.454823 6.092444 4.758597 4.400915 47 H 4.916920 6.925444 6.014080 4.910574 4.845285 48 H 3.563211 5.188127 4.585723 4.419878 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8433077988 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888991703 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000011 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2917 2800. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000087 -0.000003057 -0.000001907 2 9 -0.000000481 -0.000001649 -0.000000898 3 9 0.000002088 0.000002596 0.000001294 4 8 0.000000632 0.000000634 0.000000321 5 7 -0.000002087 0.000000767 0.000000674 6 7 -0.000002141 0.000001399 0.000001427 7 7 -0.000003000 0.000002083 0.000001915 8 7 0.000000514 -0.000000835 -0.000000657 9 7 0.000000100 0.000002079 0.000001224 10 6 -0.000002716 0.000002348 0.000001831 11 6 -0.000002243 0.000001269 0.000001046 12 6 -0.000001559 -0.000000426 0.000000021 13 6 0.000000205 -0.000000198 -0.000000128 14 6 0.000000746 -0.000001377 -0.000000913 15 6 0.000002339 -0.000001143 -0.000001124 16 6 0.000000261 -0.000001528 -0.000001180 17 6 -0.000000419 -0.000002487 -0.000001509 18 6 -0.000000037 -0.000001425 -0.000000820 19 6 0.000000299 0.000001363 0.000001068 20 6 0.000000054 -0.000000683 -0.000000352 21 6 -0.000000680 -0.000000985 -0.000000539 22 6 -0.000000701 -0.000000291 -0.000000087 23 6 -0.000000024 0.000000815 0.000000403 24 6 0.000000826 0.000001135 0.000000486 25 6 0.000000785 0.000000416 0.000000149 26 6 0.000000445 0.000000173 0.000000020 27 6 0.000001192 0.000001249 0.000000555 28 6 0.000001500 0.000001506 0.000000746 29 6 0.000001098 0.000000827 0.000000324 30 6 0.000000457 -0.000000265 -0.000000278 31 6 0.000000119 -0.000000602 -0.000000325 32 1 -0.000003053 0.000003075 0.000002458 33 1 -0.000002316 0.000000641 0.000000837 34 1 0.000000532 0.000000459 0.000000214 35 1 0.000000355 -0.000001993 -0.000001343 36 1 -0.000000665 -0.000003139 -0.000001859 37 1 -0.000001280 -0.000001820 -0.000000955 38 1 -0.000001203 -0.000000608 -0.000000176 39 1 0.000001401 0.000001943 0.000001021 40 1 0.000001333 0.000000714 0.000000214 41 1 0.000001450 0.000001827 0.000000907 42 1 0.000001354 0.000001083 0.000000457 43 1 0.000000138 -0.000000872 -0.000000580 44 1 -0.000001838 -0.000000982 -0.000000396 45 1 -0.000001736 -0.000000617 -0.000000068 46 1 0.000002708 -0.000000455 -0.000000744 47 1 0.000002731 -0.000001962 -0.000001702 48 1 0.000002602 -0.000001000 -0.000001073 ------------------------------------------------------------------- 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 0.000000183 RMS 0.000000044 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= 2.73D-12 DEPred=-8.53D-12 R=-3.20D-01 Trust test=-3.20D-01 RLast= 5.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-3.26479923D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278074D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59041 D16 0.54157 0.00000 0.00000 0.00000 0.00000 0.54158 D17 1.48099 -0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94595 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00608 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07742 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32950 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02835 D73 2.85478 -0.00000 0.00000 -0.00002 -0.00002 2.85476 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28469 D75 -0.29983 -0.00000 0.00000 -0.00003 -0.00003 -0.29986 D76 2.84390 -0.00000 0.00000 -0.00003 -0.00003 2.84388 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.921416D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995279 7.985001 6.707003 2 9 0 -2.013257 10.796947 2.824103 3 9 0 2.465014 9.474918 0.055345 4 8 0 1.049352 8.394187 4.508638 5 7 0 1.082622 11.161264 5.094712 6 7 0 2.109822 10.877160 5.921977 7 7 0 2.698276 12.493239 4.451692 8 7 0 -0.529508 7.361450 6.476905 9 7 0 3.814717 4.262517 11.911963 10 6 0 3.050870 11.702741 5.498306 11 6 0 1.451391 12.117216 4.223886 12 6 0 -0.144342 10.404385 5.144985 13 6 0 -0.083826 9.167761 4.205480 14 6 0 -1.387557 8.322381 4.373125 15 6 0 -1.376785 7.100101 3.447924 16 6 0 -1.519748 7.874606 5.800606 17 6 0 -2.201342 7.297045 8.062452 18 6 0 -0.888211 7.035642 7.764945 19 6 0 3.015734 4.734947 11.210628 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089901 6.416711 10.052587 22 6 0 0.857150 5.851908 10.892022 23 6 0 2.034201 5.314792 10.349162 24 6 0 2.251406 5.349779 8.964337 25 6 0 1.294761 5.913899 8.134127 26 6 0 0.063577 9.644274 2.769434 27 6 0 1.204427 9.322830 2.034228 28 6 0 1.351664 9.799488 0.739535 29 6 0 0.395587 10.598720 0.128779 30 6 0 -0.747994 10.925728 0.851695 31 6 0 -0.893003 10.448030 2.145212 32 1 0 4.024815 11.739427 5.967470 33 1 0 0.788519 12.504031 3.463091 34 1 0 0.848975 7.941035 5.352922 35 1 0 -2.242247 8.957259 4.125853 36 1 0 -2.739485 7.104890 8.980154 37 1 0 -0.985566 6.851425 10.484969 38 1 0 0.697402 5.831438 11.965107 39 1 0 3.163147 4.933086 8.548619 40 1 0 1.454038 5.936073 7.061420 41 1 0 1.973112 8.705239 2.482061 42 1 0 0.544980 10.954415 -0.884947 43 1 0 -1.528243 11.547341 0.425288 44 1 0 -0.975351 11.056831 4.874949 45 1 0 -0.275459 10.079373 6.178278 46 1 0 -0.498769 6.482912 3.651687 47 1 0 -2.274095 6.495429 3.601926 48 1 0 -1.346548 7.413049 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893701 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621610 4.241520 4.796238 0.000000 5 N 5.414555 3.856534 5.490901 2.828658 0.000000 6 N 5.919705 5.157813 6.042335 3.047504 1.349156 7 N 7.604420 5.265453 5.337840 4.418644 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352931 9 N 9.344760 12.619559 13.021913 8.917800 10.076307 10 C 7.199893 5.798035 5.910351 3.991496 2.080886 11 C 6.558502 3.963116 5.038443 3.755485 1.344683 12 C 4.052303 3.005568 5.794574 2.422961 1.442510 13 C 4.016602 2.878394 4.880015 1.405139 2.474953 14 C 2.854047 2.985708 5.900327 2.441730 3.831674 15 C 3.744885 3.802752 5.648785 2.947188 5.025300 16 C 1.735204 4.200380 7.172680 2.922229 4.251204 17 C 1.714895 6.302776 9.520072 4.939669 5.875720 18 C 2.541704 6.310710 8.753977 4.025336 5.294816 19 C 8.183995 11.505321 12.133053 7.885009 9.079587 20 C 3.979910 7.584071 9.423500 4.682784 5.989993 21 C 4.700393 8.668146 10.762206 5.995305 6.961761 22 C 6.075005 9.888577 11.538847 6.873697 7.864407 23 C 6.759512 10.151967 11.111026 6.675651 7.918079 24 C 6.290283 9.249944 9.820007 5.528707 7.079083 25 C 4.972986 7.936214 8.906013 4.399571 6.067775 26 C 5.254925 2.375896 3.627928 2.357818 2.957471 27 C 6.423561 3.626350 2.351210 2.647476 3.572288 28 C 7.602562 4.082040 1.346480 4.033906 4.571038 29 C 7.848728 3.620304 2.356024 4.946770 5.044697 30 C 6.926961 2.346885 3.614200 4.797123 4.627076 31 C 5.594283 1.355584 4.073177 3.684670 3.620959 32 H 7.995270 6.872215 6.520292 4.708737 3.122896 33 H 6.727683 3.342513 4.857869 4.248767 2.133473 34 H 4.075997 4.769018 5.747060 0.978935 3.239003 35 H 2.859139 2.265269 6.244622 3.361279 4.105007 36 H 2.450968 7.214960 10.599814 6.001002 6.794066 37 H 4.426847 8.678258 11.294524 6.499042 7.204650 38 H 6.776532 10.749972 12.579421 7.892432 8.703894 39 H 7.115613 9.692787 9.656673 5.724404 7.419452 40 H 4.911226 7.321549 7.913948 3.566902 5.595401 41 H 6.561538 4.514795 2.592937 2.248800 3.694724 42 H 8.887550 4.508484 2.599922 5.991654 6.007344 43 H 7.369016 2.559814 4.514188 5.767159 5.363692 44 H 4.107635 2.313170 6.129204 3.365008 2.072306 45 H 3.473236 3.845171 6.735418 2.717107 2.046701 46 H 4.221823 4.646447 5.538030 2.604615 5.144910 47 H 3.518584 4.379053 6.626820 3.933537 5.938517 48 H 4.646182 3.474806 4.927622 3.338422 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431052 6.391818 0.000000 9 N 9.085159 11.164536 7.616793 0.000000 10 C 1.321610 1.358164 5.711704 9.852685 0.000000 11 C 2.203357 1.322123 5.622932 11.242248 2.086688 12 C 2.430739 3.595059 3.343922 9.959352 3.466979 13 C 3.268104 4.342755 2.936114 9.932268 4.233656 14 C 4.599728 5.839200 2.466886 10.018993 5.691441 15 C 5.704695 6.833712 3.156091 10.326836 6.707644 16 C 4.712095 6.398677 1.304333 8.879887 5.969635 17 C 5.998749 8.002767 2.305024 7.760158 7.319203 18 C 5.209797 7.322970 1.376178 6.856056 6.514278 19 C 8.155813 10.294421 6.471120 1.163372 9.010106 20 C 5.577829 7.807472 2.454856 5.389419 6.800968 21 C 6.465008 8.721706 3.724418 4.831549 7.651669 22 C 7.178000 9.432649 4.867730 3.509080 8.254503 23 C 7.109544 9.314035 5.075015 2.592271 8.085190 24 C 6.310938 8.461246 4.238823 3.509214 7.280978 25 C 5.494715 7.669283 2.858277 4.832110 6.598649 26 C 3.955459 4.229448 4.394130 11.252565 4.539598 27 C 4.283722 4.257606 5.156638 11.401317 4.590551 28 C 5.347325 4.780143 6.511547 12.710146 5.399590 29 C 6.047915 5.251586 7.185710 13.808742 6.091076 30 C 5.820416 5.224352 6.662943 13.694753 6.051952 31 C 4.844075 4.732865 5.331291 12.482493 5.326506 32 H 2.100660 2.150703 6.337828 9.554335 1.081679 33 H 3.230893 2.150493 6.104622 12.184575 3.146808 34 H 3.245673 4.995468 1.870687 8.083820 4.361183 35 H 5.084544 6.084250 3.317759 10.924785 6.118692 36 H 6.862816 8.894409 3.349041 7.722185 8.172619 37 H 6.827069 9.044401 4.066041 5.637506 8.043314 38 H 7.998354 10.238872 5.828088 3.490270 9.046022 39 H 6.583370 8.611436 4.881050 3.490887 7.425984 40 H 5.112995 7.166256 2.511536 5.648130 6.184468 41 H 4.070498 4.330618 4.901802 10.585478 4.386834 42 H 6.984907 5.956877 8.262009 14.806539 6.898217 43 H 6.625576 5.913554 7.425714 14.613678 6.835784 44 H 3.262950 3.967108 4.052268 10.891603 4.125073 45 H 2.528185 4.201303 2.746056 9.134577 3.763263 46 H 5.591814 6.854570 2.958823 9.579587 6.576971 47 H 6.618228 7.837111 3.472619 10.541169 7.685546 48 H 6.028579 6.809863 4.157299 11.270436 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953195 2.505703 1.501892 2.481010 17 C 7.163177 4.732697 4.781181 3.914677 4.691754 18 C 6.620818 4.331969 4.226436 3.661896 4.345058 19 C 10.283950 8.883729 8.850380 8.888763 9.227554 20 C 7.323159 5.299769 5.225423 4.916012 5.463374 21 C 8.297295 6.323691 6.461964 6.129582 6.763480 22 C 9.169037 7.399761 7.522643 7.323794 7.871661 23 C 9.172330 7.598254 7.554882 7.514454 7.902483 24 C 8.301211 6.773190 6.532765 6.569447 6.830681 25 C 7.334553 5.583050 5.284164 5.209678 5.523109 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558678 3.558897 2.529422 3.631764 3.688051 28 C 4.185990 4.691687 3.804271 4.784156 4.697499 29 C 4.493379 5.048922 4.347064 5.135737 5.137934 30 C 4.198645 4.366754 3.844404 4.425712 4.665962 31 C 3.550106 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596356 7.553062 33 H 1.080664 2.847369 3.527439 4.801007 5.821618 34 H 4.367851 2.664209 1.921353 2.471335 3.047982 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081395 5.685943 5.839989 4.953253 5.697591 37 H 8.536304 6.468896 6.753557 6.299202 7.052297 38 H 10.000300 8.254359 8.482522 8.257726 8.857436 39 H 8.558338 7.242881 6.880274 7.044925 7.164079 40 H 6.801333 5.117944 4.578780 4.582145 4.735596 41 H 3.866230 3.802877 2.723067 3.875151 3.838121 42 H 5.317318 6.094078 5.431388 6.189477 6.109230 43 H 4.861309 5.049462 4.694528 5.099566 5.379332 44 H 2.727156 1.090495 2.193534 2.810509 4.225312 45 H 3.309752 1.091109 2.181672 2.753609 4.188534 46 H 5.989651 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590448 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032129 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942894 3.760036 2.451131 2.424764 25 C 4.148633 3.760447 2.481928 3.717060 1.403020 26 C 3.850538 6.217346 5.715417 10.201495 6.704822 27 C 4.868683 7.214052 6.515480 10.418053 7.307861 28 C 6.128997 8.515350 7.874786 11.749999 8.692423 29 C 6.577152 8.977097 8.523772 12.808450 9.494577 30 C 5.864867 8.202108 7.933817 12.641160 9.044729 31 C 4.514113 6.830387 6.574634 11.406108 7.713062 32 H 6.760685 7.930242 7.035220 8.807479 7.110782 33 H 5.676587 7.563471 7.156860 11.195691 8.010058 34 H 2.411572 4.130461 3.107314 7.020439 3.705658 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942312 37 H 4.824470 2.746867 2.727993 4.584371 2.163249 38 H 6.862315 5.077542 4.648186 2.673236 3.408985 39 H 6.175243 5.882381 4.631240 2.673440 3.409785 40 H 3.767090 4.026923 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645630 6.838939 42 H 7.644929 10.048612 9.603721 13.823508 10.567166 43 H 6.510230 8.766091 8.639192 13.541787 9.826111 44 H 3.358535 5.079293 4.952739 9.799786 6.063227 45 H 2.559666 3.873047 3.486729 8.044837 4.416087 46 H 2.756277 4.797543 4.168461 8.517318 5.049752 47 H 2.702844 4.532569 4.420773 9.432600 5.596545 48 H 3.435154 5.726784 5.396694 10.188773 6.502489 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967750 8.999347 8.948746 7.848956 6.649169 27 C 8.626407 9.519895 9.267740 8.056532 6.988400 28 C 10.012703 10.904169 10.626536 9.394509 8.353504 29 C 10.779929 11.772538 11.621582 10.443300 9.318887 30 C 10.267460 11.363464 11.376515 10.290897 9.073318 31 C 8.911963 10.034642 10.110561 9.076339 7.823794 32 H 7.870856 8.303504 8.027309 7.276935 6.788547 33 H 9.013798 9.972185 10.032689 9.142596 8.093497 34 H 5.029106 5.919978 5.767523 4.660873 3.470318 35 H 6.798026 8.064150 8.383623 7.524477 6.151319 36 H 2.940067 4.261571 5.278892 5.290525 4.290613 37 H 1.085425 2.135493 3.390970 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159207 1.085231 2.150504 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173509 8.950660 8.566805 7.304551 6.340157 42 H 11.858478 12.838615 12.658133 11.460028 10.359183 43 H 11.003503 12.152390 12.248222 11.207626 9.956466 44 H 7.008757 8.164218 8.485011 7.726933 6.498107 45 H 5.334773 6.432235 6.740329 6.042866 4.862316 46 H 6.414287 7.393182 7.255109 6.088654 4.861357 47 H 6.810869 7.960171 8.092003 7.109720 5.797910 48 H 7.817830 8.910147 8.888490 7.763994 6.487880 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505317 5.409707 6.183883 6.968703 7.043648 33 H 3.030662 3.512074 3.879361 3.860342 3.416329 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062525 4.102167 36 H 7.271772 8.289727 9.586770 10.019100 9.199820 37 H 8.272255 9.072978 10.446397 11.099571 10.462140 38 H 9.974962 10.538940 11.924216 12.763884 12.310520 39 H 8.074752 8.095908 9.377906 10.519149 10.509587 40 H 5.839973 6.066719 7.409634 8.421526 8.264761 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961397 4.031805 45 H 3.453183 4.464926 5.683818 6.108720 5.414064 46 H 3.329987 3.685401 4.785854 5.490958 5.257440 47 H 4.009112 4.748893 5.679456 6.002246 5.433259 48 H 2.665062 3.207688 3.966855 4.283290 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360998 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989130 4.939236 0.000000 35 H 2.822374 7.099865 4.712153 3.477652 0.000000 36 H 7.829592 8.735614 8.487374 5.170396 5.219459 37 H 9.082713 8.330923 9.187280 5.557940 6.815581 38 H 10.966888 9.052494 10.808149 6.942216 8.936789 39 H 9.373931 7.330148 9.424471 4.961414 8.060590 40 H 7.073574 6.440848 7.518574 2.702764 5.604252 41 H 3.371261 5.056072 4.098353 3.176403 4.531536 42 H 3.392062 7.725356 4.622343 6.934255 6.071687 43 H 2.137792 7.847875 3.938387 6.552723 4.573020 44 H 2.798014 5.163448 2.683090 3.642088 2.564054 45 H 4.096692 4.614387 3.792526 2.553048 3.056116 46 H 4.259935 7.311403 6.160077 2.614715 3.063811 47 H 4.433113 8.530626 6.745530 3.861260 2.517165 48 H 3.079326 7.764581 5.621799 3.716567 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324854 0.000000 38 H 4.726925 2.462430 0.000000 39 H 6.304286 4.964000 4.308053 0.000000 40 H 4.757448 4.302352 4.962821 2.477660 0.000000 41 H 8.185041 8.731377 9.990713 7.242131 5.376639 42 H 11.087235 12.184092 13.834451 11.493623 9.442187 43 H 9.715360 11.115004 13.068759 11.478067 9.187958 44 H 5.965125 7.011267 8.965109 8.253682 6.074927 45 H 4.771738 5.428766 7.244226 6.627730 4.575810 46 H 5.813796 6.860505 8.424263 6.308054 3.967212 47 H 5.432621 7.011657 8.900196 7.514938 5.116635 48 H 6.732040 8.111481 9.907127 8.017522 5.634195 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958045 4.510629 0.000000 45 H 4.539420 7.164354 6.068055 1.773115 0.000000 46 H 3.523770 6.454827 6.092446 4.758596 4.400916 47 H 4.916923 6.925444 6.014078 4.910572 4.845286 48 H 3.563210 5.188128 4.585724 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737404 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431439985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887353682 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000010 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3570 1028. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3618 723. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000348 -0.000002974 -0.000001836 2 9 -0.000000548 -0.000001606 -0.000000993 3 9 0.000002134 0.000002574 0.000001276 4 8 0.000000627 0.000000857 0.000000422 5 7 -0.000002047 0.000000633 0.000000879 6 7 -0.000002351 0.000001488 0.000001180 7 7 -0.000002687 0.000002227 0.000001770 8 7 0.000000371 -0.000000928 -0.000000613 9 7 0.000000172 0.000002037 0.000001300 10 6 -0.000002752 0.000002285 0.000001999 11 6 -0.000002533 0.000000985 0.000001177 12 6 -0.000001308 -0.000000310 -0.000000012 13 6 0.000000036 -0.000000155 -0.000000141 14 6 0.000000781 -0.000001244 -0.000001007 15 6 0.000002259 -0.000001206 -0.000001131 16 6 0.000000479 -0.000001742 -0.000001006 17 6 -0.000000289 -0.000002581 -0.000001588 18 6 0.000000085 -0.000001321 -0.000000908 19 6 0.000000049 0.000001517 0.000000837 20 6 0.000000023 -0.000000607 -0.000000482 21 6 -0.000000683 -0.000001048 -0.000000550 22 6 -0.000000658 -0.000000339 -0.000000091 23 6 0.000000165 0.000000722 0.000000474 24 6 0.000000806 0.000001140 0.000000631 25 6 0.000000752 0.000000476 0.000000157 26 6 0.000000555 0.000000125 0.000000004 27 6 0.000001151 0.000001207 0.000000611 28 6 0.000001409 0.000001580 0.000000717 29 6 0.000001129 0.000000790 0.000000332 30 6 0.000000427 -0.000000273 -0.000000207 31 6 0.000000172 -0.000000543 -0.000000458 32 1 -0.000002982 0.000003074 0.000002446 33 1 -0.000002317 0.000000706 0.000000788 34 1 0.000000576 0.000000448 0.000000174 35 1 0.000000347 -0.000002022 -0.000001318 36 1 -0.000000721 -0.000003104 -0.000001869 37 1 -0.000001291 -0.000001866 -0.000000942 38 1 -0.000001223 -0.000000629 -0.000000187 39 1 0.000001399 0.000001996 0.000001022 40 1 0.000001356 0.000000736 0.000000265 41 1 0.000001458 0.000001815 0.000000916 42 1 0.000001354 0.000001081 0.000000464 43 1 0.000000143 -0.000000873 -0.000000571 44 1 -0.000001852 -0.000001084 -0.000000294 45 1 -0.000001691 -0.000000633 -0.000000149 46 1 0.000002728 -0.000000452 -0.000000737 47 1 0.000002737 -0.000001959 -0.000001693 48 1 0.000002598 -0.000000998 -0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003104 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 0.000000042 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= -4.14D-11 DEPred=-8.92D-12 R= 4.64D+00 Trust test= 4.64D+00 RLast= 5.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-3.21026968D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278084D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 -0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00000 -0.00000 2.59040 D16 0.54158 -0.00000 0.00000 -0.00000 -0.00000 0.54157 D17 1.48100 0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00608 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07742 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32950 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02835 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85476 0.00000 0.00000 0.00002 0.00002 2.85478 D74 -0.28469 0.00000 0.00000 0.00002 0.00002 -0.28466 D75 -0.29986 0.00000 0.00000 0.00003 0.00003 -0.29983 D76 2.84388 0.00000 0.00000 0.00003 0.00003 2.84390 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.019298D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995284 7.984994 6.707001 2 9 0 -2.013257 10.796956 2.824106 3 9 0 2.465004 9.474909 0.055339 4 8 0 1.049349 8.394186 4.508635 5 7 0 1.082629 11.161257 5.094714 6 7 0 2.109827 10.877148 5.921980 7 7 0 2.698295 12.493217 4.451689 8 7 0 -0.529510 7.361453 6.476906 9 7 0 3.814723 4.262539 11.911969 10 6 0 3.050882 11.702720 5.498306 11 6 0 1.451407 12.117203 4.223884 12 6 0 -0.144338 10.404385 5.144986 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387560 8.322385 4.373126 15 6 0 -1.376795 7.100106 3.447923 16 6 0 -1.519751 7.874607 5.800606 17 6 0 -2.201346 7.297037 8.062449 18 6 0 -0.888213 7.035640 7.764944 19 6 0 3.015739 4.734964 11.210633 20 6 0 0.111599 6.450096 8.664308 21 6 0 -0.089918 6.416682 10.052584 22 6 0 0.857136 5.851884 10.892020 23 6 0 2.034204 5.314804 10.349165 24 6 0 2.251425 5.349820 8.964343 25 6 0 1.294777 5.913934 8.134132 26 6 0 0.063573 9.644276 2.769433 27 6 0 1.204420 9.322827 2.034225 28 6 0 1.351657 9.799484 0.739532 29 6 0 0.395582 10.598720 0.128777 30 6 0 -0.747997 10.925732 0.851695 31 6 0 -0.893004 10.448035 2.145213 32 1 0 4.024827 11.739399 5.967471 33 1 0 0.788539 12.504021 3.463087 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957265 4.125857 36 1 0 -2.739491 7.104879 8.980150 37 1 0 -0.985597 6.851368 10.484965 38 1 0 0.697375 5.831392 11.965103 39 1 0 3.163180 4.933154 8.548629 40 1 0 1.454067 5.936131 7.061427 41 1 0 1.973104 8.705233 2.482056 42 1 0 0.544974 10.954414 -0.884949 43 1 0 -1.528244 11.547348 0.425290 44 1 0 -0.975345 11.056834 4.874954 45 1 0 -0.275454 10.079371 6.178278 46 1 0 -0.498779 6.482916 3.651681 47 1 0 -2.274105 6.495435 3.601928 48 1 0 -1.346561 7.413055 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893709 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621613 4.241521 4.796236 0.000000 5 N 5.414564 3.856538 5.490904 2.828654 0.000000 6 N 5.919711 5.157817 6.042342 3.047501 1.349156 7 N 7.604430 5.265458 5.337837 4.418633 2.190427 8 N 2.553779 5.229449 7.393939 2.726431 4.352926 9 N 9.344761 12.619557 13.021913 8.917801 10.076290 10 C 7.199900 5.798039 5.910354 3.991489 2.080886 11 C 6.558513 3.963121 5.038438 3.755475 1.344683 12 C 4.052312 3.005571 5.794575 2.422959 1.442509 13 C 4.016606 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744879 3.802753 5.648782 2.947189 5.025300 16 C 1.735205 4.200384 7.172680 2.922229 4.251204 17 C 1.714895 6.302782 9.520072 4.939672 5.875726 18 C 2.541705 6.310714 8.753977 4.025338 5.294815 19 C 8.183996 11.505320 12.133052 7.885009 9.079572 20 C 3.979910 7.584073 9.423500 4.682785 5.989987 21 C 4.700392 8.668156 10.762216 5.995317 6.961777 22 C 6.075004 9.888586 11.538856 6.873707 7.864417 23 C 6.759513 10.151968 11.111026 6.675652 7.918066 24 C 6.290285 9.249936 9.819996 5.528697 7.079048 25 C 4.972988 7.936206 8.906002 4.399558 6.067740 26 C 5.254928 2.375896 3.627928 2.357817 2.957472 27 C 6.423562 3.626350 2.351210 2.647475 3.572290 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848730 3.620304 2.356024 4.946770 5.044701 30 C 6.926965 2.346885 3.614200 4.797122 4.627080 31 C 5.594288 1.355584 4.073177 3.684670 3.620963 32 H 7.995275 6.872220 6.520296 4.708729 3.122896 33 H 6.727696 3.342518 4.857859 4.248757 2.133473 34 H 4.076000 4.769019 5.747059 0.978935 3.238997 35 H 2.859139 2.265272 6.244623 3.361279 4.105007 36 H 2.450967 7.214965 10.599814 6.001005 6.794072 37 H 4.426845 8.678278 11.294543 6.499062 7.204686 38 H 6.776531 10.749985 12.579436 7.892447 8.703915 39 H 7.115616 9.692772 9.656653 5.724384 7.419399 40 H 4.911231 7.321534 7.913925 3.566873 5.595344 41 H 6.561538 4.514795 2.592937 2.248799 3.694724 42 H 8.887553 4.508484 2.599922 5.991654 6.007348 43 H 7.369021 2.559813 4.514188 5.767159 5.363697 44 H 4.107646 2.313175 6.129207 3.365007 2.072307 45 H 3.473246 3.845174 6.735419 2.717105 2.046700 46 H 4.221819 4.646447 5.538024 2.604615 5.144908 47 H 3.518574 4.379056 6.626818 3.933538 5.938516 48 H 4.646177 3.474806 4.927621 3.338425 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431044 6.391809 0.000000 9 N 9.085136 11.164509 7.616794 0.000000 10 C 1.321610 1.358164 5.711695 9.852655 0.000000 11 C 2.203357 1.322124 5.622926 11.242227 2.086688 12 C 2.430738 3.595059 3.343920 9.959342 3.466979 13 C 3.268104 4.342751 2.936114 9.932267 4.233654 14 C 4.599727 5.839198 2.466887 10.018995 5.691438 15 C 5.704694 6.833707 3.156094 10.326845 6.707641 16 C 4.712093 6.398675 1.304333 8.879888 5.969633 17 C 5.998752 8.002772 2.305024 7.760159 7.319206 18 C 5.209793 7.322967 1.376178 6.856057 6.514273 19 C 8.155792 10.294395 6.471121 1.163372 9.010079 20 C 5.577819 7.807462 2.454856 5.389419 6.800956 21 C 6.465023 8.721722 3.724421 4.831549 7.651684 22 C 7.178009 9.432657 4.867732 3.509080 8.254510 23 C 7.109526 9.314013 5.075016 2.592271 8.085167 24 C 6.310894 8.461197 4.238822 3.509214 7.280926 25 C 5.494671 7.669238 2.858274 4.832110 6.598600 26 C 3.955463 4.229446 4.394131 11.252564 4.539599 27 C 4.283727 4.257601 5.156638 11.401317 4.590553 28 C 5.347331 4.780141 6.511547 12.710146 5.399593 29 C 6.047921 5.251588 7.185710 13.808741 6.091082 30 C 5.820421 5.224356 6.662943 13.694752 6.051957 31 C 4.844079 4.732867 5.331292 12.482491 5.326510 32 H 2.100660 2.150703 6.337817 9.554300 1.081679 33 H 3.230893 2.150493 6.104618 12.184557 3.146808 34 H 3.245666 4.995455 1.870688 8.083820 4.361172 35 H 5.084543 6.084251 3.317759 10.924785 6.118691 36 H 6.862820 8.894417 3.349041 7.722188 8.172624 37 H 6.827107 9.044442 4.066047 5.637504 8.043353 38 H 7.998376 10.238896 5.828091 3.490270 9.046046 39 H 6.583304 8.611363 4.881048 3.490887 7.425907 40 H 5.112926 7.166185 2.511531 5.648129 6.184393 41 H 4.070502 4.330610 4.901800 10.585479 4.386833 42 H 6.984914 5.956880 8.262009 14.806539 6.898224 43 H 6.625581 5.913560 7.425715 14.613677 6.835790 44 H 3.262949 3.967112 4.052266 10.891593 4.125074 45 H 2.528182 4.201303 2.746052 9.134566 3.763261 46 H 5.591812 6.854561 2.958828 9.579600 6.576965 47 H 6.618226 7.837107 3.472621 10.541179 7.685542 48 H 6.028581 6.809860 4.157302 11.270446 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325130 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811377 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953196 2.505704 1.501892 2.481009 17 C 7.163183 4.732704 4.781184 3.914677 4.691750 18 C 6.620816 4.331970 4.226437 3.661897 4.345059 19 C 10.283931 8.883720 8.850379 8.888764 9.227563 20 C 7.323151 5.299766 5.225424 4.916013 5.463378 21 C 8.297311 6.323705 6.461975 6.129586 6.763481 22 C 9.169046 7.399770 7.522652 7.323798 7.871663 23 C 9.172314 7.598247 7.554881 7.514456 7.902490 24 C 8.301172 6.773167 6.532754 6.569447 6.830693 25 C 7.334515 5.583027 5.284152 5.209677 5.523120 26 C 3.186987 2.502848 1.520204 2.534762 3.001301 27 C 3.558672 3.558898 2.529422 3.631763 3.688049 28 C 4.185987 4.691688 3.804271 4.784155 4.697497 29 C 4.493379 5.048924 4.347065 5.135737 5.137933 30 C 4.198648 4.366756 3.844404 4.425713 4.665962 31 C 3.550107 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596353 7.553058 33 H 1.080664 2.847370 3.527434 4.801006 5.821614 34 H 4.367841 2.664206 1.921353 2.471336 3.047985 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081403 5.685950 5.839992 4.953252 5.697587 37 H 8.536342 6.468926 6.753577 6.299209 7.052295 38 H 10.000323 8.254377 8.482536 8.257731 8.857436 39 H 8.558279 7.242846 6.880256 7.044923 7.164094 40 H 6.801273 5.117904 4.578756 4.582141 4.735613 41 H 3.866222 3.802878 2.723067 3.875150 3.838119 42 H 5.317319 6.094080 5.431388 6.189477 6.109229 43 H 4.861314 5.049465 4.694528 5.099568 5.379332 44 H 2.727160 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989644 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760450 2.481929 3.717060 1.403020 26 C 3.850539 6.217348 5.715419 10.201494 6.704822 27 C 4.868683 7.214053 6.515480 10.418053 7.307861 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977099 8.523773 12.808449 9.494578 30 C 5.864869 8.202112 7.933819 12.641159 9.044730 31 C 4.514116 6.830391 6.574636 11.406108 7.713063 32 H 6.760681 7.930243 7.035213 8.807447 7.110767 33 H 5.676589 7.563480 7.156861 11.195674 8.010053 34 H 2.411573 4.130464 3.107317 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611673 2.942314 37 H 4.824474 2.746861 2.727994 4.584371 2.163250 38 H 6.862317 5.077539 4.648187 2.673236 3.408985 39 H 6.175242 5.882384 4.631241 2.673440 3.409786 40 H 3.767088 4.026929 2.681443 4.593204 2.153046 41 H 4.889044 7.109841 6.235671 9.645630 6.838939 42 H 7.644930 10.048614 9.603722 13.823507 10.567167 43 H 6.510232 8.766095 8.639194 13.541786 9.826112 44 H 3.358538 5.079300 4.952740 9.799776 6.063224 45 H 2.559667 3.873054 3.486729 8.044826 4.416083 46 H 2.756278 4.797541 4.168465 8.517331 5.049759 47 H 2.702842 4.532562 4.420772 9.432609 5.596547 48 H 3.435154 5.726781 5.396695 10.188783 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967761 8.999355 8.948746 7.848946 6.649158 27 C 8.626417 9.519904 9.267740 8.056522 6.988389 28 C 10.012714 10.904178 10.626536 9.394499 8.353493 29 C 10.779939 11.772547 11.621582 10.443291 9.318877 30 C 10.267471 11.363472 11.376515 10.290888 9.073308 31 C 8.911974 10.034651 10.110561 9.076330 7.823785 32 H 7.870870 8.303510 8.027281 7.276876 6.788493 33 H 9.013814 9.972195 10.032676 9.142562 8.093465 34 H 5.029117 5.919987 5.767524 4.660863 3.470306 35 H 6.798028 8.064152 8.383623 7.524475 6.151316 36 H 2.940063 4.261568 5.278895 5.290531 4.290619 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173520 8.950669 8.566805 7.304540 6.340145 42 H 11.858488 12.838624 12.658133 11.460018 10.359173 43 H 11.003514 12.152398 12.248222 11.207617 9.956457 44 H 7.008769 8.164225 8.485003 7.726911 6.498085 45 H 5.334787 6.432244 6.740320 6.042841 4.862288 46 H 6.414290 7.393187 7.255121 6.088670 4.861373 47 H 6.810863 7.960168 8.092010 7.109737 5.797926 48 H 7.817832 8.910151 8.888498 7.764006 6.487890 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409708 6.183887 6.968709 7.043654 33 H 3.030656 3.512065 3.879353 3.860338 3.416329 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062527 4.102169 36 H 7.271775 8.289728 9.586771 10.019102 9.199823 37 H 8.272274 9.072997 10.446416 11.099591 10.462159 38 H 9.974976 10.538954 11.924231 12.763899 12.310534 39 H 8.074734 8.095889 9.377887 10.519131 10.509571 40 H 5.839951 6.066696 7.409612 8.421506 8.264743 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978429 4.908929 4.961401 4.031809 45 H 3.453184 4.464926 5.683818 6.108721 5.414066 46 H 3.329985 3.685396 4.785849 5.490954 5.257437 47 H 4.009112 4.748892 5.679454 6.002246 5.433260 48 H 2.665062 3.207688 3.966854 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989118 4.939227 0.000000 35 H 2.822376 7.099864 4.712156 3.477652 0.000000 36 H 7.829595 8.735617 8.487385 5.170399 5.219458 37 H 9.082733 8.330963 9.187317 5.557959 6.815587 38 H 10.966902 9.052518 10.808171 6.942230 8.936792 39 H 9.373914 7.330060 9.424419 4.961397 8.060586 40 H 7.073556 6.440767 7.518521 2.702735 5.604247 41 H 3.371261 5.056071 4.098342 3.176402 4.531535 42 H 3.392062 7.725364 4.622340 6.934254 6.071689 43 H 2.137792 7.847882 3.938390 6.552724 4.573022 44 H 2.798018 5.163449 2.683095 3.642086 2.564056 45 H 4.096694 4.614385 3.792528 2.553044 3.056115 46 H 4.259933 7.311396 6.160070 2.614719 3.063811 47 H 4.433114 8.530622 6.745529 3.861262 2.517166 48 H 3.079326 7.764581 5.621796 3.716571 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324839 0.000000 38 H 4.726919 2.462429 0.000000 39 H 6.304293 4.963999 4.308053 0.000000 40 H 4.757457 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731396 9.990727 7.242110 5.376613 42 H 11.087236 12.184112 13.834466 11.493605 9.442167 43 H 9.715363 11.115023 13.068773 11.478051 9.187941 44 H 5.965132 7.011296 8.965124 8.253649 6.074892 45 H 4.771746 5.428798 7.244243 6.627692 4.575766 46 H 5.813794 6.860504 8.424266 6.308074 3.967235 47 H 5.432613 7.011643 8.900188 7.514961 5.116662 48 H 6.732036 8.111480 9.907129 8.017536 5.634210 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510633 0.000000 45 H 4.539419 7.164355 6.068057 1.773115 0.000000 46 H 3.523765 6.454823 6.092444 4.758597 4.400915 47 H 4.916920 6.925444 6.014080 4.910574 4.845285 48 H 3.563211 5.188127 4.585723 4.419879 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8433083382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888997092 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000010 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2392. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3185 2683. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2392. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2433 579. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000084 -0.000003059 -0.000001910 2 9 -0.000000483 -0.000001648 -0.000000896 3 9 0.000002088 0.000002597 0.000001294 4 8 0.000000624 0.000000634 0.000000319 5 7 -0.000002051 0.000000751 0.000000696 6 7 -0.000002178 0.000001415 0.000001390 7 7 -0.000002974 0.000002108 0.000001908 8 7 0.000000511 -0.000000829 -0.000000668 9 7 0.000000163 0.000002042 0.000001280 10 6 -0.000002714 0.000002327 0.000001852 11 6 -0.000002285 0.000001245 0.000001055 12 6 -0.000001545 -0.000000409 0.000000027 13 6 0.000000211 -0.000000197 -0.000000130 14 6 0.000000742 -0.000001379 -0.000000914 15 6 0.000002341 -0.000001142 -0.000001124 16 6 0.000000270 -0.000001527 -0.000001178 17 6 -0.000000442 -0.000002482 -0.000001499 18 6 -0.000000041 -0.000001417 -0.000000845 19 6 -0.000000002 0.000001540 0.000000805 20 6 0.000000056 -0.000000686 -0.000000353 21 6 -0.000000673 -0.000000994 -0.000000470 22 6 -0.000000533 -0.000000371 -0.000000142 23 6 0.000000092 0.000000749 0.000000501 24 6 0.000000813 0.000001122 0.000000676 25 6 0.000000846 0.000000384 0.000000144 26 6 0.000000442 0.000000173 0.000000021 27 6 0.000001186 0.000001251 0.000000558 28 6 0.000001506 0.000001502 0.000000746 29 6 0.000001094 0.000000829 0.000000324 30 6 0.000000454 -0.000000264 -0.000000277 31 6 0.000000130 -0.000000609 -0.000000326 32 1 -0.000003048 0.000003078 0.000002457 33 1 -0.000002315 0.000000643 0.000000833 34 1 0.000000534 0.000000458 0.000000214 35 1 0.000000355 -0.000001995 -0.000001343 36 1 -0.000000665 -0.000003141 -0.000001853 37 1 -0.000001296 -0.000001809 -0.000000961 38 1 -0.000001223 -0.000000594 -0.000000210 39 1 0.000001365 0.000001962 0.000001007 40 1 0.000001323 0.000000719 0.000000199 41 1 0.000001450 0.000001828 0.000000906 42 1 0.000001355 0.000001083 0.000000456 43 1 0.000000138 -0.000000872 -0.000000581 44 1 -0.000001837 -0.000000986 -0.000000398 45 1 -0.000001738 -0.000000614 -0.000000072 46 1 0.000002708 -0.000000455 -0.000000744 47 1 0.000002731 -0.000001962 -0.000001702 48 1 0.000002602 -0.000001000 -0.000001072 ------------------------------------------------------------------- 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 0.000000187 RMS 0.000000044 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= 3.27D-11 DEPred=-9.02D-12 R=-3.63D+00 Trust test=-3.63D+00 RLast= 5.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-3.44790741D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278074D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59041 D16 0.54157 0.00000 0.00000 0.00001 0.00001 0.54158 D17 1.48099 0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94595 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00608 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07742 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32950 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02835 D73 2.85478 -0.00000 0.00000 -0.00003 -0.00003 2.85476 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28469 D75 -0.29983 -0.00000 0.00000 -0.00003 -0.00003 -0.29986 D76 2.84390 -0.00000 0.00000 -0.00003 -0.00003 2.84388 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.652885D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995279 7.985001 6.707003 2 9 0 -2.013258 10.796947 2.824103 3 9 0 2.465014 9.474918 0.055345 4 8 0 1.049352 8.394187 4.508638 5 7 0 1.082621 11.161265 5.094713 6 7 0 2.109821 10.877160 5.921978 7 7 0 2.698276 12.493239 4.451693 8 7 0 -0.529508 7.361450 6.476905 9 7 0 3.814716 4.262517 11.911963 10 6 0 3.050870 11.702741 5.498307 11 6 0 1.451391 12.117216 4.223886 12 6 0 -0.144343 10.404385 5.144985 13 6 0 -0.083827 9.167761 4.205480 14 6 0 -1.387557 8.322380 4.373125 15 6 0 -1.376785 7.100101 3.447924 16 6 0 -1.519748 7.874606 5.800606 17 6 0 -2.201342 7.297046 8.062453 18 6 0 -0.888210 7.035643 7.764945 19 6 0 3.015734 4.734947 11.210628 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089900 6.416712 10.052587 22 6 0 0.857151 5.851909 10.892021 23 6 0 2.034201 5.314792 10.349161 24 6 0 2.251405 5.349777 8.964336 25 6 0 1.294760 5.913898 8.134127 26 6 0 0.063577 9.644274 2.769434 27 6 0 1.204427 9.322830 2.034228 28 6 0 1.351665 9.799488 0.739536 29 6 0 0.395588 10.598720 0.128779 30 6 0 -0.747994 10.925727 0.851694 31 6 0 -0.893003 10.448030 2.145212 32 1 0 4.024814 11.739427 5.967472 33 1 0 0.788519 12.504031 3.463091 34 1 0 0.848975 7.941035 5.352922 35 1 0 -2.242247 8.957258 4.125853 36 1 0 -2.739484 7.104891 8.980154 37 1 0 -0.985565 6.851427 10.484969 38 1 0 0.697404 5.831440 11.965107 39 1 0 3.163146 4.933084 8.548619 40 1 0 1.454037 5.936071 7.061419 41 1 0 1.973112 8.705240 2.482061 42 1 0 0.544980 10.954415 -0.884947 43 1 0 -1.528243 11.547340 0.425288 44 1 0 -0.975351 11.056831 4.874949 45 1 0 -0.275459 10.079374 6.178278 46 1 0 -0.498769 6.482912 3.651687 47 1 0 -2.274095 6.495428 3.601926 48 1 0 -1.346547 7.413048 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893701 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621610 4.241520 4.796238 0.000000 5 N 5.414554 3.856535 5.490901 2.828658 0.000000 6 N 5.919704 5.157814 6.042336 3.047504 1.349156 7 N 7.604419 5.265454 5.337841 4.418644 2.190427 8 N 2.553779 5.229447 7.393939 2.726430 4.352931 9 N 9.344760 12.619558 13.021912 8.917800 10.076307 10 C 7.199892 5.798035 5.910351 3.991496 2.080886 11 C 6.558501 3.963117 5.038443 3.755485 1.344683 12 C 4.052302 3.005568 5.794574 2.422961 1.442510 13 C 4.016602 2.878394 4.880015 1.405139 2.474953 14 C 2.854047 2.985707 5.900328 2.441730 3.831674 15 C 3.744885 3.802752 5.648785 2.947188 5.025300 16 C 1.735204 4.200380 7.172680 2.922228 4.251203 17 C 1.714895 6.302776 9.520072 4.939669 5.875719 18 C 2.541704 6.310710 8.753977 4.025336 5.294816 19 C 8.183995 11.505320 12.133052 7.885009 9.079587 20 C 3.979910 7.584071 9.423500 4.682784 5.989993 21 C 4.700393 8.668145 10.762205 5.995304 6.961760 22 C 6.075005 9.888577 11.538846 6.873696 7.864406 23 C 6.759512 10.151967 11.111026 6.675651 7.918079 24 C 6.290283 9.249944 9.820007 5.528708 7.079084 25 C 4.972986 7.936215 8.906013 4.399571 6.067776 26 C 5.254925 2.375896 3.627928 2.357818 2.957471 27 C 6.423561 3.626350 2.351210 2.647476 3.572288 28 C 7.602562 4.082040 1.346480 4.033906 4.571038 29 C 7.848728 3.620304 2.356024 4.946770 5.044697 30 C 6.926961 2.346885 3.614200 4.797123 4.627076 31 C 5.594283 1.355584 4.073177 3.684670 3.620959 32 H 7.995269 6.872215 6.520292 4.708736 3.122896 33 H 6.727683 3.342513 4.857869 4.248767 2.133473 34 H 4.075997 4.769018 5.747060 0.978935 3.239003 35 H 2.859139 2.265269 6.244623 3.361279 4.105007 36 H 2.450968 7.214960 10.599814 6.001002 6.794065 37 H 4.426847 8.678258 11.294524 6.499041 7.204649 38 H 6.776532 10.749972 12.579420 7.892431 8.703892 39 H 7.115613 9.692787 9.656673 5.724404 7.419453 40 H 4.911226 7.321550 7.913949 3.566903 5.595402 41 H 6.561538 4.514795 2.592937 2.248800 3.694723 42 H 8.887550 4.508484 2.599922 5.991654 6.007344 43 H 7.369016 2.559814 4.514188 5.767159 5.363692 44 H 4.107635 2.313170 6.129204 3.365008 2.072306 45 H 3.473235 3.845171 6.735418 2.717108 2.046701 46 H 4.221823 4.646447 5.538030 2.604615 5.144910 47 H 3.518585 4.379053 6.626820 3.933537 5.938517 48 H 4.646183 3.474806 4.927622 3.338422 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431052 6.391818 0.000000 9 N 9.085158 11.164536 7.616792 0.000000 10 C 1.321610 1.358164 5.711704 9.852684 0.000000 11 C 2.203357 1.322123 5.622932 11.242248 2.086688 12 C 2.430739 3.595059 3.343922 9.959352 3.466979 13 C 3.268104 4.342755 2.936114 9.932268 4.233656 14 C 4.599728 5.839200 2.466886 10.018993 5.691441 15 C 5.704695 6.833712 3.156091 10.326835 6.707644 16 C 4.712095 6.398676 1.304333 8.879887 5.969635 17 C 5.998748 8.002766 2.305024 7.760158 7.319202 18 C 5.209797 7.322970 1.376178 6.856056 6.514277 19 C 8.155813 10.294420 6.471120 1.163372 9.010106 20 C 5.577829 7.807471 2.454856 5.389418 6.800967 21 C 6.465007 8.721704 3.724418 4.831549 7.651667 22 C 7.177999 9.432648 4.867730 3.509079 8.254502 23 C 7.109544 9.314034 5.075015 2.592271 8.085190 24 C 6.310939 8.461246 4.238823 3.509213 7.280979 25 C 5.494716 7.669284 2.858277 4.832110 6.598649 26 C 3.955459 4.229449 4.394130 11.252564 4.539598 27 C 4.283722 4.257606 5.156638 11.401317 4.590552 28 C 5.347325 4.780143 6.511547 12.710146 5.399590 29 C 6.047915 5.251586 7.185710 13.808741 6.091076 30 C 5.820416 5.224353 6.662943 13.694752 6.051952 31 C 4.844075 4.732865 5.331291 12.482492 5.326507 32 H 2.100660 2.150703 6.337827 9.554335 1.081679 33 H 3.230893 2.150493 6.104622 12.184575 3.146808 34 H 3.245673 4.995468 1.870687 8.083819 4.361183 35 H 5.084544 6.084250 3.317759 10.924784 6.118692 36 H 6.862815 8.894408 3.349041 7.722185 8.172618 37 H 6.827067 9.044399 4.066041 5.637505 8.043311 38 H 7.998352 10.238870 5.828087 3.490270 9.046020 39 H 6.583372 8.611437 4.881050 3.490886 7.425986 40 H 5.112997 7.166258 2.511536 5.648129 6.184470 41 H 4.070498 4.330618 4.901801 10.585478 4.386834 42 H 6.984907 5.956878 8.262009 14.806539 6.898218 43 H 6.625576 5.913554 7.425714 14.613678 6.835784 44 H 3.262950 3.967108 4.052268 10.891603 4.125073 45 H 2.528185 4.201303 2.746057 9.134577 3.763263 46 H 5.591814 6.854570 2.958823 9.579586 6.576971 47 H 6.618228 7.837111 3.472619 10.541169 7.685546 48 H 6.028579 6.809863 4.157299 11.270435 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953195 2.505703 1.501892 2.481010 17 C 7.163176 4.732697 4.781180 3.914677 4.691754 18 C 6.620817 4.331969 4.226435 3.661896 4.345058 19 C 10.283950 8.883729 8.850379 8.888762 9.227553 20 C 7.323158 5.299769 5.225423 4.916012 5.463374 21 C 8.297294 6.323690 6.461964 6.129582 6.763480 22 C 9.169036 7.399761 7.522643 7.323794 7.871660 23 C 9.172330 7.598254 7.554881 7.514454 7.902482 24 C 8.301212 6.773191 6.532765 6.569447 6.830681 25 C 7.334554 5.583051 5.284165 5.209678 5.523108 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558678 3.558897 2.529422 3.631765 3.688051 28 C 4.185990 4.691686 3.804271 4.784156 4.697499 29 C 4.493379 5.048922 4.347064 5.135737 5.137934 30 C 4.198645 4.366754 3.844404 4.425712 4.665963 31 C 3.550106 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596356 7.553062 33 H 1.080664 2.847369 3.527439 4.801007 5.821618 34 H 4.367851 2.664209 1.921353 2.471335 3.047982 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081394 5.685943 5.839989 4.953253 5.697591 37 H 8.536302 6.468895 6.753557 6.299202 7.052297 38 H 10.000299 8.254358 8.482522 8.257726 8.857435 39 H 8.558339 7.242882 6.880275 7.044925 7.164078 40 H 6.801335 5.117945 4.578781 4.582145 4.735595 41 H 3.866230 3.802877 2.723067 3.875151 3.838121 42 H 5.317318 6.094078 5.431388 6.189477 6.109230 43 H 4.861310 5.049462 4.694528 5.099566 5.379332 44 H 2.727156 1.090495 2.193534 2.810509 4.225312 45 H 3.309752 1.091109 2.181672 2.753609 4.188534 46 H 5.989651 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726344 6.610086 5.692689 0.000000 20 C 3.590448 2.535598 1.466745 4.226046 0.000000 21 C 4.716913 3.032129 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942894 3.760036 2.451130 2.424764 25 C 4.148633 3.760447 2.481928 3.717060 1.403020 26 C 3.850538 6.217346 5.715417 10.201494 6.704822 27 C 4.868683 7.214052 6.515479 10.418052 7.307861 28 C 6.128997 8.515350 7.874786 11.749999 8.692422 29 C 6.577152 8.977097 8.523772 12.808449 9.494577 30 C 5.864867 8.202108 7.933817 12.641159 9.044729 31 C 4.514113 6.830387 6.574634 11.406108 7.713062 32 H 6.760684 7.930241 7.035219 8.807478 7.110781 33 H 5.676587 7.563471 7.156860 11.195690 8.010057 34 H 2.411572 4.130461 3.107314 7.020439 3.705658 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611670 2.942312 37 H 4.824470 2.746867 2.727993 4.584371 2.163249 38 H 6.862315 5.077542 4.648186 2.673236 3.408984 39 H 6.175243 5.882380 4.631240 2.673440 3.409785 40 H 3.767090 4.026923 2.681442 4.593205 2.153046 41 H 4.889045 7.109841 6.235671 9.645629 6.838939 42 H 7.644929 10.048612 9.603721 13.823507 10.567166 43 H 6.510230 8.766091 8.639192 13.541787 9.826111 44 H 3.358536 5.079293 4.952739 9.799786 6.063227 45 H 2.559666 3.873046 3.486728 8.044837 4.416087 46 H 2.756277 4.797543 4.168461 8.517318 5.049752 47 H 2.702844 4.532569 4.420773 9.432599 5.596544 48 H 3.435154 5.726784 5.396694 10.188772 6.502489 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967750 8.999346 8.948746 7.848957 6.649170 27 C 8.626406 9.519895 9.267740 8.056532 6.988401 28 C 10.012703 10.904169 10.626536 9.394509 8.353504 29 C 10.779928 11.772538 11.621582 10.443301 9.318887 30 C 10.267460 11.363463 11.376514 10.290898 9.073318 31 C 8.911963 10.034642 10.110560 9.076339 7.823794 32 H 7.870854 8.303502 8.027309 7.276936 6.788548 33 H 9.013797 9.972184 10.032689 9.142597 8.093498 34 H 5.029105 5.919978 5.767523 4.660873 3.470318 35 H 6.798026 8.064149 8.383623 7.524477 6.151319 36 H 2.940068 4.261571 5.278892 5.290525 4.290613 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173509 8.950659 8.566804 7.304551 6.340158 42 H 11.858477 12.838614 12.658133 11.460028 10.359183 43 H 11.003503 12.152389 12.248222 11.207626 9.956466 44 H 7.008756 8.164217 8.485011 7.726934 6.498108 45 H 5.334772 6.432235 6.740329 6.042867 4.862317 46 H 6.414287 7.393181 7.255109 6.088653 4.861357 47 H 6.810869 7.960171 8.092002 7.109720 5.797909 48 H 7.817830 8.910147 8.888489 7.763994 6.487879 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505317 5.409707 6.183883 6.968703 7.043649 33 H 3.030662 3.512074 3.879361 3.860342 3.416330 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062525 4.102167 36 H 7.271772 8.289727 9.586770 10.019100 9.199820 37 H 8.272254 9.072978 10.446396 11.099570 10.462139 38 H 9.974961 10.538939 11.924215 12.763883 12.310519 39 H 8.074752 8.095909 9.377907 10.519150 10.509588 40 H 5.839974 6.066720 7.409634 8.421526 8.264762 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961397 4.031805 45 H 3.453183 4.464926 5.683818 6.108720 5.414064 46 H 3.329987 3.685401 4.785854 5.490959 5.257440 47 H 4.009112 4.748894 5.679456 6.002246 5.433259 48 H 2.665062 3.207689 3.966855 4.283290 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360998 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989130 4.939236 0.000000 35 H 2.822374 7.099865 4.712154 3.477652 0.000000 36 H 7.829592 8.735612 8.487374 5.170395 5.219459 37 H 9.082713 8.330920 9.187278 5.557939 6.815581 38 H 10.966888 9.052492 10.808147 6.942215 8.936789 39 H 9.373931 7.330150 9.424473 4.961415 8.060590 40 H 7.073575 6.440850 7.518575 2.702765 5.604252 41 H 3.371261 5.056072 4.098353 3.176403 4.531536 42 H 3.392062 7.725357 4.622343 6.934255 6.071687 43 H 2.137792 7.847875 3.938387 6.552723 4.573020 44 H 2.798014 5.163448 2.683089 3.642088 2.564054 45 H 4.096692 4.614387 3.792526 2.553049 3.056116 46 H 4.259935 7.311403 6.160077 2.614715 3.063811 47 H 4.433113 8.530626 6.745531 3.861260 2.517165 48 H 3.079326 7.764581 5.621799 3.716567 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324854 0.000000 38 H 4.726925 2.462430 0.000000 39 H 6.304285 4.964000 4.308053 0.000000 40 H 4.757447 4.302352 4.962821 2.477660 0.000000 41 H 8.185041 8.731377 9.990712 7.242131 5.376640 42 H 11.087235 12.184091 13.834450 11.493624 9.442187 43 H 9.715359 11.115003 13.068759 11.478067 9.187958 44 H 5.965124 7.011267 8.965108 8.253683 6.074929 45 H 4.771738 5.428764 7.244225 6.627731 4.575811 46 H 5.813797 6.860505 8.424263 6.308053 3.967211 47 H 5.432621 7.011657 8.900196 7.514937 5.116634 48 H 6.732040 8.111481 9.907127 8.017521 5.634194 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958045 4.510629 0.000000 45 H 4.539420 7.164354 6.068055 1.773115 0.000000 46 H 3.523771 6.454827 6.092446 4.758596 4.400916 47 H 4.916923 6.925444 6.014078 4.910572 4.845286 48 H 3.563210 5.188128 4.585724 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737404 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431745996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887659693 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000011 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1358 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3618 723. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000346 -0.000002973 -0.000001838 2 9 -0.000000546 -0.000001606 -0.000000994 3 9 0.000002134 0.000002573 0.000001277 4 8 0.000000626 0.000000857 0.000000423 5 7 -0.000002046 0.000000638 0.000000873 6 7 -0.000002343 0.000001482 0.000001192 7 7 -0.000002703 0.000002221 0.000001769 8 7 0.000000370 -0.000000931 -0.000000608 9 7 0.000000164 0.000002042 0.000001294 10 6 -0.000002750 0.000002289 0.000001995 11 6 -0.000002522 0.000000995 0.000001169 12 6 -0.000001316 -0.000000311 -0.000000011 13 6 0.000000037 -0.000000163 -0.000000141 14 6 0.000000779 -0.000001244 -0.000001005 15 6 0.000002258 -0.000001206 -0.000001131 16 6 0.000000473 -0.000001740 -0.000001008 17 6 -0.000000281 -0.000002582 -0.000001592 18 6 0.000000086 -0.000001325 -0.000000894 19 6 0.000000142 0.000001462 0.000000917 20 6 0.000000015 -0.000000601 -0.000000490 21 6 -0.000000699 -0.000001040 -0.000000554 22 6 -0.000000732 -0.000000303 -0.000000073 23 6 0.000000161 0.000000724 0.000000473 24 6 0.000000807 0.000001148 0.000000550 25 6 0.000000743 0.000000483 0.000000139 26 6 0.000000556 0.000000126 0.000000002 27 6 0.000001151 0.000001206 0.000000611 28 6 0.000001412 0.000001579 0.000000716 29 6 0.000001130 0.000000790 0.000000331 30 6 0.000000425 -0.000000272 -0.000000205 31 6 0.000000168 -0.000000541 -0.000000458 32 1 -0.000002984 0.000003073 0.000002445 33 1 -0.000002313 0.000000702 0.000000793 34 1 0.000000578 0.000000450 0.000000171 35 1 0.000000348 -0.000002022 -0.000001318 36 1 -0.000000719 -0.000003104 -0.000001871 37 1 -0.000001285 -0.000001870 -0.000000945 38 1 -0.000001224 -0.000000631 -0.000000176 39 1 0.000001410 0.000001991 0.000001018 40 1 0.000001356 0.000000736 0.000000271 41 1 0.000001458 0.000001815 0.000000916 42 1 0.000001354 0.000001081 0.000000463 43 1 0.000000143 -0.000000873 -0.000000571 44 1 -0.000001854 -0.000001085 -0.000000292 45 1 -0.000001690 -0.000000632 -0.000000147 46 1 0.000002729 -0.000000452 -0.000000737 47 1 0.000002738 -0.000001958 -0.000001693 48 1 0.000002598 -0.000000998 -0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003104 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 0.000000184 RMS 0.000000043 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= 1.00D-11 DEPred=-9.65D-12 R=-1.04D+00 Trust test=-1.04D+00 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-3.35589215D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278084D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002057 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00000 -0.00000 2.59040 D16 0.54158 -0.00000 0.00000 -0.00001 -0.00001 0.54157 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00608 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07742 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32950 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02835 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85476 0.00000 0.00000 0.00003 0.00003 2.85478 D74 -0.28469 0.00000 0.00000 0.00002 0.00002 -0.28466 D75 -0.29986 0.00000 0.00000 0.00003 0.00003 -0.29983 D76 2.84388 0.00000 0.00000 0.00003 0.00003 2.84390 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.543181D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995284 7.984994 6.707001 2 9 0 -2.013257 10.796956 2.824106 3 9 0 2.465004 9.474910 0.055339 4 8 0 1.049349 8.394186 4.508635 5 7 0 1.082629 11.161258 5.094714 6 7 0 2.109827 10.877148 5.921980 7 7 0 2.698295 12.493217 4.451689 8 7 0 -0.529510 7.361453 6.476906 9 7 0 3.814723 4.262538 11.911969 10 6 0 3.050882 11.702720 5.498307 11 6 0 1.451407 12.117203 4.223884 12 6 0 -0.144338 10.404385 5.144986 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387560 8.322385 4.373126 15 6 0 -1.376795 7.100106 3.447923 16 6 0 -1.519751 7.874607 5.800606 17 6 0 -2.201346 7.297037 8.062450 18 6 0 -0.888213 7.035641 7.764944 19 6 0 3.015739 4.734964 11.210632 20 6 0 0.111599 6.450096 8.664308 21 6 0 -0.089918 6.416683 10.052584 22 6 0 0.857136 5.851884 10.892020 23 6 0 2.034204 5.314804 10.349165 24 6 0 2.251424 5.349819 8.964343 25 6 0 1.294777 5.913934 8.134132 26 6 0 0.063573 9.644276 2.769433 27 6 0 1.204420 9.322827 2.034225 28 6 0 1.351657 9.799484 0.739532 29 6 0 0.395583 10.598720 0.128777 30 6 0 -0.747997 10.925732 0.851695 31 6 0 -0.893004 10.448035 2.145213 32 1 0 4.024827 11.739400 5.967471 33 1 0 0.788539 12.504021 3.463087 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957265 4.125857 36 1 0 -2.739491 7.104880 8.980150 37 1 0 -0.985597 6.851369 10.484965 38 1 0 0.697375 5.831392 11.965103 39 1 0 3.163179 4.933154 8.548628 40 1 0 1.454067 5.936130 7.061427 41 1 0 1.973104 8.705233 2.482056 42 1 0 0.544974 10.954414 -0.884949 43 1 0 -1.528244 11.547348 0.425290 44 1 0 -0.975345 11.056834 4.874954 45 1 0 -0.275454 10.079371 6.178278 46 1 0 -0.498779 6.482916 3.651681 47 1 0 -2.274105 6.495435 3.601928 48 1 0 -1.346561 7.413055 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893708 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621613 4.241521 4.796236 0.000000 5 N 5.414563 3.856538 5.490904 2.828654 0.000000 6 N 5.919711 5.157817 6.042342 3.047501 1.349156 7 N 7.604429 5.265458 5.337836 4.418633 2.190427 8 N 2.553779 5.229449 7.393939 2.726431 4.352926 9 N 9.344761 12.619557 13.021913 8.917800 10.076291 10 C 7.199899 5.798039 5.910354 3.991489 2.080886 11 C 6.558512 3.963121 5.038438 3.755475 1.344683 12 C 4.052312 3.005571 5.794575 2.422959 1.442509 13 C 4.016606 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744879 3.802753 5.648782 2.947189 5.025300 16 C 1.735205 4.200384 7.172680 2.922229 4.251204 17 C 1.714895 6.302782 9.520072 4.939671 5.875726 18 C 2.541705 6.310714 8.753977 4.025338 5.294815 19 C 8.183996 11.505320 12.133052 7.885009 9.079572 20 C 3.979910 7.584073 9.423500 4.682785 5.989987 21 C 4.700392 8.668156 10.762216 5.995317 6.961777 22 C 6.075004 9.888586 11.538856 6.873707 7.864417 23 C 6.759513 10.151968 11.111026 6.675652 7.918066 24 C 6.290285 9.249936 9.819996 5.528697 7.079048 25 C 4.972989 7.936206 8.906002 4.399558 6.067740 26 C 5.254928 2.375896 3.627928 2.357817 2.957472 27 C 6.423562 3.626350 2.351210 2.647475 3.572290 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848730 3.620304 2.356024 4.946770 5.044701 30 C 6.926965 2.346885 3.614200 4.797122 4.627080 31 C 5.594288 1.355584 4.073177 3.684670 3.620963 32 H 7.995275 6.872220 6.520296 4.708729 3.122896 33 H 6.727696 3.342518 4.857859 4.248757 2.133473 34 H 4.076000 4.769019 5.747059 0.978935 3.238997 35 H 2.859139 2.265272 6.244623 3.361279 4.105007 36 H 2.450967 7.214965 10.599814 6.001005 6.794072 37 H 4.426845 8.678278 11.294543 6.499062 7.204686 38 H 6.776531 10.749985 12.579436 7.892447 8.703915 39 H 7.115616 9.692772 9.656653 5.724384 7.419400 40 H 4.911231 7.321534 7.913926 3.566873 5.595345 41 H 6.561538 4.514795 2.592937 2.248799 3.694724 42 H 8.887553 4.508484 2.599922 5.991654 6.007348 43 H 7.369021 2.559813 4.514188 5.767159 5.363697 44 H 4.107646 2.313175 6.129207 3.365007 2.072307 45 H 3.473246 3.845174 6.735419 2.717105 2.046700 46 H 4.221819 4.646447 5.538024 2.604615 5.144908 47 H 3.518574 4.379056 6.626818 3.933538 5.938516 48 H 4.646177 3.474806 4.927621 3.338425 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431045 6.391809 0.000000 9 N 9.085136 11.164509 7.616794 0.000000 10 C 1.321610 1.358164 5.711695 9.852656 0.000000 11 C 2.203357 1.322124 5.622926 11.242227 2.086688 12 C 2.430738 3.595059 3.343920 9.959342 3.466979 13 C 3.268104 4.342751 2.936114 9.932266 4.233654 14 C 4.599727 5.839198 2.466887 10.018995 5.691438 15 C 5.704694 6.833707 3.156094 10.326845 6.707641 16 C 4.712093 6.398675 1.304333 8.879888 5.969633 17 C 5.998752 8.002772 2.305024 7.760159 7.319206 18 C 5.209793 7.322967 1.376178 6.856057 6.514273 19 C 8.155792 10.294395 6.471121 1.163372 9.010079 20 C 5.577819 7.807462 2.454856 5.389419 6.800956 21 C 6.465023 8.721721 3.724421 4.831549 7.651684 22 C 7.178009 9.432657 4.867732 3.509079 8.254510 23 C 7.109526 9.314014 5.075016 2.592271 8.085167 24 C 6.310894 8.461198 4.238822 3.509214 7.280926 25 C 5.494672 7.669238 2.858274 4.832110 6.598600 26 C 3.955463 4.229446 4.394131 11.252564 4.539599 27 C 4.283727 4.257601 5.156638 11.401317 4.590553 28 C 5.347331 4.780141 6.511547 12.710146 5.399593 29 C 6.047921 5.251587 7.185710 13.808741 6.091081 30 C 5.820421 5.224356 6.662943 13.694752 6.051957 31 C 4.844079 4.732867 5.331292 12.482491 5.326510 32 H 2.100660 2.150703 6.337817 9.554300 1.081679 33 H 3.230893 2.150493 6.104618 12.184557 3.146808 34 H 3.245666 4.995455 1.870688 8.083820 4.361172 35 H 5.084543 6.084250 3.317759 10.924785 6.118691 36 H 6.862820 8.894417 3.349041 7.722188 8.172624 37 H 6.827106 9.044441 4.066047 5.637504 8.043353 38 H 7.998376 10.238895 5.828091 3.490270 9.046046 39 H 6.583305 8.611364 4.881048 3.490887 7.425907 40 H 5.112927 7.166186 2.511531 5.648129 6.184393 41 H 4.070502 4.330610 4.901800 10.585479 4.386833 42 H 6.984914 5.956880 8.262009 14.806538 6.898224 43 H 6.625581 5.913560 7.425715 14.613677 6.835790 44 H 3.262949 3.967112 4.052266 10.891593 4.125074 45 H 2.528182 4.201303 2.746052 9.134566 3.763261 46 H 5.591812 6.854561 2.958828 9.579600 6.576965 47 H 6.618226 7.837107 3.472621 10.541179 7.685542 48 H 6.028581 6.809860 4.157302 11.270446 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325130 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811377 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953196 2.505704 1.501892 2.481009 17 C 7.163183 4.732703 4.781183 3.914677 4.691750 18 C 6.620816 4.331970 4.226437 3.661897 4.345059 19 C 10.283931 8.883720 8.850378 8.888764 9.227562 20 C 7.323151 5.299766 5.225424 4.916013 5.463378 21 C 8.297311 6.323705 6.461975 6.129586 6.763481 22 C 9.169046 7.399770 7.522652 7.323798 7.871663 23 C 9.172314 7.598247 7.554881 7.514456 7.902490 24 C 8.301172 6.773167 6.532754 6.569447 6.830693 25 C 7.334515 5.583027 5.284152 5.209677 5.523120 26 C 3.186987 2.502848 1.520204 2.534762 3.001301 27 C 3.558672 3.558898 2.529422 3.631763 3.688049 28 C 4.185987 4.691688 3.804271 4.784155 4.697497 29 C 4.493379 5.048924 4.347065 5.135737 5.137933 30 C 4.198647 4.366756 3.844404 4.425713 4.665962 31 C 3.550107 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596353 7.553058 33 H 1.080664 2.847370 3.527434 4.801006 5.821614 34 H 4.367841 2.664206 1.921353 2.471336 3.047985 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081403 5.685950 5.839992 4.953252 5.697587 37 H 8.536342 6.468926 6.753577 6.299209 7.052295 38 H 10.000323 8.254377 8.482536 8.257731 8.857436 39 H 8.558279 7.242846 6.880256 7.044923 7.164094 40 H 6.801273 5.117904 4.578756 4.582141 4.735613 41 H 3.866222 3.802878 2.723067 3.875150 3.838119 42 H 5.317319 6.094080 5.431388 6.189477 6.109229 43 H 4.861314 5.049465 4.694528 5.099568 5.379332 44 H 2.727160 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989644 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760450 2.481929 3.717060 1.403020 26 C 3.850539 6.217348 5.715419 10.201494 6.704822 27 C 4.868683 7.214053 6.515480 10.418052 7.307861 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977099 8.523773 12.808449 9.494578 30 C 5.864869 8.202111 7.933819 12.641159 9.044730 31 C 4.514116 6.830391 6.574636 11.406107 7.713063 32 H 6.760681 7.930243 7.035213 8.807447 7.110767 33 H 5.676589 7.563480 7.156861 11.195674 8.010053 34 H 2.411573 4.130464 3.107317 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611673 2.942314 37 H 4.824474 2.746861 2.727994 4.584370 2.163250 38 H 6.862317 5.077539 4.648186 2.673236 3.408985 39 H 6.175241 5.882384 4.631241 2.673440 3.409786 40 H 3.767088 4.026929 2.681443 4.593204 2.153046 41 H 4.889044 7.109841 6.235671 9.645630 6.838939 42 H 7.644930 10.048613 9.603722 13.823507 10.567167 43 H 6.510232 8.766095 8.639194 13.541786 9.826112 44 H 3.358538 5.079300 4.952740 9.799776 6.063224 45 H 2.559667 3.873054 3.486729 8.044826 4.416083 46 H 2.756278 4.797542 4.168465 8.517330 5.049759 47 H 2.702842 4.532562 4.420772 9.432608 5.596547 48 H 3.435154 5.726781 5.396695 10.188782 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967761 8.999355 8.948746 7.848946 6.649159 27 C 8.626417 9.519904 9.267740 8.056522 6.988389 28 C 10.012713 10.904178 10.626536 9.394499 8.353493 29 C 10.779939 11.772547 11.621582 10.443291 9.318877 30 C 10.267471 11.363472 11.376515 10.290888 9.073309 31 C 8.911974 10.034651 10.110561 9.076330 7.823785 32 H 7.870870 8.303510 8.027282 7.276877 6.788493 33 H 9.013814 9.972195 10.032676 9.142562 8.093465 34 H 5.029117 5.919987 5.767524 4.660863 3.470306 35 H 6.798028 8.064152 8.383623 7.524475 6.151316 36 H 2.940063 4.261568 5.278895 5.290531 4.290619 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173520 8.950669 8.566805 7.304540 6.340145 42 H 11.858488 12.838624 12.658133 11.460018 10.359173 43 H 11.003514 12.152398 12.248222 11.207617 9.956457 44 H 7.008769 8.164225 8.485003 7.726911 6.498086 45 H 5.334787 6.432244 6.740320 6.042841 4.862289 46 H 6.414290 7.393187 7.255120 6.088670 4.861373 47 H 6.810863 7.960168 8.092010 7.109736 5.797925 48 H 7.817832 8.910151 8.888498 7.764006 6.487890 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409708 6.183887 6.968709 7.043654 33 H 3.030656 3.512065 3.879352 3.860338 3.416329 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062527 4.102169 36 H 7.271775 8.289728 9.586771 10.019102 9.199823 37 H 8.272274 9.072997 10.446416 11.099591 10.462159 38 H 9.974976 10.538954 11.924231 12.763898 12.310534 39 H 8.074734 8.095889 9.377887 10.519131 10.509571 40 H 5.839951 6.066696 7.409612 8.421506 8.264743 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740054 3.978429 4.908929 4.961401 4.031809 45 H 3.453184 4.464926 5.683818 6.108721 5.414066 46 H 3.329985 3.685396 4.785849 5.490954 5.257437 47 H 4.009112 4.748892 5.679454 6.002246 5.433260 48 H 2.665062 3.207688 3.966854 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989118 4.939227 0.000000 35 H 2.822376 7.099864 4.712156 3.477652 0.000000 36 H 7.829595 8.735617 8.487385 5.170399 5.219458 37 H 9.082733 8.330963 9.187317 5.557959 6.815587 38 H 10.966902 9.052518 10.808171 6.942229 8.936792 39 H 9.373914 7.330061 9.424419 4.961397 8.060586 40 H 7.073556 6.440767 7.518521 2.702736 5.604247 41 H 3.371261 5.056071 4.098342 3.176402 4.531535 42 H 3.392062 7.725364 4.622340 6.934254 6.071689 43 H 2.137792 7.847882 3.938390 6.552724 4.573022 44 H 2.798018 5.163449 2.683096 3.642086 2.564056 45 H 4.096694 4.614385 3.792528 2.553044 3.056115 46 H 4.259933 7.311396 6.160070 2.614719 3.063811 47 H 4.433114 8.530622 6.745529 3.861262 2.517166 48 H 3.079326 7.764581 5.621796 3.716571 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324839 0.000000 38 H 4.726919 2.462429 0.000000 39 H 6.304293 4.963999 4.308053 0.000000 40 H 4.757457 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731396 9.990727 7.242110 5.376613 42 H 11.087236 12.184112 13.834465 11.493605 9.442167 43 H 9.715363 11.115023 13.068773 11.478051 9.187941 44 H 5.965131 7.011296 8.965124 8.253649 6.074892 45 H 4.771746 5.428798 7.244243 6.627692 4.575766 46 H 5.813795 6.860504 8.424265 6.308073 3.967234 47 H 5.432613 7.011643 8.900188 7.514961 5.116662 48 H 6.732036 8.111480 9.907129 8.017536 5.634209 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510633 0.000000 45 H 4.539419 7.164355 6.068057 1.773115 0.000000 46 H 3.523765 6.454823 6.092444 4.758597 4.400915 47 H 4.916920 6.925444 6.014080 4.910574 4.845285 48 H 3.563211 5.188127 4.585723 4.419879 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8433195326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7889109034 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000011 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 1664. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2914 2777. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1277 220. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000077 -0.000003061 -0.000001912 2 9 -0.000000480 -0.000001650 -0.000000897 3 9 0.000002086 0.000002598 0.000001295 4 8 0.000000628 0.000000631 0.000000316 5 7 -0.000002081 0.000000762 0.000000669 6 7 -0.000002143 0.000001401 0.000001427 7 7 -0.000003005 0.000002081 0.000001920 8 7 0.000000516 -0.000000835 -0.000000655 9 7 0.000000096 0.000002081 0.000001221 10 6 -0.000002713 0.000002348 0.000001829 11 6 -0.000002242 0.000001278 0.000001047 12 6 -0.000001564 -0.000000428 0.000000024 13 6 0.000000215 -0.000000199 -0.000000129 14 6 0.000000741 -0.000001382 -0.000000909 15 6 0.000002342 -0.000001141 -0.000001123 16 6 0.000000254 -0.000001517 -0.000001187 17 6 -0.000000425 -0.000002486 -0.000001504 18 6 -0.000000038 -0.000001426 -0.000000821 19 6 0.000000314 0.000001354 0.000001082 20 6 0.000000055 -0.000000687 -0.000000344 21 6 -0.000000681 -0.000000982 -0.000000541 22 6 -0.000000706 -0.000000289 -0.000000085 23 6 -0.000000033 0.000000820 0.000000399 24 6 0.000000828 0.000001135 0.000000476 25 6 0.000000784 0.000000414 0.000000148 26 6 0.000000441 0.000000177 0.000000021 27 6 0.000001190 0.000001251 0.000000555 28 6 0.000001508 0.000001501 0.000000747 29 6 0.000001095 0.000000829 0.000000324 30 6 0.000000456 -0.000000264 -0.000000280 31 6 0.000000122 -0.000000606 -0.000000320 32 1 -0.000003054 0.000003075 0.000002457 33 1 -0.000002317 0.000000638 0.000000837 34 1 0.000000532 0.000000459 0.000000217 35 1 0.000000355 -0.000001994 -0.000001343 36 1 -0.000000662 -0.000003140 -0.000001859 37 1 -0.000001279 -0.000001818 -0.000000956 38 1 -0.000001201 -0.000000608 -0.000000175 39 1 0.000001402 0.000001941 0.000001021 40 1 0.000001333 0.000000714 0.000000212 41 1 0.000001450 0.000001828 0.000000906 42 1 0.000001354 0.000001084 0.000000456 43 1 0.000000138 -0.000000872 -0.000000581 44 1 -0.000001837 -0.000000981 -0.000000401 45 1 -0.000001738 -0.000000615 -0.000000065 46 1 0.000002707 -0.000000455 -0.000000744 47 1 0.000002731 -0.000001962 -0.000001702 48 1 0.000002602 -0.000001000 -0.000001073 ------------------------------------------------------------------- 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 0.000000200 RMS 0.000000046 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= -1.23D-11 DEPred=-9.54D-12 R= 1.29D+00 Trust test= 1.29D+00 RLast= 5.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-3.61466742D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278074D-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 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59041 D16 0.54157 0.00000 0.00000 0.00001 0.00001 0.54158 D17 1.48099 -0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94595 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00608 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11333 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07742 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32950 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02835 D73 2.85478 -0.00000 0.00000 -0.00003 -0.00003 2.85476 D74 -0.28466 -0.00000 0.00000 -0.00003 -0.00003 -0.28469 D75 -0.29983 -0.00000 0.00000 -0.00003 -0.00003 -0.29986 D76 2.84390 -0.00000 0.00000 -0.00003 -0.00003 2.84388 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.983531D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995279 7.985002 6.707003 2 9 0 -2.013257 10.796947 2.824103 3 9 0 2.465015 9.474919 0.055345 4 8 0 1.049352 8.394187 4.508638 5 7 0 1.082621 11.161265 5.094712 6 7 0 2.109822 10.877161 5.921977 7 7 0 2.698275 12.493240 4.451692 8 7 0 -0.529508 7.361450 6.476905 9 7 0 3.814716 4.262515 11.911963 10 6 0 3.050869 11.702742 5.498306 11 6 0 1.451390 12.117217 4.223886 12 6 0 -0.144343 10.404385 5.144985 13 6 0 -0.083826 9.167761 4.205480 14 6 0 -1.387556 8.322380 4.373125 15 6 0 -1.376785 7.100100 3.447924 16 6 0 -1.519748 7.874606 5.800606 17 6 0 -2.201341 7.297046 8.062453 18 6 0 -0.888210 7.035643 7.764945 19 6 0 3.015734 4.734946 11.210628 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089900 6.416712 10.052587 22 6 0 0.857151 5.851909 10.892022 23 6 0 2.034201 5.314792 10.349161 24 6 0 2.251405 5.349776 8.964336 25 6 0 1.294760 5.913897 8.134127 26 6 0 0.063577 9.644274 2.769434 27 6 0 1.204427 9.322831 2.034229 28 6 0 1.351665 9.799488 0.739536 29 6 0 0.395588 10.598720 0.128779 30 6 0 -0.747994 10.925727 0.851695 31 6 0 -0.893003 10.448030 2.145212 32 1 0 4.024814 11.739428 5.967471 33 1 0 0.788518 12.504031 3.463091 34 1 0 0.848975 7.941035 5.352922 35 1 0 -2.242247 8.957258 4.125853 36 1 0 -2.739484 7.104891 8.980155 37 1 0 -0.985564 6.851428 10.484970 38 1 0 0.697404 5.831441 11.965107 39 1 0 3.163145 4.933082 8.548619 40 1 0 1.454036 5.936070 7.061419 41 1 0 1.973113 8.705240 2.482061 42 1 0 0.544980 10.954415 -0.884947 43 1 0 -1.528243 11.547340 0.425288 44 1 0 -0.975351 11.056831 4.874949 45 1 0 -0.275459 10.079373 6.178278 46 1 0 -0.498768 6.482912 3.651687 47 1 0 -2.274094 6.495428 3.601926 48 1 0 -1.346547 7.413048 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893701 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621610 4.241520 4.796238 0.000000 5 N 5.414554 3.856534 5.490901 2.828658 0.000000 6 N 5.919704 5.157813 6.042335 3.047504 1.349156 7 N 7.604419 5.265453 5.337840 4.418645 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352931 9 N 9.344760 12.619559 13.021913 8.917800 10.076308 10 C 7.199892 5.798035 5.910350 3.991497 2.080886 11 C 6.558501 3.963116 5.038443 3.755485 1.344683 12 C 4.052302 3.005568 5.794574 2.422961 1.442510 13 C 4.016602 2.878394 4.880015 1.405139 2.474953 14 C 2.854047 2.985707 5.900328 2.441730 3.831675 15 C 3.744885 3.802752 5.648785 2.947188 5.025300 16 C 1.735204 4.200380 7.172681 2.922228 4.251204 17 C 1.714895 6.302776 9.520072 4.939668 5.875719 18 C 2.541704 6.310710 8.753977 4.025336 5.294816 19 C 8.183995 11.505321 12.133052 7.885009 9.079588 20 C 3.979910 7.584071 9.423500 4.682784 5.989993 21 C 4.700393 8.668145 10.762205 5.995304 6.961760 22 C 6.075005 9.888577 11.538846 6.873696 7.864406 23 C 6.759512 10.151968 11.111026 6.675651 7.918080 24 C 6.290283 9.249944 9.820007 5.528708 7.079085 25 C 4.972986 7.936215 8.906014 4.399572 6.067777 26 C 5.254925 2.375896 3.627928 2.357818 2.957471 27 C 6.423561 3.626350 2.351210 2.647476 3.572288 28 C 7.602561 4.082040 1.346480 4.033906 4.571038 29 C 7.848727 3.620304 2.356024 4.946771 5.044697 30 C 6.926961 2.346885 3.614200 4.797123 4.627076 31 C 5.594283 1.355584 4.073177 3.684670 3.620959 32 H 7.995269 6.872215 6.520292 4.708737 3.122896 33 H 6.727682 3.342512 4.857869 4.248767 2.133473 34 H 4.075997 4.769018 5.747060 0.978935 3.239004 35 H 2.859139 2.265269 6.244622 3.361279 4.105007 36 H 2.450968 7.214960 10.599814 6.001002 6.794065 37 H 4.426847 8.678257 11.294523 6.499040 7.204648 38 H 6.776533 10.749972 12.579420 7.892431 8.703892 39 H 7.115613 9.692788 9.656674 5.724405 7.419455 40 H 4.911226 7.321550 7.913949 3.566903 5.595404 41 H 6.561538 4.514795 2.592937 2.248800 3.694723 42 H 8.887550 4.508484 2.599922 5.991654 6.007343 43 H 7.369016 2.559814 4.514188 5.767159 5.363692 44 H 4.107634 2.313170 6.129204 3.365008 2.072306 45 H 3.473235 3.845171 6.735418 2.717107 2.046701 46 H 4.221823 4.646447 5.538031 2.604615 5.144910 47 H 3.518585 4.379053 6.626820 3.933537 5.938517 48 H 4.646183 3.474807 4.927622 3.338422 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431053 6.391818 0.000000 9 N 9.085160 11.164538 7.616793 0.000000 10 C 1.321610 1.358164 5.711705 9.852686 0.000000 11 C 2.203357 1.322123 5.622933 11.242249 2.086688 12 C 2.430739 3.595059 3.343922 9.959352 3.466979 13 C 3.268104 4.342755 2.936114 9.932268 4.233656 14 C 4.599728 5.839200 2.466886 10.018993 5.691441 15 C 5.704695 6.833712 3.156090 10.326835 6.707644 16 C 4.712095 6.398677 1.304333 8.879887 5.969635 17 C 5.998748 8.002766 2.305024 7.760158 7.319202 18 C 5.209797 7.322970 1.376178 6.856056 6.514278 19 C 8.155815 10.294422 6.471120 1.163372 9.010108 20 C 5.577829 7.807472 2.454856 5.389419 6.800968 21 C 6.465007 8.721705 3.724418 4.831549 7.651668 22 C 7.178000 9.432648 4.867730 3.509080 8.254502 23 C 7.109545 9.314036 5.075015 2.592271 8.085192 24 C 6.310941 8.461248 4.238823 3.509214 7.280981 25 C 5.494718 7.669285 2.858277 4.832110 6.598651 26 C 3.955459 4.229448 4.394130 11.252565 4.539598 27 C 4.283722 4.257606 5.156638 11.401317 4.590551 28 C 5.347325 4.780143 6.511547 12.710146 5.399589 29 C 6.047914 5.251586 7.185710 13.808742 6.091076 30 C 5.820415 5.224352 6.662943 13.694753 6.051951 31 C 4.844075 4.732865 5.331291 12.482493 5.326506 32 H 2.100660 2.150703 6.337828 9.554337 1.081679 33 H 3.230893 2.150493 6.104622 12.184576 3.146808 34 H 3.245674 4.995468 1.870687 8.083820 4.361183 35 H 5.084544 6.084250 3.317759 10.924785 6.118692 36 H 6.862815 8.894408 3.349041 7.722185 8.172618 37 H 6.827067 9.044399 4.066041 5.637506 8.043311 38 H 7.998352 10.238870 5.828087 3.490270 9.046021 39 H 6.583374 8.611440 4.881050 3.490887 7.425989 40 H 5.112999 7.166260 2.511536 5.648130 6.184473 41 H 4.070498 4.330618 4.901802 10.585478 4.386834 42 H 6.984906 5.956877 8.262009 14.806539 6.898217 43 H 6.625575 5.913553 7.425714 14.613678 6.835783 44 H 3.262950 3.967108 4.052268 10.891604 4.125073 45 H 2.528185 4.201303 2.746057 9.134578 3.763263 46 H 5.591814 6.854571 2.958823 9.579586 6.576971 47 H 6.618228 7.837111 3.472619 10.541169 7.685546 48 H 6.028579 6.809863 4.157299 11.270435 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953194 2.505703 1.501892 2.481010 17 C 7.163176 4.732696 4.781180 3.914677 4.691754 18 C 6.620818 4.331969 4.226435 3.661896 4.345058 19 C 10.283951 8.883729 8.850380 8.888763 9.227553 20 C 7.323159 5.299769 5.225423 4.916012 5.463374 21 C 8.297294 6.323690 6.461963 6.129582 6.763480 22 C 9.169037 7.399761 7.522643 7.323794 7.871660 23 C 9.172331 7.598254 7.554882 7.514454 7.902482 24 C 8.301213 6.773191 6.532766 6.569447 6.830680 25 C 7.334555 5.583052 5.284165 5.209678 5.523108 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558678 3.558897 2.529422 3.631765 3.688051 28 C 4.185990 4.691686 3.804271 4.784156 4.697499 29 C 4.493379 5.048922 4.347064 5.135737 5.137934 30 C 4.198645 4.366754 3.844404 4.425712 4.665963 31 C 3.550106 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596356 7.553062 33 H 1.080664 2.847369 3.527439 4.801007 5.821618 34 H 4.367851 2.664209 1.921354 2.471335 3.047981 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081394 5.685943 5.839989 4.953253 5.697591 37 H 8.536302 6.468894 6.753556 6.299202 7.052297 38 H 10.000299 8.254358 8.482522 8.257726 8.857435 39 H 8.558341 7.242883 6.880275 7.044925 7.164078 40 H 6.801336 5.117946 4.578781 4.582145 4.735595 41 H 3.866230 3.802877 2.723067 3.875151 3.838121 42 H 5.317318 6.094078 5.431388 6.189477 6.109230 43 H 4.861309 5.049462 4.694528 5.099566 5.379332 44 H 2.727156 1.090495 2.193534 2.810509 4.225312 45 H 3.309752 1.091109 2.181672 2.753609 4.188534 46 H 5.989651 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590448 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032129 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942894 3.760036 2.451131 2.424764 25 C 4.148633 3.760447 2.481928 3.717060 1.403020 26 C 3.850538 6.217345 5.715417 10.201495 6.704822 27 C 4.868683 7.214052 6.515479 10.418053 7.307861 28 C 6.128997 8.515350 7.874786 11.749999 8.692422 29 C 6.577152 8.977097 8.523772 12.808450 9.494577 30 C 5.864867 8.202108 7.933817 12.641160 9.044729 31 C 4.514113 6.830387 6.574634 11.406108 7.713062 32 H 6.760685 7.930241 7.035220 8.807481 7.110782 33 H 5.676587 7.563470 7.156860 11.195691 8.010058 34 H 2.411572 4.130461 3.107314 7.020439 3.705658 35 H 2.121070 4.272563 4.332322 9.781019 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942312 37 H 4.824470 2.746867 2.727993 4.584372 2.163249 38 H 6.862315 5.077542 4.648186 2.673236 3.408985 39 H 6.175243 5.882380 4.631240 2.673440 3.409785 40 H 3.767090 4.026923 2.681442 4.593205 2.153046 41 H 4.889045 7.109841 6.235671 9.645630 6.838939 42 H 7.644929 10.048612 9.603721 13.823508 10.567166 43 H 6.510230 8.766091 8.639191 13.541787 9.826111 44 H 3.358535 5.079292 4.952739 9.799786 6.063227 45 H 2.559666 3.873046 3.486728 8.044837 4.416087 46 H 2.756277 4.797544 4.168461 8.517318 5.049752 47 H 2.702844 4.532569 4.420773 9.432599 5.596544 48 H 3.435154 5.726784 5.396693 10.188772 6.502489 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967750 8.999346 8.948746 7.848957 6.649170 27 C 8.626406 9.519895 9.267740 8.056532 6.988401 28 C 10.012702 10.904169 10.626536 9.394509 8.353504 29 C 10.779928 11.772538 11.621582 10.443301 9.318888 30 C 10.267460 11.363463 11.376515 10.290898 9.073318 31 C 8.911962 10.034642 10.110561 9.076339 7.823795 32 H 7.870855 8.303504 8.027311 7.276939 6.788550 33 H 9.013797 9.972184 10.032690 9.142598 8.093499 34 H 5.029105 5.919978 5.767523 4.660873 3.470319 35 H 6.798026 8.064149 8.383623 7.524477 6.151319 36 H 2.940068 4.261571 5.278892 5.290525 4.290612 37 H 1.085425 2.135493 3.390970 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159207 1.085231 2.150504 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173509 8.950659 8.566804 7.304551 6.340158 42 H 11.858477 12.838614 12.658133 11.460028 10.359184 43 H 11.003503 12.152389 12.248222 11.207626 9.956467 44 H 7.008756 8.164217 8.485011 7.726934 6.498108 45 H 5.334772 6.432235 6.740329 6.042868 4.862317 46 H 6.414287 7.393181 7.255109 6.088653 4.861356 47 H 6.810869 7.960171 8.092002 7.109719 5.797909 48 H 7.817830 8.910146 8.888489 7.763993 6.487879 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505317 5.409706 6.183882 6.968703 7.043648 33 H 3.030662 3.512074 3.879361 3.860342 3.416329 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062525 4.102167 36 H 7.271772 8.289727 9.586770 10.019100 9.199820 37 H 8.272254 9.072977 10.446395 11.099570 10.462138 38 H 9.974961 10.538939 11.924215 12.763883 12.310519 39 H 8.074753 8.095909 9.377907 10.519150 10.509588 40 H 5.839974 6.066720 7.409635 8.421527 8.264762 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961397 4.031805 45 H 3.453183 4.464926 5.683818 6.108720 5.414064 46 H 3.329987 3.685401 4.785855 5.490959 5.257440 47 H 4.009112 4.748894 5.679456 6.002246 5.433259 48 H 2.665062 3.207689 3.966855 4.283290 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360998 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989130 4.939236 0.000000 35 H 2.822374 7.099865 4.712153 3.477652 0.000000 36 H 7.829592 8.735613 8.487373 5.170395 5.219459 37 H 9.082712 8.330920 9.187278 5.557939 6.815581 38 H 10.966888 9.052492 10.808147 6.942215 8.936789 39 H 9.373932 7.330153 9.424474 4.961415 8.060590 40 H 7.073575 6.440853 7.518577 2.702766 5.604252 41 H 3.371261 5.056072 4.098353 3.176403 4.531536 42 H 3.392062 7.725356 4.622343 6.934255 6.071687 43 H 2.137792 7.847874 3.938387 6.552723 4.573019 44 H 2.798014 5.163448 2.683089 3.642088 2.564054 45 H 4.096692 4.614387 3.792526 2.553048 3.056116 46 H 4.259935 7.311403 6.160077 2.614715 3.063811 47 H 4.433113 8.530627 6.745531 3.861260 2.517165 48 H 3.079326 7.764581 5.621799 3.716566 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324854 0.000000 38 H 4.726925 2.462430 0.000000 39 H 6.304285 4.964000 4.308053 0.000000 40 H 4.757447 4.302352 4.962822 2.477660 0.000000 41 H 8.185041 8.731376 9.990712 7.242132 5.376640 42 H 11.087235 12.184091 13.834450 11.493624 9.442188 43 H 9.715359 11.115003 13.068758 11.478068 9.187959 44 H 5.965124 7.011266 8.965108 8.253684 6.074929 45 H 4.771737 5.428764 7.244225 6.627732 4.575812 46 H 5.813797 6.860505 8.424263 6.308052 3.967210 47 H 5.432622 7.011657 8.900196 7.514937 5.116633 48 H 6.732041 8.111481 9.907127 8.017521 5.634194 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958045 4.510629 0.000000 45 H 4.539420 7.164354 6.068055 1.773115 0.000000 46 H 3.523771 6.454828 6.092446 4.758596 4.400916 47 H 4.916923 6.925444 6.014078 4.910572 4.845286 48 H 3.563210 5.188128 4.585724 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737404 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431483431 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887397120 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000011 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 78. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2390 71. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 78. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2579 479. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000357 -0.000002972 -0.000001834 2 9 -0.000000550 -0.000001605 -0.000000994 3 9 0.000002134 0.000002573 0.000001277 4 8 0.000000626 0.000000861 0.000000422 5 7 -0.000002043 0.000000626 0.000000885 6 7 -0.000002357 0.000001489 0.000001173 7 7 -0.000002680 0.000002230 0.000001766 8 7 0.000000368 -0.000000931 -0.000000606 9 7 0.000000174 0.000002036 0.000001302 10 6 -0.000002755 0.000002284 0.000002003 11 6 -0.000002540 0.000000980 0.000001180 12 6 -0.000001303 -0.000000306 -0.000000011 13 6 0.000000035 -0.000000156 -0.000000139 14 6 0.000000782 -0.000001242 -0.000001010 15 6 0.000002258 -0.000001207 -0.000001131 16 6 0.000000486 -0.000001748 -0.000001000 17 6 -0.000000284 -0.000002583 -0.000001589 18 6 0.000000089 -0.000001317 -0.000000916 19 6 0.000000042 0.000001521 0.000000831 20 6 0.000000022 -0.000000605 -0.000000486 21 6 -0.000000682 -0.000001050 -0.000000551 22 6 -0.000000655 -0.000000342 -0.000000091 23 6 0.000000168 0.000000721 0.000000475 24 6 0.000000805 0.000001140 0.000000636 25 6 0.000000751 0.000000478 0.000000158 26 6 0.000000557 0.000000124 0.000000005 27 6 0.000001151 0.000001206 0.000000611 28 6 0.000001408 0.000001582 0.000000715 29 6 0.000001129 0.000000789 0.000000333 30 6 0.000000427 -0.000000273 -0.000000206 31 6 0.000000173 -0.000000541 -0.000000462 32 1 -0.000002981 0.000003074 0.000002445 33 1 -0.000002317 0.000000707 0.000000786 34 1 0.000000576 0.000000448 0.000000173 35 1 0.000000346 -0.000002021 -0.000001318 36 1 -0.000000723 -0.000003103 -0.000001869 37 1 -0.000001292 -0.000001867 -0.000000941 38 1 -0.000001223 -0.000000630 -0.000000188 39 1 0.000001399 0.000001998 0.000001023 40 1 0.000001357 0.000000737 0.000000266 41 1 0.000001458 0.000001815 0.000000917 42 1 0.000001354 0.000001081 0.000000464 43 1 0.000000144 -0.000000873 -0.000000571 44 1 -0.000001852 -0.000001086 -0.000000292 45 1 -0.000001690 -0.000000633 -0.000000151 46 1 0.000002729 -0.000000452 -0.000000736 47 1 0.000002737 -0.000001959 -0.000001693 48 1 0.000002598 -0.000000997 -0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 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 0.000000188 RMS 0.000000045 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= 4.09D-12 DEPred=-9.98D-12 R=-4.10D-01 Trust test=-4.10D-01 RLast= 6.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-3.59625218D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278084D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 -0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00001 -0.00001 2.59040 D16 0.54158 -0.00000 0.00000 -0.00001 -0.00001 0.54157 D17 1.48100 0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00608 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11333 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07742 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32950 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02835 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85476 0.00000 0.00000 0.00003 0.00003 2.85479 D74 -0.28469 0.00000 0.00000 0.00003 0.00003 -0.28466 D75 -0.29986 0.00000 0.00000 0.00003 0.00003 -0.29983 D76 2.84388 0.00000 0.00000 0.00003 0.00003 2.84390 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 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 0.000021 0.000004 NO Predicted change in Energy=-1.017739D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995284 7.984994 6.707001 2 9 0 -2.013257 10.796956 2.824106 3 9 0 2.465004 9.474909 0.055339 4 8 0 1.049349 8.394186 4.508635 5 7 0 1.082629 11.161257 5.094714 6 7 0 2.109827 10.877148 5.921980 7 7 0 2.698295 12.493217 4.451689 8 7 0 -0.529510 7.361453 6.476906 9 7 0 3.814723 4.262539 11.911969 10 6 0 3.050882 11.702720 5.498307 11 6 0 1.451408 12.117203 4.223884 12 6 0 -0.144338 10.404385 5.144986 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387560 8.322385 4.373126 15 6 0 -1.376795 7.100106 3.447923 16 6 0 -1.519751 7.874607 5.800606 17 6 0 -2.201346 7.297037 8.062450 18 6 0 -0.888213 7.035641 7.764944 19 6 0 3.015739 4.734964 11.210633 20 6 0 0.111599 6.450096 8.664308 21 6 0 -0.089918 6.416682 10.052584 22 6 0 0.857136 5.851884 10.892020 23 6 0 2.034204 5.314804 10.349165 24 6 0 2.251425 5.349820 8.964343 25 6 0 1.294777 5.913935 8.134132 26 6 0 0.063573 9.644276 2.769433 27 6 0 1.204420 9.322827 2.034225 28 6 0 1.351657 9.799484 0.739532 29 6 0 0.395583 10.598720 0.128777 30 6 0 -0.747997 10.925732 0.851695 31 6 0 -0.893004 10.448035 2.145213 32 1 0 4.024827 11.739399 5.967471 33 1 0 0.788539 12.504021 3.463087 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957265 4.125857 36 1 0 -2.739491 7.104880 8.980150 37 1 0 -0.985597 6.851368 10.484965 38 1 0 0.697375 5.831391 11.965103 39 1 0 3.163180 4.933155 8.548629 40 1 0 1.454068 5.936131 7.061427 41 1 0 1.973104 8.705233 2.482056 42 1 0 0.544974 10.954414 -0.884949 43 1 0 -1.528244 11.547348 0.425290 44 1 0 -0.975345 11.056834 4.874954 45 1 0 -0.275454 10.079371 6.178278 46 1 0 -0.498779 6.482916 3.651681 47 1 0 -2.274105 6.495435 3.601928 48 1 0 -1.346561 7.413055 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893709 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621613 4.241521 4.796236 0.000000 5 N 5.414563 3.856538 5.490904 2.828654 0.000000 6 N 5.919711 5.157817 6.042342 3.047501 1.349156 7 N 7.604429 5.265458 5.337836 4.418633 2.190427 8 N 2.553779 5.229449 7.393939 2.726431 4.352926 9 N 9.344761 12.619557 13.021913 8.917801 10.076290 10 C 7.199899 5.798039 5.910354 3.991489 2.080886 11 C 6.558512 3.963121 5.038438 3.755475 1.344683 12 C 4.052312 3.005571 5.794575 2.422959 1.442509 13 C 4.016606 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744879 3.802753 5.648782 2.947189 5.025300 16 C 1.735205 4.200384 7.172679 2.922229 4.251204 17 C 1.714895 6.302782 9.520072 4.939672 5.875725 18 C 2.541705 6.310714 8.753977 4.025338 5.294815 19 C 8.183996 11.505320 12.133052 7.885009 9.079572 20 C 3.979910 7.584073 9.423500 4.682785 5.989987 21 C 4.700392 8.668156 10.762216 5.995317 6.961777 22 C 6.075004 9.888586 11.538856 6.873707 7.864417 23 C 6.759513 10.151968 11.111026 6.675652 7.918066 24 C 6.290285 9.249936 9.819996 5.528697 7.079048 25 C 4.972989 7.936206 8.906002 4.399558 6.067740 26 C 5.254928 2.375896 3.627928 2.357817 2.957472 27 C 6.423562 3.626350 2.351210 2.647475 3.572290 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848730 3.620304 2.356024 4.946770 5.044701 30 C 6.926965 2.346885 3.614200 4.797122 4.627080 31 C 5.594288 1.355584 4.073177 3.684670 3.620963 32 H 7.995275 6.872220 6.520296 4.708729 3.122896 33 H 6.727696 3.342518 4.857859 4.248756 2.133473 34 H 4.076000 4.769019 5.747059 0.978935 3.238997 35 H 2.859139 2.265272 6.244623 3.361279 4.105007 36 H 2.450967 7.214965 10.599814 6.001005 6.794072 37 H 4.426845 8.678278 11.294543 6.499062 7.204687 38 H 6.776531 10.749986 12.579436 7.892447 8.703915 39 H 7.115616 9.692772 9.656653 5.724384 7.419399 40 H 4.911231 7.321534 7.913925 3.566873 5.595344 41 H 6.561538 4.514795 2.592937 2.248799 3.694724 42 H 8.887553 4.508484 2.599922 5.991654 6.007348 43 H 7.369021 2.559813 4.514188 5.767159 5.363697 44 H 4.107646 2.313175 6.129207 3.365007 2.072307 45 H 3.473246 3.845174 6.735419 2.717105 2.046700 46 H 4.221819 4.646447 5.538024 2.604615 5.144908 47 H 3.518574 4.379056 6.626818 3.933538 5.938516 48 H 4.646177 3.474806 4.927621 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431045 6.391809 0.000000 9 N 9.085136 11.164508 7.616794 0.000000 10 C 1.321610 1.358164 5.711695 9.852655 0.000000 11 C 2.203357 1.322124 5.622926 11.242227 2.086688 12 C 2.430738 3.595059 3.343920 9.959342 3.466979 13 C 3.268104 4.342751 2.936114 9.932267 4.233654 14 C 4.599727 5.839198 2.466887 10.018995 5.691438 15 C 5.704694 6.833707 3.156094 10.326845 6.707641 16 C 4.712093 6.398675 1.304333 8.879888 5.969633 17 C 5.998752 8.002772 2.305024 7.760159 7.319206 18 C 5.209793 7.322967 1.376178 6.856057 6.514273 19 C 8.155792 10.294395 6.471121 1.163372 9.010079 20 C 5.577819 7.807461 2.454856 5.389419 6.800956 21 C 6.465023 8.721722 3.724421 4.831549 7.651684 22 C 7.178009 9.432657 4.867732 3.509080 8.254510 23 C 7.109526 9.314013 5.075016 2.592271 8.085167 24 C 6.310894 8.461197 4.238822 3.509214 7.280925 25 C 5.494671 7.669237 2.858274 4.832110 6.598599 26 C 3.955463 4.229446 4.394131 11.252564 4.539599 27 C 4.283727 4.257601 5.156638 11.401317 4.590553 28 C 5.347331 4.780140 6.511547 12.710146 5.399593 29 C 6.047921 5.251587 7.185710 13.808741 6.091082 30 C 5.820422 5.224356 6.662943 13.694752 6.051957 31 C 4.844079 4.732867 5.331292 12.482491 5.326510 32 H 2.100660 2.150703 6.337817 9.554300 1.081679 33 H 3.230893 2.150493 6.104618 12.184557 3.146807 34 H 3.245666 4.995455 1.870688 8.083820 4.361172 35 H 5.084543 6.084250 3.317759 10.924785 6.118691 36 H 6.862820 8.894417 3.349041 7.722188 8.172624 37 H 6.827107 9.044442 4.066047 5.637504 8.043354 38 H 7.998376 10.238896 5.828091 3.490270 9.046046 39 H 6.583304 8.611363 4.881048 3.490887 7.425906 40 H 5.112926 7.166185 2.511531 5.648129 6.184392 41 H 4.070502 4.330610 4.901800 10.585479 4.386833 42 H 6.984914 5.956880 8.262009 14.806539 6.898224 43 H 6.625582 5.913560 7.425715 14.613677 6.835791 44 H 3.262949 3.967112 4.052266 10.891593 4.125074 45 H 2.528182 4.201303 2.746052 9.134566 3.763261 46 H 5.591812 6.854561 2.958828 9.579600 6.576965 47 H 6.618226 7.837107 3.472621 10.541179 7.685542 48 H 6.028581 6.809860 4.157302 11.270446 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325130 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811377 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953196 2.505704 1.501892 2.481009 17 C 7.163183 4.732703 4.781183 3.914677 4.691750 18 C 6.620816 4.331970 4.226437 3.661897 4.345059 19 C 10.283931 8.883720 8.850379 8.888764 9.227563 20 C 7.323151 5.299766 5.225424 4.916013 5.463378 21 C 8.297311 6.323705 6.461975 6.129586 6.763481 22 C 9.169046 7.399771 7.522652 7.323798 7.871663 23 C 9.172314 7.598247 7.554881 7.514456 7.902490 24 C 8.301172 6.773167 6.532754 6.569446 6.830693 25 C 7.334515 5.583027 5.284152 5.209677 5.523120 26 C 3.186987 2.502848 1.520204 2.534762 3.001301 27 C 3.558672 3.558898 2.529422 3.631763 3.688049 28 C 4.185986 4.691688 3.804271 4.784155 4.697497 29 C 4.493379 5.048924 4.347065 5.135737 5.137933 30 C 4.198647 4.366756 3.844404 4.425713 4.665962 31 C 3.550107 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596352 7.553058 33 H 1.080664 2.847370 3.527434 4.801006 5.821614 34 H 4.367840 2.664206 1.921353 2.471336 3.047985 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081403 5.685950 5.839992 4.953252 5.697587 37 H 8.536342 6.468926 6.753578 6.299209 7.052295 38 H 10.000323 8.254377 8.482536 8.257731 8.857436 39 H 8.558278 7.242846 6.880255 7.044923 7.164094 40 H 6.801273 5.117904 4.578756 4.582141 4.735613 41 H 3.866222 3.802878 2.723067 3.875150 3.838119 42 H 5.317319 6.094080 5.431388 6.189477 6.109229 43 H 4.861314 5.049465 4.694528 5.099568 5.379332 44 H 2.727160 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989644 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760450 2.481929 3.717060 1.403020 26 C 3.850539 6.217348 5.715419 10.201494 6.704822 27 C 4.868683 7.214053 6.515480 10.418053 7.307861 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977099 8.523773 12.808449 9.494578 30 C 5.864869 8.202111 7.933819 12.641159 9.044730 31 C 4.514116 6.830391 6.574636 11.406108 7.713063 32 H 6.760681 7.930243 7.035213 8.807446 7.110767 33 H 5.676589 7.563480 7.156861 11.195674 8.010053 34 H 2.411573 4.130464 3.107317 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611673 2.942314 37 H 4.824474 2.746861 2.727994 4.584370 2.163250 38 H 6.862317 5.077539 4.648187 2.673236 3.408985 39 H 6.175241 5.882384 4.631241 2.673440 3.409786 40 H 3.767088 4.026929 2.681443 4.593204 2.153046 41 H 4.889044 7.109841 6.235671 9.645630 6.838939 42 H 7.644930 10.048613 9.603722 13.823507 10.567167 43 H 6.510232 8.766095 8.639194 13.541786 9.826112 44 H 3.358538 5.079300 4.952740 9.799776 6.063224 45 H 2.559667 3.873054 3.486729 8.044826 4.416083 46 H 2.756278 4.797542 4.168465 8.517331 5.049759 47 H 2.702842 4.532562 4.420772 9.432609 5.596547 48 H 3.435154 5.726781 5.396695 10.188783 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410826 1.386597 0.000000 26 C 7.967761 8.999355 8.948746 7.848946 6.649158 27 C 8.626417 9.519904 9.267740 8.056521 6.988389 28 C 10.012714 10.904178 10.626536 9.394499 8.353493 29 C 10.779940 11.772547 11.621582 10.443291 9.318877 30 C 10.267471 11.363472 11.376515 10.290888 9.073308 31 C 8.911974 10.034651 10.110561 9.076330 7.823785 32 H 7.870870 8.303510 8.027281 7.276876 6.788493 33 H 9.013814 9.972195 10.032676 9.142562 8.093465 34 H 5.029117 5.919988 5.767524 4.660863 3.470306 35 H 6.798028 8.064152 8.383623 7.524475 6.151316 36 H 2.940062 4.261568 5.278895 5.290531 4.290619 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173520 8.950669 8.566805 7.304540 6.340145 42 H 11.858488 12.838624 12.658133 11.460018 10.359173 43 H 11.003514 12.152398 12.248222 11.207617 9.956457 44 H 7.008769 8.164225 8.485003 7.726911 6.498085 45 H 5.334787 6.432244 6.740320 6.042840 4.862288 46 H 6.414290 7.393187 7.255120 6.088670 4.861373 47 H 6.810863 7.960168 8.092010 7.109737 5.797926 48 H 7.817832 8.910151 8.888498 7.764006 6.487890 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409708 6.183887 6.968710 7.043654 33 H 3.030656 3.512065 3.879352 3.860337 3.416329 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062527 4.102169 36 H 7.271775 8.289728 9.586771 10.019102 9.199823 37 H 8.272274 9.072998 10.446416 11.099591 10.462159 38 H 9.974976 10.538954 11.924231 12.763899 12.310534 39 H 8.074734 8.095889 9.377887 10.519131 10.509570 40 H 5.839951 6.066696 7.409612 8.421506 8.264743 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740054 3.978429 4.908929 4.961401 4.031810 45 H 3.453184 4.464926 5.683818 6.108721 5.414066 46 H 3.329985 3.685396 4.785849 5.490954 5.257437 47 H 4.009113 4.748892 5.679454 6.002246 5.433260 48 H 2.665062 3.207688 3.966854 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989118 4.939226 0.000000 35 H 2.822376 7.099864 4.712156 3.477652 0.000000 36 H 7.829595 8.735617 8.487385 5.170399 5.219458 37 H 9.082733 8.330963 9.187318 5.557959 6.815587 38 H 10.966902 9.052518 10.808171 6.942230 8.936792 39 H 9.373914 7.330060 9.424418 4.961396 8.060586 40 H 7.073555 6.440766 7.518521 2.702735 5.604247 41 H 3.371261 5.056071 4.098342 3.176402 4.531535 42 H 3.392062 7.725364 4.622340 6.934254 6.071689 43 H 2.137792 7.847882 3.938390 6.552724 4.573022 44 H 2.798018 5.163449 2.683096 3.642086 2.564056 45 H 4.096694 4.614385 3.792528 2.553044 3.056115 46 H 4.259933 7.311396 6.160069 2.614719 3.063811 47 H 4.433114 8.530622 6.745529 3.861262 2.517166 48 H 3.079326 7.764581 5.621796 3.716571 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324839 0.000000 38 H 4.726919 2.462429 0.000000 39 H 6.304294 4.963999 4.308053 0.000000 40 H 4.757457 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731396 9.990728 7.242110 5.376613 42 H 11.087236 12.184112 13.834466 11.493605 9.442167 43 H 9.715363 11.115024 13.068773 11.478050 9.187941 44 H 5.965131 7.011296 8.965125 8.253649 6.074892 45 H 4.771746 5.428798 7.244244 6.627692 4.575766 46 H 5.813795 6.860504 8.424266 6.308074 3.967235 47 H 5.432613 7.011643 8.900188 7.514961 5.116662 48 H 6.732036 8.111480 9.907129 8.017536 5.634210 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510633 0.000000 45 H 4.539419 7.164355 6.068057 1.773115 0.000000 46 H 3.523765 6.454823 6.092444 4.758597 4.400915 47 H 4.916920 6.925444 6.014080 4.910574 4.845285 48 H 3.563211 5.188127 4.585723 4.419879 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8433180484 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7889094189 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000011 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1499. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2910 2774. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1499. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2427 95. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000072 -0.000003063 -0.000001914 2 9 -0.000000482 -0.000001649 -0.000000894 3 9 0.000002085 0.000002598 0.000001295 4 8 0.000000622 0.000000629 0.000000315 5 7 -0.000002052 0.000000751 0.000000688 6 7 -0.000002172 0.000001414 0.000001397 7 7 -0.000002984 0.000002102 0.000001914 8 7 0.000000516 -0.000000827 -0.000000673 9 7 0.000000163 0.000002042 0.000001280 10 6 -0.000002711 0.000002330 0.000001846 11 6 -0.000002276 0.000001257 0.000001053 12 6 -0.000001553 -0.000000414 0.000000028 13 6 0.000000218 -0.000000198 -0.000000130 14 6 0.000000738 -0.000001385 -0.000000910 15 6 0.000002344 -0.000001140 -0.000001124 16 6 0.000000260 -0.000001517 -0.000001185 17 6 -0.000000449 -0.000002479 -0.000001497 18 6 -0.000000046 -0.000001419 -0.000000840 19 6 -0.000000006 0.000001542 0.000000802 20 6 0.000000058 -0.000000689 -0.000000346 21 6 -0.000000673 -0.000000992 -0.000000466 22 6 -0.000000527 -0.000000374 -0.000000144 23 6 0.000000089 0.000000749 0.000000503 24 6 0.000000814 0.000001121 0.000000679 25 6 0.000000850 0.000000380 0.000000144 26 6 0.000000439 0.000000176 0.000000022 27 6 0.000001186 0.000001253 0.000000557 28 6 0.000001512 0.000001498 0.000000747 29 6 0.000001092 0.000000831 0.000000324 30 6 0.000000454 -0.000000263 -0.000000279 31 6 0.000000130 -0.000000612 -0.000000320 32 1 -0.000003050 0.000003078 0.000002457 33 1 -0.000002315 0.000000640 0.000000834 34 1 0.000000534 0.000000458 0.000000217 35 1 0.000000356 -0.000001995 -0.000001343 36 1 -0.000000662 -0.000003143 -0.000001852 37 1 -0.000001296 -0.000001807 -0.000000962 38 1 -0.000001223 -0.000000593 -0.000000211 39 1 0.000001363 0.000001961 0.000001006 40 1 0.000001322 0.000000719 0.000000196 41 1 0.000001450 0.000001828 0.000000905 42 1 0.000001355 0.000001084 0.000000455 43 1 0.000000138 -0.000000872 -0.000000581 44 1 -0.000001836 -0.000000983 -0.000000401 45 1 -0.000001740 -0.000000613 -0.000000069 46 1 0.000002707 -0.000000456 -0.000000745 47 1 0.000002730 -0.000001963 -0.000001703 48 1 0.000002602 -0.000001000 -0.000001072 ------------------------------------------------------------------- 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 0.000000196 RMS 0.000000047 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= 1.50D-11 DEPred=-1.02D-11 R=-1.47D+00 Trust test=-1.47D+00 RLast= 6.14D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-3.85014899D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278073D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00001 0.00001 2.59041 D16 0.54157 0.00000 0.00000 0.00001 0.00001 0.54158 D17 1.48099 0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94595 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00608 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11333 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07742 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32950 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02835 D73 2.85479 -0.00000 0.00000 -0.00003 -0.00003 2.85476 D74 -0.28466 -0.00000 0.00000 -0.00003 -0.00003 -0.28469 D75 -0.29983 -0.00000 0.00000 -0.00003 -0.00003 -0.29986 D76 2.84390 -0.00000 0.00000 -0.00003 -0.00003 2.84388 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 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 0.000022 0.000004 NO Predicted change in Energy=-1.082319D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995279 7.985002 6.707003 2 9 0 -2.013258 10.796946 2.824103 3 9 0 2.465015 9.474919 0.055346 4 8 0 1.049352 8.394188 4.508638 5 7 0 1.082621 11.161265 5.094713 6 7 0 2.109821 10.877161 5.921978 7 7 0 2.698275 12.493240 4.451693 8 7 0 -0.529508 7.361450 6.476905 9 7 0 3.814716 4.262515 11.911962 10 6 0 3.050869 11.702742 5.498307 11 6 0 1.451390 12.117217 4.223887 12 6 0 -0.144343 10.404385 5.144985 13 6 0 -0.083826 9.167761 4.205480 14 6 0 -1.387556 8.322380 4.373125 15 6 0 -1.376784 7.100100 3.447924 16 6 0 -1.519748 7.874606 5.800606 17 6 0 -2.201341 7.297046 8.062453 18 6 0 -0.888210 7.035643 7.764945 19 6 0 3.015734 4.734946 11.210627 20 6 0 0.111601 6.450095 8.664308 21 6 0 -0.089899 6.416713 10.052587 22 6 0 0.857152 5.851910 10.892021 23 6 0 2.034201 5.314791 10.349161 24 6 0 2.251404 5.349775 8.964336 25 6 0 1.294759 5.913896 8.134126 26 6 0 0.063577 9.644274 2.769434 27 6 0 1.204427 9.322831 2.034229 28 6 0 1.351665 9.799488 0.739536 29 6 0 0.395588 10.598720 0.128779 30 6 0 -0.747994 10.925727 0.851694 31 6 0 -0.893003 10.448030 2.145212 32 1 0 4.024814 11.739429 5.967471 33 1 0 0.788518 12.504031 3.463091 34 1 0 0.848975 7.941035 5.352922 35 1 0 -2.242247 8.957258 4.125852 36 1 0 -2.739484 7.104892 8.980155 37 1 0 -0.985563 6.851430 10.484970 38 1 0 0.697405 5.831443 11.965107 39 1 0 3.163144 4.933080 8.548618 40 1 0 1.454035 5.936068 7.061419 41 1 0 1.973113 8.705240 2.482061 42 1 0 0.544980 10.954415 -0.884947 43 1 0 -1.528243 11.547340 0.425287 44 1 0 -0.975351 11.056831 4.874949 45 1 0 -0.275460 10.079374 6.178278 46 1 0 -0.498768 6.482912 3.651687 47 1 0 -2.274094 6.495428 3.601926 48 1 0 -1.346547 7.413048 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893701 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621610 4.241520 4.796238 0.000000 5 N 5.414553 3.856534 5.490901 2.828658 0.000000 6 N 5.919703 5.157813 6.042335 3.047504 1.349156 7 N 7.604419 5.265453 5.337841 4.418645 2.190427 8 N 2.553779 5.229447 7.393939 2.726430 4.352931 9 N 9.344760 12.619558 13.021912 8.917800 10.076308 10 C 7.199891 5.798035 5.910351 3.991497 2.080886 11 C 6.558501 3.963117 5.038443 3.755485 1.344683 12 C 4.052301 3.005568 5.794574 2.422961 1.442510 13 C 4.016602 2.878394 4.880015 1.405139 2.474953 14 C 2.854047 2.985707 5.900328 2.441730 3.831675 15 C 3.744886 3.802752 5.648785 2.947188 5.025300 16 C 1.735204 4.200380 7.172681 2.922228 4.251203 17 C 1.714895 6.302776 9.520072 4.939668 5.875719 18 C 2.541704 6.310710 8.753977 4.025335 5.294816 19 C 8.183995 11.505320 12.133052 7.885009 9.079588 20 C 3.979910 7.584071 9.423500 4.682784 5.989993 21 C 4.700393 8.668145 10.762205 5.995304 6.961759 22 C 6.075005 9.888577 11.538846 6.873696 7.864406 23 C 6.759512 10.151967 11.111026 6.675651 7.918080 24 C 6.290283 9.249945 9.820007 5.528708 7.079086 25 C 4.972986 7.936215 8.906014 4.399572 6.067777 26 C 5.254924 2.375896 3.627928 2.357818 2.957471 27 C 6.423561 3.626350 2.351210 2.647476 3.572288 28 C 7.602561 4.082040 1.346480 4.033906 4.571038 29 C 7.848727 3.620304 2.356024 4.946771 5.044697 30 C 6.926961 2.346885 3.614200 4.797123 4.627076 31 C 5.594283 1.355584 4.073177 3.684670 3.620959 32 H 7.995268 6.872215 6.520292 4.708737 3.122896 33 H 6.727682 3.342513 4.857869 4.248767 2.133473 34 H 4.075997 4.769018 5.747060 0.978935 3.239004 35 H 2.859139 2.265269 6.244623 3.361279 4.105007 36 H 2.450968 7.214960 10.599814 6.001002 6.794064 37 H 4.426847 8.678257 11.294522 6.499040 7.204646 38 H 6.776533 10.749971 12.579419 7.892430 8.703891 39 H 7.115613 9.692788 9.656674 5.724405 7.419456 40 H 4.911226 7.321551 7.913950 3.566904 5.595406 41 H 6.561538 4.514795 2.592937 2.248800 3.694723 42 H 8.887550 4.508484 2.599922 5.991654 6.007343 43 H 7.369016 2.559814 4.514188 5.767159 5.363692 44 H 4.107634 2.313170 6.129204 3.365008 2.072306 45 H 3.473234 3.845171 6.735418 2.717108 2.046701 46 H 4.221824 4.646447 5.538031 2.604615 5.144910 47 H 3.518585 4.379053 6.626821 3.933537 5.938517 48 H 4.646183 3.474806 4.927622 3.338422 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431053 6.391818 0.000000 9 N 9.085159 11.164537 7.616792 0.000000 10 C 1.321610 1.358164 5.711705 9.852686 0.000000 11 C 2.203357 1.322123 5.622933 11.242249 2.086688 12 C 2.430739 3.595059 3.343922 9.959352 3.466979 13 C 3.268104 4.342755 2.936114 9.932268 4.233656 14 C 4.599728 5.839200 2.466886 10.018993 5.691441 15 C 5.704695 6.833712 3.156090 10.326834 6.707644 16 C 4.712095 6.398676 1.304333 8.879887 5.969635 17 C 5.998748 8.002765 2.305024 7.760158 7.319201 18 C 5.209797 7.322970 1.376178 6.856056 6.514277 19 C 8.155814 10.294421 6.471120 1.163372 9.010107 20 C 5.577829 7.807472 2.454856 5.389418 6.800968 21 C 6.465006 8.721704 3.724418 4.831549 7.651666 22 C 7.177999 9.432647 4.867729 3.509079 8.254501 23 C 7.109545 9.314035 5.075015 2.592271 8.085191 24 C 6.310942 8.461249 4.238823 3.509213 7.280982 25 C 5.494719 7.669286 2.858277 4.832110 6.598652 26 C 3.955459 4.229449 4.394130 11.252564 4.539598 27 C 4.283722 4.257606 5.156638 11.401317 4.590551 28 C 5.347325 4.780143 6.511547 12.710146 5.399590 29 C 6.047915 5.251586 7.185710 13.808741 6.091076 30 C 5.820416 5.224352 6.662943 13.694752 6.051952 31 C 4.844075 4.732865 5.331291 12.482492 5.326506 32 H 2.100660 2.150703 6.337828 9.554336 1.081679 33 H 3.230893 2.150493 6.104622 12.184576 3.146808 34 H 3.245673 4.995468 1.870687 8.083819 4.361183 35 H 5.084544 6.084250 3.317759 10.924784 6.118692 36 H 6.862814 8.894408 3.349041 7.722185 8.172618 37 H 6.827064 9.044397 4.066041 5.637505 8.043309 38 H 7.998350 10.238868 5.828087 3.490270 9.046019 39 H 6.583375 8.611441 4.881050 3.490886 7.425990 40 H 5.113001 7.166262 2.511536 5.648129 6.184474 41 H 4.070498 4.330618 4.901801 10.585478 4.386834 42 H 6.984907 5.956877 8.262009 14.806539 6.898217 43 H 6.625576 5.913554 7.425714 14.613678 6.835784 44 H 3.262950 3.967108 4.052269 10.891604 4.125073 45 H 2.528185 4.201303 2.746057 9.134578 3.763263 46 H 5.591814 6.854571 2.958822 9.579585 6.576971 47 H 6.618228 7.837111 3.472619 10.541168 7.685546 48 H 6.028579 6.809863 4.157298 11.270434 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953194 2.505703 1.501892 2.481010 17 C 7.163175 4.732696 4.781180 3.914677 4.691754 18 C 6.620817 4.331969 4.226435 3.661896 4.345058 19 C 10.283951 8.883729 8.850380 8.888762 9.227553 20 C 7.323159 5.299769 5.225423 4.916012 5.463374 21 C 8.297293 6.323690 6.461963 6.129582 6.763480 22 C 9.169036 7.399760 7.522642 7.323794 7.871660 23 C 9.172331 7.598254 7.554882 7.514454 7.902482 24 C 8.301214 6.773192 6.532766 6.569447 6.830680 25 C 7.334556 5.583053 5.284165 5.209678 5.523108 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558678 3.558897 2.529422 3.631765 3.688051 28 C 4.185990 4.691686 3.804271 4.784156 4.697499 29 C 4.493379 5.048922 4.347064 5.135737 5.137934 30 C 4.198645 4.366754 3.844404 4.425712 4.665963 31 C 3.550106 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596356 7.553062 33 H 1.080664 2.847369 3.527439 4.801007 5.821618 34 H 4.367851 2.664210 1.921354 2.471335 3.047981 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081393 5.685942 5.839989 4.953253 5.697591 37 H 8.536300 6.468893 6.753556 6.299202 7.052298 38 H 10.000298 8.254357 8.482521 8.257726 8.857435 39 H 8.558343 7.242884 6.880276 7.044926 7.164077 40 H 6.801338 5.117948 4.578782 4.582145 4.735594 41 H 3.866230 3.802877 2.723067 3.875151 3.838121 42 H 5.317318 6.094078 5.431388 6.189477 6.109230 43 H 4.861309 5.049462 4.694528 5.099566 5.379332 44 H 2.727155 1.090495 2.193534 2.810509 4.225312 45 H 3.309752 1.091109 2.181672 2.753609 4.188534 46 H 5.989651 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726344 6.610086 5.692689 0.000000 20 C 3.590448 2.535598 1.466745 4.226046 0.000000 21 C 4.716913 3.032129 2.500736 3.716767 1.403224 22 C 5.971890 4.410132 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942894 3.760036 2.451130 2.424764 25 C 4.148633 3.760447 2.481928 3.717060 1.403020 26 C 3.850538 6.217345 5.715417 10.201494 6.704821 27 C 4.868683 7.214052 6.515479 10.418052 7.307861 28 C 6.128997 8.515350 7.874786 11.749999 8.692422 29 C 6.577152 8.977097 8.523772 12.808449 9.494577 30 C 5.864867 8.202108 7.933817 12.641159 9.044729 31 C 4.514113 6.830387 6.574634 11.406108 7.713062 32 H 6.760684 7.930240 7.035220 8.807480 7.110782 33 H 5.676587 7.563470 7.156860 11.195691 8.010058 34 H 2.411572 4.130460 3.107314 7.020439 3.705657 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611670 2.942312 37 H 4.824470 2.746867 2.727993 4.584371 2.163249 38 H 6.862315 5.077542 4.648186 2.673236 3.408984 39 H 6.175243 5.882380 4.631240 2.673440 3.409785 40 H 3.767090 4.026923 2.681442 4.593205 2.153046 41 H 4.889045 7.109841 6.235670 9.645629 6.838938 42 H 7.644929 10.048611 9.603721 13.823507 10.567166 43 H 6.510230 8.766091 8.639191 13.541787 9.826111 44 H 3.358535 5.079292 4.952739 9.799786 6.063227 45 H 2.559666 3.873045 3.486728 8.044837 4.416087 46 H 2.756277 4.797544 4.168461 8.517317 5.049752 47 H 2.702844 4.532570 4.420773 9.432599 5.596544 48 H 3.435154 5.726784 5.396693 10.188772 6.502489 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967749 8.999346 8.948746 7.848957 6.649170 27 C 8.626406 9.519894 9.267740 8.056533 6.988401 28 C 10.012702 10.904168 10.626536 9.394510 8.353504 29 C 10.779928 11.772537 11.621582 10.443301 9.318888 30 C 10.267459 11.363463 11.376514 10.290898 9.073319 31 C 8.911962 10.034642 10.110560 9.076340 7.823795 32 H 7.870853 8.303502 8.027310 7.276939 6.788551 33 H 9.013796 9.972183 10.032689 9.142599 8.093500 34 H 5.029105 5.919977 5.767523 4.660874 3.470319 35 H 6.798026 8.064149 8.383623 7.524477 6.151319 36 H 2.940068 4.261571 5.278892 5.290525 4.290612 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173508 8.950659 8.566804 7.304552 6.340158 42 H 11.858477 12.838614 12.658133 11.460028 10.359184 43 H 11.003502 12.152389 12.248222 11.207627 9.956467 44 H 7.008756 8.164217 8.485012 7.726935 6.498109 45 H 5.334772 6.432234 6.740330 6.042869 4.862318 46 H 6.414287 7.393181 7.255108 6.088652 4.861356 47 H 6.810869 7.960171 8.092002 7.109719 5.797908 48 H 7.817830 8.910146 8.888489 7.763993 6.487879 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505317 5.409706 6.183882 6.968703 7.043648 33 H 3.030662 3.512074 3.879361 3.860342 3.416330 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062525 4.102167 36 H 7.271772 8.289727 9.586769 10.019100 9.199820 37 H 8.272253 9.072976 10.446395 11.099569 10.462138 38 H 9.974960 10.538938 11.924215 12.763882 12.310518 39 H 8.074753 8.095910 9.377908 10.519151 10.509589 40 H 5.839975 6.066721 7.409635 8.421527 8.264763 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961397 4.031805 45 H 3.453183 4.464926 5.683818 6.108720 5.414064 46 H 3.329987 3.685401 4.785855 5.490959 5.257440 47 H 4.009112 4.748894 5.679456 6.002246 5.433259 48 H 2.665062 3.207689 3.966855 4.283290 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360998 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989130 4.939236 0.000000 35 H 2.822374 7.099865 4.712154 3.477652 0.000000 36 H 7.829592 8.735612 8.487373 5.170395 5.219459 37 H 9.082712 8.330918 9.187276 5.557938 6.815581 38 H 10.966887 9.052490 10.808146 6.942215 8.936789 39 H 9.373932 7.330155 9.424476 4.961416 8.060590 40 H 7.073576 6.440855 7.518578 2.702767 5.604252 41 H 3.371261 5.056072 4.098353 3.176403 4.531536 42 H 3.392062 7.725356 4.622343 6.934255 6.071687 43 H 2.137792 7.847875 3.938387 6.552723 4.573020 44 H 2.798014 5.163448 2.683089 3.642089 2.564054 45 H 4.096692 4.614387 3.792526 2.553049 3.056116 46 H 4.259935 7.311403 6.160077 2.614715 3.063811 47 H 4.433113 8.530626 6.745531 3.861260 2.517165 48 H 3.079326 7.764581 5.621800 3.716566 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324855 0.000000 38 H 4.726925 2.462430 0.000000 39 H 6.304285 4.964000 4.308053 0.000000 40 H 4.757447 4.302352 4.962821 2.477660 0.000000 41 H 8.185041 8.731375 9.990711 7.242132 5.376641 42 H 11.087235 12.184090 13.834449 11.493625 9.442188 43 H 9.715359 11.115002 13.068758 11.478068 9.187959 44 H 5.965124 7.011265 8.965107 8.253685 6.074930 45 H 4.771737 5.428763 7.244224 6.627733 4.575814 46 H 5.813797 6.860505 8.424263 6.308052 3.967209 47 H 5.432622 7.011658 8.900196 7.514936 5.116632 48 H 6.732041 8.111481 9.907127 8.017520 5.634193 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958045 4.510629 0.000000 45 H 4.539420 7.164354 6.068055 1.773115 0.000000 46 H 3.523771 6.454828 6.092446 4.758596 4.400916 47 H 4.916923 6.925444 6.014078 4.910572 4.845286 48 H 3.563210 5.188128 4.585724 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737404 0.0661750 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431757762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887671453 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000012 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1433 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2427 95. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000356 -0.000002970 -0.000001836 2 9 -0.000000548 -0.000001605 -0.000000996 3 9 0.000002134 0.000002573 0.000001277 4 8 0.000000626 0.000000862 0.000000425 5 7 -0.000002043 0.000000631 0.000000881 6 7 -0.000002351 0.000001485 0.000001182 7 7 -0.000002691 0.000002226 0.000001765 8 7 0.000000367 -0.000000934 -0.000000602 9 7 0.000000166 0.000002041 0.000001296 10 6 -0.000002753 0.000002286 0.000002000 11 6 -0.000002531 0.000000987 0.000001174 12 6 -0.000001309 -0.000000306 -0.000000011 13 6 0.000000034 -0.000000162 -0.000000140 14 6 0.000000781 -0.000001240 -0.000001009 15 6 0.000002256 -0.000001207 -0.000001131 16 6 0.000000482 -0.000001748 -0.000001000 17 6 -0.000000275 -0.000002585 -0.000001594 18 6 0.000000091 -0.000001322 -0.000000902 19 6 0.000000140 0.000001463 0.000000915 20 6 0.000000014 -0.000000599 -0.000000494 21 6 -0.000000700 -0.000001041 -0.000000556 22 6 -0.000000734 -0.000000303 -0.000000072 23 6 0.000000166 0.000000721 0.000000474 24 6 0.000000807 0.000001148 0.000000550 25 6 0.000000741 0.000000486 0.000000139 26 6 0.000000559 0.000000124 0.000000003 27 6 0.000001151 0.000001205 0.000000612 28 6 0.000001410 0.000001581 0.000000715 29 6 0.000001130 0.000000789 0.000000331 30 6 0.000000425 -0.000000272 -0.000000204 31 6 0.000000170 -0.000000539 -0.000000462 32 1 -0.000002981 0.000003073 0.000002445 33 1 -0.000002314 0.000000704 0.000000790 34 1 0.000000578 0.000000450 0.000000170 35 1 0.000000347 -0.000002022 -0.000001317 36 1 -0.000000721 -0.000003102 -0.000001871 37 1 -0.000001285 -0.000001872 -0.000000945 38 1 -0.000001224 -0.000000632 -0.000000175 39 1 0.000001411 0.000001993 0.000001018 40 1 0.000001356 0.000000737 0.000000274 41 1 0.000001458 0.000001815 0.000000916 42 1 0.000001354 0.000001081 0.000000464 43 1 0.000000143 -0.000000873 -0.000000571 44 1 -0.000001855 -0.000001087 -0.000000290 45 1 -0.000001689 -0.000000632 -0.000000150 46 1 0.000002729 -0.000000452 -0.000000736 47 1 0.000002738 -0.000001958 -0.000001693 48 1 0.000002598 -0.000000997 -0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003102 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 0.000000195 RMS 0.000000045 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= -4.68D-11 DEPred=-1.08D-11 R= 4.33D+00 Trust test= 4.33D+00 RLast= 6.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-3.78465494D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278084D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00001 -0.00001 2.59040 D16 0.54158 -0.00000 0.00000 -0.00001 -0.00001 0.54157 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00608 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11333 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07742 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33832 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32950 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02835 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85476 0.00000 0.00000 0.00003 0.00003 2.85479 D74 -0.28469 0.00000 0.00000 0.00003 0.00003 -0.28466 D75 -0.29986 0.00000 0.00000 0.00003 0.00003 -0.29983 D76 2.84388 0.00000 0.00000 0.00003 0.00003 2.84390 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 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 0.000022 0.000004 NO Predicted change in Energy=-1.080225D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995284 7.984994 6.707001 2 9 0 -2.013257 10.796956 2.824106 3 9 0 2.465004 9.474910 0.055339 4 8 0 1.049349 8.394186 4.508635 5 7 0 1.082629 11.161257 5.094714 6 7 0 2.109827 10.877148 5.921980 7 7 0 2.698295 12.493217 4.451689 8 7 0 -0.529510 7.361453 6.476906 9 7 0 3.814723 4.262539 11.911969 10 6 0 3.050882 11.702720 5.498307 11 6 0 1.451408 12.117203 4.223884 12 6 0 -0.144338 10.404385 5.144986 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387560 8.322385 4.373126 15 6 0 -1.376795 7.100106 3.447923 16 6 0 -1.519751 7.874607 5.800606 17 6 0 -2.201346 7.297037 8.062450 18 6 0 -0.888213 7.035641 7.764944 19 6 0 3.015739 4.734964 11.210632 20 6 0 0.111599 6.450096 8.664308 21 6 0 -0.089918 6.416682 10.052584 22 6 0 0.857136 5.851884 10.892020 23 6 0 2.034204 5.314804 10.349165 24 6 0 2.251425 5.349820 8.964343 25 6 0 1.294777 5.913935 8.134132 26 6 0 0.063573 9.644276 2.769433 27 6 0 1.204420 9.322827 2.034225 28 6 0 1.351657 9.799484 0.739532 29 6 0 0.395583 10.598720 0.128777 30 6 0 -0.747997 10.925732 0.851695 31 6 0 -0.893004 10.448035 2.145213 32 1 0 4.024827 11.739399 5.967471 33 1 0 0.788539 12.504020 3.463087 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957265 4.125857 36 1 0 -2.739490 7.104880 8.980150 37 1 0 -0.985597 6.851368 10.484965 38 1 0 0.697375 5.831391 11.965103 39 1 0 3.163180 4.933155 8.548628 40 1 0 1.454067 5.936131 7.061427 41 1 0 1.973104 8.705233 2.482056 42 1 0 0.544974 10.954414 -0.884949 43 1 0 -1.528244 11.547348 0.425290 44 1 0 -0.975345 11.056834 4.874954 45 1 0 -0.275454 10.079371 6.178278 46 1 0 -0.498779 6.482916 3.651681 47 1 0 -2.274105 6.495435 3.601928 48 1 0 -1.346561 7.413055 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893708 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621613 4.241521 4.796236 0.000000 5 N 5.414563 3.856538 5.490904 2.828654 0.000000 6 N 5.919710 5.157817 6.042342 3.047501 1.349156 7 N 7.604429 5.265458 5.337836 4.418633 2.190427 8 N 2.553779 5.229449 7.393939 2.726431 4.352926 9 N 9.344761 12.619557 13.021913 8.917800 10.076290 10 C 7.199899 5.798039 5.910354 3.991489 2.080886 11 C 6.558512 3.963121 5.038438 3.755475 1.344683 12 C 4.052312 3.005571 5.794575 2.422959 1.442509 13 C 4.016606 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744879 3.802753 5.648782 2.947189 5.025300 16 C 1.735205 4.200384 7.172679 2.922229 4.251204 17 C 1.714895 6.302782 9.520072 4.939671 5.875725 18 C 2.541705 6.310714 8.753977 4.025338 5.294815 19 C 8.183996 11.505320 12.133052 7.885009 9.079572 20 C 3.979910 7.584073 9.423500 4.682785 5.989987 21 C 4.700392 8.668157 10.762216 5.995317 6.961777 22 C 6.075004 9.888586 11.538856 6.873707 7.864417 23 C 6.759514 10.151968 11.111026 6.675652 7.918066 24 C 6.290285 9.249936 9.819996 5.528697 7.079048 25 C 4.972989 7.936206 8.906002 4.399558 6.067740 26 C 5.254928 2.375896 3.627928 2.357817 2.957472 27 C 6.423562 3.626350 2.351210 2.647475 3.572290 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848730 3.620304 2.356024 4.946770 5.044701 30 C 6.926965 2.346885 3.614200 4.797122 4.627080 31 C 5.594288 1.355584 4.073177 3.684670 3.620963 32 H 7.995275 6.872220 6.520296 4.708729 3.122896 33 H 6.727696 3.342518 4.857859 4.248756 2.133473 34 H 4.076000 4.769019 5.747059 0.978935 3.238997 35 H 2.859139 2.265272 6.244623 3.361279 4.105007 36 H 2.450967 7.214965 10.599814 6.001005 6.794072 37 H 4.426845 8.678278 11.294543 6.499062 7.204687 38 H 6.776531 10.749986 12.579436 7.892447 8.703915 39 H 7.115616 9.692772 9.656653 5.724384 7.419399 40 H 4.911231 7.321534 7.913925 3.566873 5.595344 41 H 6.561538 4.514795 2.592937 2.248799 3.694724 42 H 8.887553 4.508484 2.599922 5.991653 6.007348 43 H 7.369021 2.559813 4.514188 5.767159 5.363697 44 H 4.107645 2.313175 6.129207 3.365007 2.072307 45 H 3.473246 3.845174 6.735419 2.717105 2.046700 46 H 4.221819 4.646447 5.538024 2.604615 5.144908 47 H 3.518574 4.379056 6.626818 3.933538 5.938516 48 H 4.646177 3.474806 4.927621 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431045 6.391809 0.000000 9 N 9.085136 11.164508 7.616794 0.000000 10 C 1.321610 1.358164 5.711695 9.852655 0.000000 11 C 2.203357 1.322124 5.622926 11.242227 2.086688 12 C 2.430738 3.595059 3.343920 9.959342 3.466979 13 C 3.268104 4.342751 2.936114 9.932266 4.233654 14 C 4.599727 5.839198 2.466887 10.018995 5.691438 15 C 5.704694 6.833707 3.156094 10.326845 6.707641 16 C 4.712093 6.398675 1.304333 8.879888 5.969632 17 C 5.998751 8.002772 2.305024 7.760159 7.319205 18 C 5.209793 7.322966 1.376178 6.856057 6.514272 19 C 8.155792 10.294395 6.471121 1.163372 9.010079 20 C 5.577819 7.807461 2.454856 5.389419 6.800956 21 C 6.465023 8.721722 3.724421 4.831549 7.651684 22 C 7.178009 9.432657 4.867732 3.509079 8.254510 23 C 7.109526 9.314013 5.075016 2.592271 8.085167 24 C 6.310894 8.461197 4.238822 3.509214 7.280925 25 C 5.494671 7.669237 2.858274 4.832110 6.598599 26 C 3.955463 4.229446 4.394131 11.252564 4.539599 27 C 4.283727 4.257601 5.156638 11.401317 4.590553 28 C 5.347331 4.780140 6.511547 12.710146 5.399593 29 C 6.047921 5.251587 7.185710 13.808741 6.091082 30 C 5.820422 5.224356 6.662944 13.694751 6.051957 31 C 4.844079 4.732867 5.331292 12.482491 5.326510 32 H 2.100660 2.150703 6.337817 9.554300 1.081679 33 H 3.230893 2.150493 6.104618 12.184557 3.146808 34 H 3.245666 4.995455 1.870688 8.083820 4.361172 35 H 5.084543 6.084250 3.317759 10.924785 6.118691 36 H 6.862820 8.894416 3.349041 7.722188 8.172624 37 H 6.827107 9.044442 4.066047 5.637504 8.043353 38 H 7.998376 10.238896 5.828091 3.490270 9.046046 39 H 6.583304 8.611363 4.881047 3.490887 7.425906 40 H 5.112926 7.166185 2.511531 5.648129 6.184392 41 H 4.070502 4.330610 4.901800 10.585479 4.386833 42 H 6.984914 5.956880 8.262009 14.806538 6.898224 43 H 6.625582 5.913560 7.425715 14.613677 6.835791 44 H 3.262949 3.967112 4.052266 10.891592 4.125074 45 H 2.528182 4.201303 2.746052 9.134566 3.763261 46 H 5.591812 6.854561 2.958828 9.579600 6.576965 47 H 6.618226 7.837107 3.472621 10.541179 7.685542 48 H 6.028581 6.809860 4.157302 11.270446 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325130 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811377 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953196 2.505704 1.501892 2.481009 17 C 7.163183 4.732703 4.781183 3.914677 4.691750 18 C 6.620816 4.331970 4.226437 3.661897 4.345059 19 C 10.283931 8.883720 8.850378 8.888764 9.227562 20 C 7.323151 5.299766 5.225424 4.916013 5.463378 21 C 8.297311 6.323705 6.461975 6.129586 6.763481 22 C 9.169046 7.399771 7.522652 7.323798 7.871663 23 C 9.172314 7.598247 7.554881 7.514456 7.902490 24 C 8.301172 6.773167 6.532754 6.569446 6.830693 25 C 7.334515 5.583027 5.284152 5.209677 5.523120 26 C 3.186987 2.502848 1.520204 2.534762 3.001301 27 C 3.558672 3.558898 2.529422 3.631763 3.688049 28 C 4.185986 4.691688 3.804271 4.784155 4.697497 29 C 4.493379 5.048924 4.347065 5.135737 5.137933 30 C 4.198647 4.366756 3.844404 4.425713 4.665962 31 C 3.550107 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596352 7.553058 33 H 1.080664 2.847370 3.527434 4.801006 5.821614 34 H 4.367840 2.664206 1.921353 2.471336 3.047985 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081403 5.685950 5.839992 4.953252 5.697587 37 H 8.536342 6.468926 6.753578 6.299209 7.052295 38 H 10.000323 8.254377 8.482536 8.257731 8.857436 39 H 8.558278 7.242846 6.880255 7.044923 7.164094 40 H 6.801273 5.117904 4.578756 4.582141 4.735613 41 H 3.866222 3.802878 2.723067 3.875150 3.838119 42 H 5.317319 6.094080 5.431388 6.189477 6.109229 43 H 4.861314 5.049465 4.694528 5.099568 5.379332 44 H 2.727160 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989644 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217348 5.715419 10.201494 6.704822 27 C 4.868683 7.214053 6.515480 10.418052 7.307861 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977099 8.523773 12.808449 9.494578 30 C 5.864869 8.202111 7.933819 12.641159 9.044730 31 C 4.514116 6.830391 6.574636 11.406107 7.713063 32 H 6.760681 7.930243 7.035213 8.807446 7.110767 33 H 5.676589 7.563480 7.156861 11.195674 8.010053 34 H 2.411573 4.130464 3.107317 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611673 2.942314 37 H 4.824474 2.746861 2.727994 4.584370 2.163250 38 H 6.862317 5.077539 4.648186 2.673236 3.408985 39 H 6.175241 5.882384 4.631241 2.673440 3.409786 40 H 3.767088 4.026929 2.681443 4.593204 2.153046 41 H 4.889044 7.109841 6.235670 9.645630 6.838939 42 H 7.644930 10.048613 9.603722 13.823507 10.567167 43 H 6.510232 8.766095 8.639194 13.541786 9.826112 44 H 3.358538 5.079299 4.952740 9.799776 6.063224 45 H 2.559666 3.873053 3.486729 8.044826 4.416082 46 H 2.756278 4.797542 4.168465 8.517330 5.049759 47 H 2.702842 4.532562 4.420772 9.432608 5.596547 48 H 3.435154 5.726781 5.396695 10.188782 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967761 8.999355 8.948746 7.848946 6.649158 27 C 8.626417 9.519904 9.267740 8.056521 6.988389 28 C 10.012714 10.904178 10.626536 9.394499 8.353493 29 C 10.779940 11.772547 11.621582 10.443291 9.318877 30 C 10.267471 11.363472 11.376515 10.290888 9.073308 31 C 8.911974 10.034651 10.110561 9.076330 7.823785 32 H 7.870870 8.303510 8.027281 7.276876 6.788493 33 H 9.013814 9.972195 10.032676 9.142562 8.093465 34 H 5.029117 5.919987 5.767524 4.660863 3.470306 35 H 6.798029 8.064152 8.383623 7.524475 6.151316 36 H 2.940063 4.261568 5.278895 5.290531 4.290619 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173520 8.950669 8.566805 7.304540 6.340145 42 H 11.858488 12.838624 12.658133 11.460018 10.359173 43 H 11.003514 12.152398 12.248222 11.207617 9.956457 44 H 7.008769 8.164225 8.485003 7.726911 6.498085 45 H 5.334788 6.432244 6.740320 6.042840 4.862288 46 H 6.414290 7.393187 7.255120 6.088670 4.861373 47 H 6.810863 7.960168 8.092010 7.109736 5.797926 48 H 7.817832 8.910151 8.888498 7.764006 6.487890 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409708 6.183887 6.968709 7.043654 33 H 3.030656 3.512065 3.879352 3.860337 3.416329 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062527 4.102169 36 H 7.271775 8.289728 9.586771 10.019102 9.199823 37 H 8.272275 9.072998 10.446416 11.099591 10.462159 38 H 9.974976 10.538954 11.924231 12.763899 12.310534 39 H 8.074734 8.095889 9.377887 10.519131 10.509570 40 H 5.839951 6.066695 7.409612 8.421506 8.264743 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740054 3.978429 4.908929 4.961401 4.031810 45 H 3.453184 4.464926 5.683818 6.108721 5.414066 46 H 3.329984 3.685396 4.785849 5.490954 5.257437 47 H 4.009113 4.748892 5.679454 6.002246 5.433260 48 H 2.665062 3.207688 3.966855 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989118 4.939226 0.000000 35 H 2.822377 7.099864 4.712156 3.477652 0.000000 36 H 7.829595 8.735617 8.487385 5.170399 5.219458 37 H 9.082733 8.330963 9.187318 5.557959 6.815587 38 H 10.966902 9.052518 10.808171 6.942230 8.936792 39 H 9.373914 7.330060 9.424418 4.961396 8.060586 40 H 7.073555 6.440766 7.518521 2.702735 5.604247 41 H 3.371261 5.056071 4.098342 3.176402 4.531535 42 H 3.392062 7.725364 4.622340 6.934254 6.071689 43 H 2.137792 7.847882 3.938390 6.552724 4.573022 44 H 2.798018 5.163449 2.683096 3.642086 2.564056 45 H 4.096694 4.614385 3.792528 2.553044 3.056115 46 H 4.259933 7.311396 6.160069 2.614719 3.063811 47 H 4.433114 8.530622 6.745529 3.861262 2.517166 48 H 3.079326 7.764581 5.621796 3.716571 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324839 0.000000 38 H 4.726919 2.462429 0.000000 39 H 6.304294 4.963999 4.308053 0.000000 40 H 4.757457 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731396 9.990727 7.242110 5.376613 42 H 11.087236 12.184112 13.834466 11.493605 9.442167 43 H 9.715363 11.115024 13.068773 11.478050 9.187941 44 H 5.965131 7.011296 8.965124 8.253649 6.074892 45 H 4.771746 5.428798 7.244243 6.627692 4.575766 46 H 5.813795 6.860504 8.424265 6.308074 3.967234 47 H 5.432613 7.011643 8.900188 7.514961 5.116662 48 H 6.732036 8.111480 9.907129 8.017536 5.634209 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510633 0.000000 45 H 4.539419 7.164355 6.068057 1.773115 0.000000 46 H 3.523765 6.454823 6.092444 4.758597 4.400915 47 H 4.916920 6.925444 6.014080 4.910574 4.845285 48 H 3.563211 5.188127 4.585723 4.419879 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8433293022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7889206725 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000012 -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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2398 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3124 1511. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000069 -0.000003064 -0.000001915 2 9 -0.000000479 -0.000001650 -0.000000894 3 9 0.000002084 0.000002598 0.000001295 4 8 0.000000627 0.000000626 0.000000313 5 7 -0.000002078 0.000000762 0.000000664 6 7 -0.000002141 0.000001401 0.000001430 7 7 -0.000003011 0.000002078 0.000001924 8 7 0.000000519 -0.000000833 -0.000000655 9 7 0.000000092 0.000002083 0.000001217 10 6 -0.000002710 0.000002348 0.000001825 11 6 -0.000002238 0.000001286 0.000001045 12 6 -0.000001570 -0.000000431 0.000000026 13 6 0.000000221 -0.000000200 -0.000000129 14 6 0.000000738 -0.000001387 -0.000000907 15 6 0.000002345 -0.000001139 -0.000001123 16 6 0.000000249 -0.000001509 -0.000001193 17 6 -0.000000430 -0.000002483 -0.000001500 18 6 -0.000000041 -0.000001428 -0.000000820 19 6 0.000000331 0.000001343 0.000001097 20 6 0.000000056 -0.000000690 -0.000000337 21 6 -0.000000681 -0.000000978 -0.000000544 22 6 -0.000000713 -0.000000285 -0.000000083 23 6 -0.000000042 0.000000825 0.000000394 24 6 0.000000830 0.000001136 0.000000465 25 6 0.000000782 0.000000412 0.000000148 26 6 0.000000438 0.000000179 0.000000022 27 6 0.000001190 0.000001253 0.000000554 28 6 0.000001512 0.000001498 0.000000748 29 6 0.000001093 0.000000831 0.000000324 30 6 0.000000457 -0.000000264 -0.000000282 31 6 0.000000123 -0.000000609 -0.000000316 32 1 -0.000003056 0.000003075 0.000002458 33 1 -0.000002317 0.000000636 0.000000838 34 1 0.000000531 0.000000459 0.000000219 35 1 0.000000355 -0.000001994 -0.000001344 36 1 -0.000000660 -0.000003141 -0.000001859 37 1 -0.000001278 -0.000001817 -0.000000956 38 1 -0.000001200 -0.000000608 -0.000000173 39 1 0.000001403 0.000001939 0.000001022 40 1 0.000001332 0.000000713 0.000000211 41 1 0.000001449 0.000001828 0.000000906 42 1 0.000001354 0.000001084 0.000000456 43 1 0.000000138 -0.000000872 -0.000000581 44 1 -0.000001836 -0.000000979 -0.000000404 45 1 -0.000001740 -0.000000614 -0.000000063 46 1 0.000002706 -0.000000455 -0.000000745 47 1 0.000002730 -0.000001963 -0.000001703 48 1 0.000002602 -0.000001000 -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 0.000000218 RMS 0.000000049 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= 2.41D-11 DEPred=-1.08D-11 R=-2.23D+00 Trust test=-2.23D+00 RLast= 6.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-4.08571375D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278073D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09594 -0.00000 0.00000 -0.00001 -0.00001 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00001 0.00001 2.59041 D16 0.54157 0.00000 0.00000 0.00001 0.00001 0.54158 D17 1.48099 -0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94595 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03068 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00608 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11333 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07742 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33832 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32950 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02835 D73 2.85479 -0.00000 0.00000 -0.00003 -0.00003 2.85476 D74 -0.28466 -0.00000 0.00000 -0.00003 -0.00003 -0.28469 D75 -0.29983 -0.00000 0.00000 -0.00003 -0.00003 -0.29986 D76 2.84390 -0.00000 0.00000 -0.00003 -0.00003 2.84388 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.136212D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995278 7.985003 6.707003 2 9 0 -2.013258 10.796946 2.824103 3 9 0 2.465015 9.474919 0.055346 4 8 0 1.049352 8.394188 4.508639 5 7 0 1.082620 11.161265 5.094712 6 7 0 2.109821 10.877162 5.921977 7 7 0 2.698274 12.493241 4.451692 8 7 0 -0.529508 7.361450 6.476905 9 7 0 3.814716 4.262514 11.911962 10 6 0 3.050868 11.702743 5.498306 11 6 0 1.451390 12.117217 4.223886 12 6 0 -0.144343 10.404385 5.144985 13 6 0 -0.083826 9.167761 4.205480 14 6 0 -1.387556 8.322380 4.373125 15 6 0 -1.376784 7.100100 3.447924 16 6 0 -1.519748 7.874606 5.800606 17 6 0 -2.201341 7.297047 8.062453 18 6 0 -0.888210 7.035643 7.764945 19 6 0 3.015734 4.734945 11.210628 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089899 6.416714 10.052587 22 6 0 0.857152 5.851910 10.892022 23 6 0 2.034200 5.314791 10.349161 24 6 0 2.251404 5.349774 8.964336 25 6 0 1.294759 5.913895 8.134126 26 6 0 0.063577 9.644274 2.769434 27 6 0 1.204427 9.322831 2.034229 28 6 0 1.351665 9.799488 0.739536 29 6 0 0.395588 10.598720 0.128779 30 6 0 -0.747994 10.925727 0.851694 31 6 0 -0.893003 10.448030 2.145212 32 1 0 4.024813 11.739430 5.967471 33 1 0 0.788517 12.504032 3.463091 34 1 0 0.848975 7.941035 5.352922 35 1 0 -2.242247 8.957258 4.125852 36 1 0 -2.739484 7.104892 8.980155 37 1 0 -0.985562 6.851432 10.484970 38 1 0 0.697406 5.831444 11.965107 39 1 0 3.163143 4.933078 8.548618 40 1 0 1.454035 5.936067 7.061419 41 1 0 1.973113 8.705240 2.482061 42 1 0 0.544980 10.954415 -0.884947 43 1 0 -1.528243 11.547340 0.425287 44 1 0 -0.975352 11.056830 4.874949 45 1 0 -0.275459 10.079374 6.178278 46 1 0 -0.498768 6.482912 3.651687 47 1 0 -2.274094 6.495428 3.601926 48 1 0 -1.346546 7.413048 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893701 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621610 4.241520 4.796238 0.000000 5 N 5.414553 3.856534 5.490901 2.828658 0.000000 6 N 5.919703 5.157813 6.042335 3.047504 1.349156 7 N 7.604418 5.265453 5.337840 4.418645 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352931 9 N 9.344760 12.619559 13.021913 8.917800 10.076309 10 C 7.199891 5.798035 5.910350 3.991497 2.080886 11 C 6.558500 3.963116 5.038443 3.755485 1.344683 12 C 4.052301 3.005568 5.794574 2.422961 1.442510 13 C 4.016602 2.878394 4.880015 1.405139 2.474953 14 C 2.854047 2.985707 5.900328 2.441730 3.831675 15 C 3.744886 3.802752 5.648785 2.947188 5.025300 16 C 1.735204 4.200380 7.172681 2.922228 4.251204 17 C 1.714895 6.302776 9.520072 4.939668 5.875719 18 C 2.541704 6.310710 8.753977 4.025335 5.294816 19 C 8.183995 11.505321 12.133052 7.885009 9.079589 20 C 3.979910 7.584071 9.423500 4.682784 5.989993 21 C 4.700393 8.668145 10.762204 5.995303 6.961759 22 C 6.075005 9.888576 11.538845 6.873696 7.864406 23 C 6.759512 10.151968 11.111026 6.675651 7.918080 24 C 6.290283 9.249945 9.820008 5.528709 7.079087 25 C 4.972986 7.936215 8.906014 4.399572 6.067779 26 C 5.254924 2.375896 3.627928 2.357818 2.957471 27 C 6.423561 3.626350 2.351210 2.647476 3.572288 28 C 7.602561 4.082040 1.346480 4.033906 4.571037 29 C 7.848727 3.620304 2.356024 4.946771 5.044696 30 C 6.926961 2.346885 3.614200 4.797123 4.627076 31 C 5.594283 1.355584 4.073177 3.684670 3.620959 32 H 7.995268 6.872215 6.520291 4.708737 3.122896 33 H 6.727681 3.342512 4.857869 4.248767 2.133473 34 H 4.075997 4.769018 5.747060 0.978935 3.239004 35 H 2.859139 2.265268 6.244622 3.361279 4.105007 36 H 2.450968 7.214960 10.599814 6.001002 6.794064 37 H 4.426847 8.678256 11.294522 6.499039 7.204646 38 H 6.776533 10.749971 12.579419 7.892430 8.703891 39 H 7.115613 9.692788 9.656675 5.724406 7.419458 40 H 4.911225 7.321551 7.913951 3.566905 5.595407 41 H 6.561538 4.514795 2.592937 2.248800 3.694723 42 H 8.887550 4.508484 2.599922 5.991654 6.007343 43 H 7.369016 2.559814 4.514188 5.767159 5.363692 44 H 4.107633 2.313170 6.129204 3.365008 2.072306 45 H 3.473234 3.845171 6.735418 2.717107 2.046701 46 H 4.221824 4.646447 5.538031 2.604615 5.144910 47 H 3.518586 4.379053 6.626821 3.933537 5.938517 48 H 4.646183 3.474807 4.927622 3.338422 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431053 6.391819 0.000000 9 N 9.085161 11.164539 7.616793 0.000000 10 C 1.321610 1.358164 5.711705 9.852688 0.000000 11 C 2.203357 1.322123 5.622933 11.242250 2.086688 12 C 2.430739 3.595059 3.343923 9.959353 3.466979 13 C 3.268104 4.342755 2.936114 9.932268 4.233656 14 C 4.599728 5.839201 2.466886 10.018993 5.691441 15 C 5.704695 6.833712 3.156090 10.326834 6.707645 16 C 4.712095 6.398677 1.304333 8.879887 5.969635 17 C 5.998748 8.002765 2.305024 7.760158 7.319202 18 C 5.209797 7.322970 1.376178 6.856056 6.514278 19 C 8.155816 10.294423 6.471120 1.163372 9.010109 20 C 5.577830 7.807473 2.454856 5.389419 6.800969 21 C 6.465006 8.721704 3.724417 4.831550 7.651666 22 C 7.177999 9.432648 4.867729 3.509080 8.254502 23 C 7.109546 9.314037 5.075015 2.592271 8.085193 24 C 6.310943 8.461251 4.238823 3.509214 7.280983 25 C 5.494720 7.669288 2.858277 4.832110 6.598654 26 C 3.955459 4.229449 4.394130 11.252565 4.539598 27 C 4.283721 4.257606 5.156638 11.401317 4.590551 28 C 5.347324 4.780143 6.511547 12.710146 5.399589 29 C 6.047914 5.251585 7.185710 13.808742 6.091075 30 C 5.820415 5.224352 6.662943 13.694753 6.051951 31 C 4.844075 4.732865 5.331291 12.482493 5.326506 32 H 2.100660 2.150703 6.337829 9.554339 1.081679 33 H 3.230893 2.150493 6.104622 12.184577 3.146808 34 H 3.245674 4.995469 1.870687 8.083820 4.361184 35 H 5.084544 6.084250 3.317759 10.924785 6.118692 36 H 6.862815 8.894407 3.349041 7.722185 8.172618 37 H 6.827064 9.044396 4.066041 5.637506 8.043308 38 H 7.998350 10.238868 5.828087 3.490270 9.046019 39 H 6.583377 8.611444 4.881051 3.490887 7.425993 40 H 5.113003 7.166264 2.511536 5.648130 6.184477 41 H 4.070498 4.330618 4.901802 10.585478 4.386834 42 H 6.984906 5.956877 8.262009 14.806539 6.898217 43 H 6.625575 5.913553 7.425714 14.613678 6.835783 44 H 3.262950 3.967108 4.052268 10.891604 4.125073 45 H 2.528185 4.201303 2.746057 9.134579 3.763263 46 H 5.591814 6.854571 2.958822 9.579585 6.576972 47 H 6.618228 7.837111 3.472619 10.541168 7.685546 48 H 6.028579 6.809863 4.157298 11.270434 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953194 2.505703 1.501892 2.481010 17 C 7.163175 4.732696 4.781180 3.914677 4.691754 18 C 6.620818 4.331969 4.226435 3.661896 4.345058 19 C 10.283952 8.883730 8.850380 8.888762 9.227553 20 C 7.323159 5.299769 5.225423 4.916012 5.463374 21 C 8.297293 6.323689 6.461963 6.129582 6.763480 22 C 9.169036 7.399760 7.522642 7.323794 7.871660 23 C 9.172332 7.598254 7.554882 7.514454 7.902482 24 C 8.301215 6.773192 6.532766 6.569447 6.830680 25 C 7.334557 5.583053 5.284166 5.209678 5.523107 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558678 3.558897 2.529422 3.631765 3.688051 28 C 4.185990 4.691686 3.804271 4.784156 4.697499 29 C 4.493379 5.048922 4.347064 5.135737 5.137934 30 C 4.198645 4.366753 3.844404 4.425712 4.665963 31 C 3.550106 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596356 7.553062 33 H 1.080664 2.847369 3.527439 4.801007 5.821618 34 H 4.367852 2.664210 1.921354 2.471335 3.047981 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081393 5.685942 5.839989 4.953253 5.697592 37 H 8.536299 6.468892 6.753555 6.299202 7.052298 38 H 10.000297 8.254357 8.482521 8.257726 8.857435 39 H 8.558345 7.242885 6.880276 7.044926 7.164077 40 H 6.801340 5.117948 4.578783 4.582145 4.735594 41 H 3.866230 3.802877 2.723067 3.875151 3.838121 42 H 5.317318 6.094077 5.431388 6.189477 6.109231 43 H 4.861309 5.049462 4.694528 5.099566 5.379332 44 H 2.727155 1.090495 2.193534 2.810509 4.225312 45 H 3.309752 1.091109 2.181672 2.753609 4.188534 46 H 5.989652 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233531 2.815952 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590448 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032129 2.500736 3.716767 1.403224 22 C 5.971890 4.410132 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942894 3.760036 2.451131 2.424764 25 C 4.148633 3.760447 2.481928 3.717060 1.403020 26 C 3.850538 6.217345 5.715417 10.201495 6.704821 27 C 4.868684 7.214052 6.515479 10.418053 7.307861 28 C 6.128997 8.515350 7.874786 11.749999 8.692422 29 C 6.577151 8.977097 8.523772 12.808450 9.494577 30 C 5.864867 8.202108 7.933817 12.641160 9.044729 31 C 4.514113 6.830386 6.574633 11.406109 7.713062 32 H 6.760685 7.930240 7.035220 8.807482 7.110783 33 H 5.676587 7.563470 7.156860 11.195692 8.010058 34 H 2.411572 4.130460 3.107314 7.020439 3.705658 35 H 2.121070 4.272563 4.332322 9.781019 5.694211 36 H 3.491382 1.081063 2.215569 6.611670 2.942312 37 H 4.824470 2.746867 2.727993 4.584372 2.163249 38 H 6.862315 5.077543 4.648186 2.673237 3.408985 39 H 6.175243 5.882380 4.631240 2.673440 3.409785 40 H 3.767090 4.026923 2.681442 4.593205 2.153046 41 H 4.889045 7.109841 6.235671 9.645630 6.838939 42 H 7.644929 10.048611 9.603721 13.823507 10.567166 43 H 6.510230 8.766091 8.639191 13.541788 9.826111 44 H 3.358535 5.079292 4.952739 9.799787 6.063227 45 H 2.559666 3.873045 3.486728 8.044838 4.416087 46 H 2.756277 4.797544 4.168461 8.517317 5.049752 47 H 2.702844 4.532570 4.420773 9.432599 5.596544 48 H 3.435154 5.726784 5.396693 10.188772 6.502489 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967749 8.999346 8.948746 7.848957 6.649170 27 C 8.626405 9.519894 9.267740 8.056533 6.988401 28 C 10.012702 10.904168 10.626536 9.394510 8.353505 29 C 10.779928 11.772537 11.621582 10.443301 9.318888 30 C 10.267459 11.363462 11.376515 10.290898 9.073319 31 C 8.911962 10.034641 10.110561 9.076340 7.823795 32 H 7.870854 8.303503 8.027312 7.276942 6.788553 33 H 9.013796 9.972183 10.032690 9.142600 8.093501 34 H 5.029104 5.919977 5.767523 4.660874 3.470319 35 H 6.798026 8.064149 8.383623 7.524477 6.151319 36 H 2.940068 4.261571 5.278892 5.290525 4.290612 37 H 1.085425 2.135493 3.390970 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159207 1.085231 2.150504 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173508 8.950659 8.566804 7.304552 6.340159 42 H 11.858476 12.838614 12.658133 11.460029 10.359184 43 H 11.003502 12.152389 12.248222 11.207627 9.956467 44 H 7.008755 8.164216 8.485012 7.726935 6.498110 45 H 5.334771 6.432234 6.740330 6.042869 4.862319 46 H 6.414287 7.393181 7.255108 6.088652 4.861356 47 H 6.810869 7.960171 8.092002 7.109718 5.797908 48 H 7.817830 8.910146 8.888488 7.763992 6.487878 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505317 5.409706 6.183882 6.968702 7.043648 33 H 3.030662 3.512075 3.879361 3.860342 3.416329 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062525 4.102167 36 H 7.271772 8.289727 9.586769 10.019100 9.199819 37 H 8.272253 9.072976 10.446394 11.099569 10.462137 38 H 9.974960 10.538938 11.924214 12.763882 12.310518 39 H 8.074754 8.095910 9.377908 10.519151 10.509589 40 H 5.839975 6.066722 7.409636 8.421528 8.264763 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961397 4.031805 45 H 3.453183 4.464926 5.683818 6.108720 5.414064 46 H 3.329987 3.685402 4.785855 5.490959 5.257441 47 H 4.009112 4.748894 5.679456 6.002246 5.433259 48 H 2.665062 3.207689 3.966855 4.283290 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360997 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989131 4.939237 0.000000 35 H 2.822374 7.099865 4.712153 3.477652 0.000000 36 H 7.829591 8.735612 8.487372 5.170395 5.219459 37 H 9.082711 8.330918 9.187275 5.557938 6.815580 38 H 10.966887 9.052491 10.808146 6.942214 8.936789 39 H 9.373933 7.330158 9.424477 4.961416 8.060590 40 H 7.073576 6.440858 7.518580 2.702768 5.604252 41 H 3.371261 5.056071 4.098354 3.176403 4.531536 42 H 3.392062 7.725355 4.622343 6.934255 6.071687 43 H 2.137792 7.847874 3.938386 6.552723 4.573019 44 H 2.798014 5.163448 2.683089 3.642089 2.564054 45 H 4.096692 4.614387 3.792526 2.553049 3.056116 46 H 4.259935 7.311403 6.160078 2.614715 3.063811 47 H 4.433113 8.530627 6.745531 3.861260 2.517165 48 H 3.079326 7.764581 5.621799 3.716566 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324855 0.000000 38 H 4.726925 2.462430 0.000000 39 H 6.304285 4.964000 4.308053 0.000000 40 H 4.757447 4.302352 4.962822 2.477660 0.000000 41 H 8.185041 8.731375 9.990711 7.242133 5.376642 42 H 11.087234 12.184090 13.834449 11.493625 9.442189 43 H 9.715359 11.115002 13.068758 11.478069 9.187960 44 H 5.965123 7.011264 8.965107 8.253686 6.074931 45 H 4.771737 5.428762 7.244223 6.627734 4.575815 46 H 5.813797 6.860505 8.424262 6.308051 3.967209 47 H 5.432622 7.011658 8.900196 7.514935 5.116632 48 H 6.732041 8.111481 9.907127 8.017520 5.634193 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958045 4.510629 0.000000 45 H 4.539420 7.164354 6.068055 1.773115 0.000000 46 H 3.523771 6.454828 6.092447 4.758596 4.400916 47 H 4.916923 6.925444 6.014078 4.910571 4.845286 48 H 3.563210 5.188128 4.585724 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737404 0.0661750 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431481919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887395602 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000012 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2251 853. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2369. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3618 723. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000367 -0.000002969 -0.000001832 2 9 -0.000000551 -0.000001604 -0.000000997 3 9 0.000002135 0.000002572 0.000001276 4 8 0.000000626 0.000000867 0.000000425 5 7 -0.000002041 0.000000623 0.000000891 6 7 -0.000002362 0.000001490 0.000001167 7 7 -0.000002672 0.000002234 0.000001761 8 7 0.000000363 -0.000000934 -0.000000604 9 7 0.000000176 0.000002035 0.000001305 10 6 -0.000002758 0.000002282 0.000002008 11 6 -0.000002547 0.000000973 0.000001183 12 6 -0.000001296 -0.000000302 -0.000000012 13 6 0.000000030 -0.000000155 -0.000000139 14 6 0.000000784 -0.000001237 -0.000001014 15 6 0.000002255 -0.000001209 -0.000001131 16 6 0.000000494 -0.000001756 -0.000000994 17 6 -0.000000279 -0.000002586 -0.000001591 18 6 0.000000093 -0.000001314 -0.000000920 19 6 0.000000032 0.000001527 0.000000822 20 6 0.000000021 -0.000000602 -0.000000491 21 6 -0.000000681 -0.000001052 -0.000000551 22 6 -0.000000651 -0.000000344 -0.000000092 23 6 0.000000174 0.000000718 0.000000476 24 6 0.000000805 0.000001140 0.000000643 25 6 0.000000750 0.000000480 0.000000160 26 6 0.000000560 0.000000123 0.000000004 27 6 0.000001150 0.000001204 0.000000613 28 6 0.000001405 0.000001584 0.000000714 29 6 0.000001131 0.000000788 0.000000333 30 6 0.000000426 -0.000000273 -0.000000204 31 6 0.000000174 -0.000000539 -0.000000465 32 1 -0.000002979 0.000003074 0.000002445 33 1 -0.000002317 0.000000708 0.000000785 34 1 0.000000577 0.000000449 0.000000171 35 1 0.000000346 -0.000002022 -0.000001317 36 1 -0.000000725 -0.000003102 -0.000001869 37 1 -0.000001293 -0.000001869 -0.000000940 38 1 -0.000001224 -0.000000631 -0.000000189 39 1 0.000001398 0.000002000 0.000001023 40 1 0.000001358 0.000000737 0.000000268 41 1 0.000001458 0.000001814 0.000000917 42 1 0.000001354 0.000001080 0.000000464 43 1 0.000000144 -0.000000873 -0.000000571 44 1 -0.000001853 -0.000001089 -0.000000289 45 1 -0.000001689 -0.000000633 -0.000000153 46 1 0.000002729 -0.000000451 -0.000000736 47 1 0.000002737 -0.000001959 -0.000001692 48 1 0.000002598 -0.000000997 -0.000001059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003102 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 0.000000047 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= 1.32D-11 DEPred=-1.14D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 6.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-4.07100195D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278084D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 -0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00001 0.00001 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00001 -0.00001 2.59040 D16 0.54158 -0.00000 0.00000 -0.00001 -0.00001 0.54157 D17 1.48100 0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00608 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11333 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07742 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33832 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32950 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02835 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85476 0.00000 0.00000 0.00003 0.00003 2.85479 D74 -0.28469 0.00000 0.00000 0.00003 0.00003 -0.28466 D75 -0.29986 0.00000 0.00000 0.00003 0.00003 -0.29983 D76 2.84388 0.00000 0.00000 0.00003 0.00003 2.84390 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.157209D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995284 7.984994 6.707001 2 9 0 -2.013257 10.796956 2.824106 3 9 0 2.465004 9.474909 0.055339 4 8 0 1.049349 8.394186 4.508635 5 7 0 1.082629 11.161257 5.094714 6 7 0 2.109827 10.877148 5.921980 7 7 0 2.698296 12.493216 4.451689 8 7 0 -0.529510 7.361453 6.476906 9 7 0 3.814723 4.262539 11.911969 10 6 0 3.050882 11.702719 5.498307 11 6 0 1.451408 12.117203 4.223884 12 6 0 -0.144338 10.404385 5.144986 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387560 8.322385 4.373126 15 6 0 -1.376795 7.100106 3.447923 16 6 0 -1.519751 7.874607 5.800606 17 6 0 -2.201346 7.297037 8.062450 18 6 0 -0.888213 7.035641 7.764944 19 6 0 3.015739 4.734964 11.210633 20 6 0 0.111599 6.450096 8.664308 21 6 0 -0.089918 6.416682 10.052584 22 6 0 0.857136 5.851884 10.892020 23 6 0 2.034204 5.314804 10.349165 24 6 0 2.251425 5.349820 8.964343 25 6 0 1.294777 5.913935 8.134132 26 6 0 0.063573 9.644276 2.769433 27 6 0 1.204420 9.322827 2.034225 28 6 0 1.351657 9.799484 0.739532 29 6 0 0.395582 10.598720 0.128777 30 6 0 -0.747997 10.925732 0.851695 31 6 0 -0.893004 10.448035 2.145213 32 1 0 4.024827 11.739399 5.967471 33 1 0 0.788539 12.504020 3.463087 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957265 4.125857 36 1 0 -2.739491 7.104880 8.980150 37 1 0 -0.985598 6.851367 10.484965 38 1 0 0.697374 5.831391 11.965103 39 1 0 3.163180 4.933155 8.548629 40 1 0 1.454068 5.936132 7.061427 41 1 0 1.973104 8.705233 2.482056 42 1 0 0.544974 10.954414 -0.884949 43 1 0 -1.528244 11.547348 0.425290 44 1 0 -0.975345 11.056834 4.874954 45 1 0 -0.275454 10.079371 6.178278 46 1 0 -0.498779 6.482916 3.651681 47 1 0 -2.274105 6.495435 3.601928 48 1 0 -1.346562 7.413055 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893709 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621613 4.241521 4.796236 0.000000 5 N 5.414563 3.856538 5.490904 2.828654 0.000000 6 N 5.919710 5.157817 6.042342 3.047501 1.349156 7 N 7.604429 5.265458 5.337836 4.418633 2.190427 8 N 2.553779 5.229449 7.393939 2.726431 4.352926 9 N 9.344761 12.619557 13.021913 8.917801 10.076290 10 C 7.199899 5.798040 5.910354 3.991488 2.080886 11 C 6.558512 3.963121 5.038438 3.755474 1.344683 12 C 4.052312 3.005571 5.794575 2.422959 1.442509 13 C 4.016606 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744879 3.802753 5.648782 2.947190 5.025300 16 C 1.735205 4.200384 7.172679 2.922229 4.251204 17 C 1.714895 6.302782 9.520072 4.939671 5.875725 18 C 2.541705 6.310714 8.753977 4.025338 5.294815 19 C 8.183996 11.505320 12.133052 7.885009 9.079571 20 C 3.979910 7.584073 9.423500 4.682785 5.989986 21 C 4.700392 8.668157 10.762216 5.995317 6.961777 22 C 6.075004 9.888586 11.538856 6.873707 7.864417 23 C 6.759514 10.151968 11.111026 6.675652 7.918066 24 C 6.290285 9.249936 9.819996 5.528697 7.079047 25 C 4.972989 7.936206 8.906001 4.399558 6.067739 26 C 5.254928 2.375896 3.627928 2.357817 2.957472 27 C 6.423562 3.626350 2.351210 2.647475 3.572290 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848730 3.620304 2.356024 4.946770 5.044701 30 C 6.926965 2.346885 3.614200 4.797122 4.627080 31 C 5.594288 1.355584 4.073177 3.684670 3.620963 32 H 7.995275 6.872220 6.520296 4.708729 3.122896 33 H 6.727696 3.342518 4.857859 4.248756 2.133473 34 H 4.076000 4.769019 5.747059 0.978935 3.238997 35 H 2.859139 2.265272 6.244623 3.361279 4.105007 36 H 2.450967 7.214965 10.599814 6.001005 6.794072 37 H 4.426845 8.678278 11.294543 6.499063 7.204687 38 H 6.776531 10.749986 12.579436 7.892447 8.703915 39 H 7.115616 9.692772 9.656653 5.724384 7.419398 40 H 4.911231 7.321533 7.913925 3.566872 5.595343 41 H 6.561538 4.514795 2.592937 2.248799 3.694724 42 H 8.887553 4.508484 2.599922 5.991653 6.007348 43 H 7.369021 2.559813 4.514188 5.767159 5.363697 44 H 4.107646 2.313175 6.129207 3.365007 2.072307 45 H 3.473246 3.845174 6.735419 2.717105 2.046700 46 H 4.221819 4.646447 5.538024 2.604615 5.144908 47 H 3.518574 4.379056 6.626818 3.933538 5.938516 48 H 4.646177 3.474806 4.927621 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431044 6.391809 0.000000 9 N 9.085136 11.164508 7.616794 0.000000 10 C 1.321610 1.358164 5.711695 9.852655 0.000000 11 C 2.203357 1.322124 5.622926 11.242227 2.086688 12 C 2.430738 3.595059 3.343920 9.959342 3.466979 13 C 3.268104 4.342751 2.936114 9.932267 4.233654 14 C 4.599727 5.839197 2.466887 10.018995 5.691438 15 C 5.704694 6.833707 3.156094 10.326845 6.707641 16 C 4.712093 6.398675 1.304333 8.879888 5.969632 17 C 5.998751 8.002772 2.305024 7.760159 7.319205 18 C 5.209793 7.322966 1.376178 6.856057 6.514272 19 C 8.155792 10.294395 6.471121 1.163372 9.010078 20 C 5.577819 7.807461 2.454856 5.389419 6.800955 21 C 6.465023 8.721722 3.724421 4.831549 7.651684 22 C 7.178009 9.432657 4.867732 3.509080 8.254510 23 C 7.109525 9.314013 5.075016 2.592271 8.085167 24 C 6.310893 8.461196 4.238822 3.509214 7.280925 25 C 5.494671 7.669237 2.858274 4.832110 6.598599 26 C 3.955463 4.229446 4.394131 11.252564 4.539599 27 C 4.283727 4.257601 5.156638 11.401317 4.590553 28 C 5.347331 4.780140 6.511547 12.710146 5.399593 29 C 6.047922 5.251587 7.185710 13.808741 6.091082 30 C 5.820422 5.224356 6.662944 13.694752 6.051957 31 C 4.844080 4.732867 5.331293 12.482491 5.326510 32 H 2.100660 2.150703 6.337817 9.554299 1.081679 33 H 3.230893 2.150493 6.104618 12.184556 3.146807 34 H 3.245666 4.995455 1.870688 8.083820 4.361171 35 H 5.084543 6.084250 3.317759 10.924785 6.118691 36 H 6.862820 8.894416 3.349041 7.722188 8.172624 37 H 6.827107 9.044442 4.066047 5.637504 8.043354 38 H 7.998376 10.238896 5.828091 3.490270 9.046046 39 H 6.583303 8.611362 4.881048 3.490887 7.425905 40 H 5.112925 7.166184 2.511531 5.648129 6.184391 41 H 4.070502 4.330609 4.901800 10.585479 4.386833 42 H 6.984914 5.956880 8.262009 14.806539 6.898224 43 H 6.625582 5.913560 7.425715 14.613677 6.835791 44 H 3.262949 3.967112 4.052266 10.891592 4.125074 45 H 2.528182 4.201303 2.746052 9.134566 3.763261 46 H 5.591812 6.854561 2.958828 9.579600 6.576965 47 H 6.618226 7.837107 3.472621 10.541179 7.685542 48 H 6.028581 6.809860 4.157302 11.270446 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325130 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811377 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953196 2.505704 1.501892 2.481009 17 C 7.163183 4.732703 4.781183 3.914677 4.691750 18 C 6.620816 4.331970 4.226437 3.661897 4.345059 19 C 10.283931 8.883720 8.850379 8.888764 9.227563 20 C 7.323151 5.299766 5.225424 4.916013 5.463378 21 C 8.297311 6.323706 6.461975 6.129586 6.763481 22 C 9.169046 7.399771 7.522652 7.323798 7.871663 23 C 9.172314 7.598246 7.554881 7.514456 7.902490 24 C 8.301171 6.773166 6.532754 6.569446 6.830693 25 C 7.334514 5.583026 5.284152 5.209677 5.523120 26 C 3.186986 2.502848 1.520204 2.534762 3.001301 27 C 3.558672 3.558898 2.529422 3.631763 3.688049 28 C 4.185986 4.691688 3.804271 4.784155 4.697497 29 C 4.493379 5.048924 4.347065 5.135737 5.137933 30 C 4.198647 4.366756 3.844404 4.425713 4.665962 31 C 3.550107 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596352 7.553058 33 H 1.080664 2.847370 3.527434 4.801006 5.821614 34 H 4.367840 2.664206 1.921353 2.471336 3.047985 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081403 5.685950 5.839992 4.953252 5.697587 37 H 8.536343 6.468927 6.753578 6.299209 7.052295 38 H 10.000323 8.254377 8.482536 8.257731 8.857436 39 H 8.558278 7.242845 6.880255 7.044923 7.164094 40 H 6.801272 5.117903 4.578756 4.582141 4.735613 41 H 3.866222 3.802878 2.723067 3.875150 3.838119 42 H 5.317319 6.094080 5.431388 6.189477 6.109229 43 H 4.861314 5.049465 4.694528 5.099568 5.379332 44 H 2.727160 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989644 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217348 5.715419 10.201494 6.704822 27 C 4.868683 7.214053 6.515480 10.418053 7.307861 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977099 8.523773 12.808449 9.494578 30 C 5.864869 8.202111 7.933819 12.641159 9.044730 31 C 4.514116 6.830391 6.574636 11.406108 7.713063 32 H 6.760681 7.930243 7.035213 8.807446 7.110767 33 H 5.676589 7.563480 7.156861 11.195674 8.010052 34 H 2.411573 4.130464 3.107317 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611673 2.942314 37 H 4.824474 2.746861 2.727994 4.584370 2.163250 38 H 6.862317 5.077539 4.648187 2.673236 3.408985 39 H 6.175241 5.882384 4.631241 2.673440 3.409786 40 H 3.767088 4.026929 2.681443 4.593204 2.153046 41 H 4.889044 7.109841 6.235670 9.645630 6.838939 42 H 7.644930 10.048613 9.603722 13.823507 10.567167 43 H 6.510232 8.766095 8.639194 13.541786 9.826112 44 H 3.358538 5.079299 4.952740 9.799776 6.063224 45 H 2.559666 3.873053 3.486729 8.044826 4.416082 46 H 2.756278 4.797542 4.168465 8.517331 5.049759 47 H 2.702842 4.532562 4.420772 9.432609 5.596547 48 H 3.435154 5.726781 5.396695 10.188783 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410826 1.386597 0.000000 26 C 7.967761 8.999356 8.948746 7.848946 6.649158 27 C 8.626417 9.519905 9.267740 8.056521 6.988389 28 C 10.012714 10.904179 10.626536 9.394499 8.353492 29 C 10.779940 11.772547 11.621582 10.443291 9.318877 30 C 10.267471 11.363472 11.376515 10.290888 9.073308 31 C 8.911974 10.034651 10.110561 9.076330 7.823785 32 H 7.870870 8.303510 8.027281 7.276875 6.788492 33 H 9.013814 9.972195 10.032675 9.142561 8.093464 34 H 5.029117 5.919988 5.767524 4.660863 3.470305 35 H 6.798029 8.064152 8.383623 7.524475 6.151316 36 H 2.940062 4.261568 5.278895 5.290531 4.290619 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173520 8.950669 8.566805 7.304540 6.340145 42 H 11.858488 12.838624 12.658133 11.460018 10.359173 43 H 11.003514 12.152398 12.248222 11.207617 9.956457 44 H 7.008769 8.164225 8.485003 7.726911 6.498085 45 H 5.334788 6.432244 6.740319 6.042840 4.862288 46 H 6.414290 7.393187 7.255121 6.088670 4.861373 47 H 6.810863 7.960168 8.092010 7.109737 5.797926 48 H 7.817832 8.910151 8.888498 7.764006 6.487890 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409708 6.183887 6.968710 7.043655 33 H 3.030655 3.512064 3.879352 3.860337 3.416329 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062527 4.102169 36 H 7.271775 8.289728 9.586771 10.019102 9.199823 37 H 8.272275 9.072998 10.446416 11.099591 10.462160 38 H 9.974976 10.538954 11.924231 12.763899 12.310534 39 H 8.074734 8.095889 9.377887 10.519131 10.509570 40 H 5.839951 6.066695 7.409611 8.421506 8.264743 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740054 3.978429 4.908929 4.961402 4.031810 45 H 3.453184 4.464926 5.683818 6.108721 5.414066 46 H 3.329984 3.685396 4.785849 5.490954 5.257437 47 H 4.009113 4.748892 5.679454 6.002246 5.433260 48 H 2.665062 3.207688 3.966855 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989118 4.939226 0.000000 35 H 2.822377 7.099864 4.712156 3.477652 0.000000 36 H 7.829595 8.735616 8.487385 5.170399 5.219458 37 H 9.082734 8.330964 9.187318 5.557959 6.815587 38 H 10.966903 9.052518 10.808172 6.942230 8.936792 39 H 9.373914 7.330059 9.424418 4.961396 8.060586 40 H 7.073555 6.440765 7.518520 2.702735 5.604247 41 H 3.371261 5.056071 4.098341 3.176402 4.531535 42 H 3.392062 7.725364 4.622339 6.934254 6.071689 43 H 2.137792 7.847882 3.938390 6.552724 4.573022 44 H 2.798018 5.163449 2.683096 3.642086 2.564056 45 H 4.096694 4.614385 3.792528 2.553044 3.056115 46 H 4.259933 7.311396 6.160069 2.614719 3.063811 47 H 4.433114 8.530622 6.745529 3.861262 2.517166 48 H 3.079326 7.764581 5.621796 3.716571 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324839 0.000000 38 H 4.726919 2.462429 0.000000 39 H 6.304294 4.963999 4.308053 0.000000 40 H 4.757458 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731396 9.990728 7.242110 5.376613 42 H 11.087236 12.184112 13.834466 11.493605 9.442167 43 H 9.715363 11.115024 13.068773 11.478050 9.187941 44 H 5.965131 7.011296 8.965125 8.253649 6.074892 45 H 4.771746 5.428799 7.244244 6.627691 4.575765 46 H 5.813795 6.860504 8.424266 6.308074 3.967235 47 H 5.432613 7.011643 8.900188 7.514961 5.116662 48 H 6.732036 8.111480 9.907129 8.017536 5.634210 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510633 0.000000 45 H 4.539419 7.164356 6.068057 1.773115 0.000000 46 H 3.523765 6.454823 6.092444 4.758597 4.400915 47 H 4.916920 6.925444 6.014080 4.910574 4.845285 48 H 3.563211 5.188127 4.585723 4.419879 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8433271091 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7889184792 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000012 -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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 71. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 2822 2442. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 71. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2198 1152. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000059 -0.000003066 -0.000001917 2 9 -0.000000480 -0.000001650 -0.000000892 3 9 0.000002083 0.000002599 0.000001296 4 8 0.000000622 0.000000622 0.000000311 5 7 -0.000002057 0.000000755 0.000000678 6 7 -0.000002163 0.000001411 0.000001408 7 7 -0.000002997 0.000002094 0.000001921 8 7 0.000000522 -0.000000823 -0.000000679 9 7 0.000000163 0.000002042 0.000001279 10 6 -0.000002708 0.000002334 0.000001837 11 6 -0.000002262 0.000001270 0.000001049 12 6 -0.000001563 -0.000000420 0.000000030 13 6 0.000000224 -0.000000200 -0.000000130 14 6 0.000000736 -0.000001390 -0.000000904 15 6 0.000002346 -0.000001138 -0.000001123 16 6 0.000000248 -0.000001506 -0.000001193 17 6 -0.000000456 -0.000002475 -0.000001494 18 6 -0.000000053 -0.000001423 -0.000000833 19 6 -0.000000009 0.000001544 0.000000799 20 6 0.000000060 -0.000000692 -0.000000341 21 6 -0.000000672 -0.000000990 -0.000000462 22 6 -0.000000522 -0.000000375 -0.000000147 23 6 0.000000087 0.000000750 0.000000504 24 6 0.000000814 0.000001120 0.000000682 25 6 0.000000855 0.000000376 0.000000143 26 6 0.000000435 0.000000179 0.000000022 27 6 0.000001187 0.000001254 0.000000555 28 6 0.000001516 0.000001495 0.000000748 29 6 0.000001091 0.000000832 0.000000324 30 6 0.000000455 -0.000000263 -0.000000282 31 6 0.000000128 -0.000000613 -0.000000316 32 1 -0.000003053 0.000003078 0.000002457 33 1 -0.000002316 0.000000637 0.000000836 34 1 0.000000533 0.000000459 0.000000219 35 1 0.000000356 -0.000001995 -0.000001343 36 1 -0.000000660 -0.000003144 -0.000001852 37 1 -0.000001296 -0.000001805 -0.000000963 38 1 -0.000001224 -0.000000591 -0.000000212 39 1 0.000001362 0.000001960 0.000001006 40 1 0.000001321 0.000000719 0.000000193 41 1 0.000001450 0.000001828 0.000000905 42 1 0.000001355 0.000001084 0.000000455 43 1 0.000000138 -0.000000872 -0.000000582 44 1 -0.000001835 -0.000000980 -0.000000405 45 1 -0.000001741 -0.000000612 -0.000000065 46 1 0.000002706 -0.000000456 -0.000000745 47 1 0.000002730 -0.000001963 -0.000001703 48 1 0.000002602 -0.000001001 -0.000001073 ------------------------------------------------------------------- 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 0.000000208 RMS 0.000000050 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= 2.41D-11 DEPred=-1.16D-11 R=-2.08D+00 Trust test=-2.08D+00 RLast= 6.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-4.35384883D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278073D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09594 -0.00000 0.00000 -0.00001 -0.00001 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00001 0.00001 2.59041 D16 0.54157 0.00000 0.00000 0.00001 0.00001 0.54158 D17 1.48099 0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94595 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00608 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11333 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07742 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33832 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32950 -0.00000 0.00000 -0.00001 -0.00001 1.32949 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02835 D73 2.85479 -0.00000 0.00000 -0.00003 -0.00003 2.85476 D74 -0.28466 -0.00000 0.00000 -0.00003 -0.00003 -0.28469 D75 -0.29983 -0.00000 0.00000 -0.00003 -0.00003 -0.29986 D76 2.84390 -0.00000 0.00000 -0.00003 -0.00003 2.84387 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.224827D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995278 7.985003 6.707003 2 9 0 -2.013258 10.796946 2.824103 3 9 0 2.465016 9.474920 0.055346 4 8 0 1.049352 8.394188 4.508639 5 7 0 1.082620 11.161265 5.094713 6 7 0 2.109821 10.877162 5.921977 7 7 0 2.698274 12.493241 4.451693 8 7 0 -0.529508 7.361449 6.476905 9 7 0 3.814716 4.262514 11.911962 10 6 0 3.050868 11.702743 5.498307 11 6 0 1.451389 12.117218 4.223887 12 6 0 -0.144343 10.404385 5.144985 13 6 0 -0.083826 9.167761 4.205480 14 6 0 -1.387556 8.322380 4.373125 15 6 0 -1.376784 7.100100 3.447924 16 6 0 -1.519748 7.874606 5.800606 17 6 0 -2.201341 7.297047 8.062453 18 6 0 -0.888210 7.035643 7.764945 19 6 0 3.015733 4.734945 11.210627 20 6 0 0.111601 6.450094 8.664308 21 6 0 -0.089898 6.416715 10.052587 22 6 0 0.857153 5.851911 10.892022 23 6 0 2.034200 5.314791 10.349161 24 6 0 2.251403 5.349773 8.964335 25 6 0 1.294758 5.913894 8.134126 26 6 0 0.063577 9.644274 2.769434 27 6 0 1.204428 9.322831 2.034229 28 6 0 1.351666 9.799488 0.739536 29 6 0 0.395588 10.598720 0.128779 30 6 0 -0.747994 10.925727 0.851694 31 6 0 -0.893003 10.448029 2.145212 32 1 0 4.024813 11.739430 5.967471 33 1 0 0.788517 12.504032 3.463091 34 1 0 0.848975 7.941035 5.352922 35 1 0 -2.242247 8.957257 4.125852 36 1 0 -2.739484 7.104893 8.980155 37 1 0 -0.985561 6.851433 10.484970 38 1 0 0.697407 5.831445 11.965107 39 1 0 3.163142 4.933076 8.548617 40 1 0 1.454034 5.936065 7.061418 41 1 0 1.973113 8.705241 2.482062 42 1 0 0.544981 10.954415 -0.884947 43 1 0 -1.528243 11.547339 0.425287 44 1 0 -0.975352 11.056830 4.874948 45 1 0 -0.275460 10.079374 6.178278 46 1 0 -0.498767 6.482912 3.651687 47 1 0 -2.274094 6.495427 3.601925 48 1 0 -1.346546 7.413047 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893700 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621610 4.241520 4.796238 0.000000 5 N 5.414552 3.856534 5.490901 2.828658 0.000000 6 N 5.919703 5.157813 6.042335 3.047504 1.349156 7 N 7.604418 5.265453 5.337840 4.418645 2.190427 8 N 2.553779 5.229447 7.393939 2.726430 4.352931 9 N 9.344760 12.619559 13.021912 8.917800 10.076309 10 C 7.199891 5.798035 5.910350 3.991497 2.080886 11 C 6.558500 3.963116 5.038443 3.755485 1.344683 12 C 4.052301 3.005568 5.794573 2.422961 1.442510 13 C 4.016601 2.878394 4.880015 1.405139 2.474953 14 C 2.854047 2.985707 5.900328 2.441730 3.831675 15 C 3.744886 3.802752 5.648785 2.947188 5.025300 16 C 1.735204 4.200380 7.172681 2.922228 4.251203 17 C 1.714895 6.302776 9.520072 4.939668 5.875718 18 C 2.541704 6.310710 8.753977 4.025335 5.294816 19 C 8.183994 11.505321 12.133052 7.885009 9.079589 20 C 3.979910 7.584071 9.423500 4.682784 5.989993 21 C 4.700393 8.668144 10.762204 5.995303 6.961758 22 C 6.075005 9.888576 11.538845 6.873695 7.864405 23 C 6.759512 10.151968 11.111026 6.675651 7.918080 24 C 6.290282 9.249945 9.820008 5.528709 7.079088 25 C 4.972986 7.936216 8.906014 4.399573 6.067779 26 C 5.254924 2.375896 3.627928 2.357818 2.957471 27 C 6.423561 3.626350 2.351210 2.647476 3.572288 28 C 7.602561 4.082040 1.346480 4.033906 4.571037 29 C 7.848727 3.620304 2.356024 4.946771 5.044696 30 C 6.926961 2.346885 3.614200 4.797123 4.627076 31 C 5.594283 1.355584 4.073177 3.684670 3.620959 32 H 7.995268 6.872215 6.520291 4.708737 3.122896 33 H 6.727681 3.342513 4.857870 4.248767 2.133473 34 H 4.075997 4.769018 5.747060 0.978935 3.239004 35 H 2.859139 2.265268 6.244623 3.361279 4.105007 36 H 2.450968 7.214960 10.599814 6.001001 6.794063 37 H 4.426847 8.678256 11.294521 6.499038 7.204644 38 H 6.776533 10.749971 12.579418 7.892429 8.703890 39 H 7.115613 9.692789 9.656675 5.724407 7.419459 40 H 4.911225 7.321552 7.913951 3.566906 5.595409 41 H 6.561538 4.514795 2.592937 2.248800 3.694723 42 H 8.887550 4.508484 2.599922 5.991654 6.007343 43 H 7.369015 2.559814 4.514188 5.767159 5.363692 44 H 4.107633 2.313170 6.129203 3.365008 2.072306 45 H 3.473234 3.845171 6.735418 2.717108 2.046701 46 H 4.221824 4.646447 5.538031 2.604615 5.144910 47 H 3.518586 4.379053 6.626821 3.933537 5.938517 48 H 4.646184 3.474807 4.927622 3.338422 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431053 6.391819 0.000000 9 N 9.085161 11.164539 7.616792 0.000000 10 C 1.321610 1.358164 5.711705 9.852687 0.000000 11 C 2.203357 1.322123 5.622933 11.242250 2.086688 12 C 2.430739 3.595059 3.343923 9.959353 3.466979 13 C 3.268104 4.342755 2.936114 9.932268 4.233656 14 C 4.599728 5.839201 2.466886 10.018992 5.691441 15 C 5.704695 6.833712 3.156090 10.326834 6.707645 16 C 4.712095 6.398676 1.304333 8.879886 5.969635 17 C 5.998747 8.002765 2.305024 7.760158 7.319201 18 C 5.209797 7.322970 1.376178 6.856056 6.514278 19 C 8.155815 10.294423 6.471119 1.163372 9.010109 20 C 5.577830 7.807472 2.454856 5.389418 6.800969 21 C 6.465005 8.721703 3.724417 4.831549 7.651665 22 C 7.177998 9.432647 4.867729 3.509079 8.254501 23 C 7.109546 9.314037 5.075015 2.592271 8.085192 24 C 6.310944 8.461252 4.238823 3.509213 7.280985 25 C 5.494721 7.669289 2.858277 4.832110 6.598655 26 C 3.955459 4.229449 4.394130 11.252564 4.539598 27 C 4.283721 4.257606 5.156638 11.401317 4.590551 28 C 5.347324 4.780143 6.511547 12.710145 5.399589 29 C 6.047914 5.251586 7.185710 13.808741 6.091076 30 C 5.820415 5.224352 6.662943 13.694752 6.051951 31 C 4.844075 4.732865 5.331291 12.482492 5.326506 32 H 2.100660 2.150703 6.337829 9.554338 1.081679 33 H 3.230893 2.150493 6.104623 12.184577 3.146808 34 H 3.245674 4.995469 1.870687 8.083819 4.361184 35 H 5.084544 6.084250 3.317759 10.924784 6.118692 36 H 6.862814 8.894407 3.349041 7.722185 8.172617 37 H 6.827062 9.044394 4.066041 5.637505 8.043306 38 H 7.998349 10.238867 5.828087 3.490270 9.046017 39 H 6.583379 8.611446 4.881051 3.490886 7.425995 40 H 5.113005 7.166266 2.511536 5.648129 6.184479 41 H 4.070498 4.330618 4.901802 10.585478 4.386834 42 H 6.984906 5.956877 8.262009 14.806539 6.898217 43 H 6.625575 5.913554 7.425714 14.613678 6.835783 44 H 3.262950 3.967108 4.052269 10.891604 4.125073 45 H 2.528185 4.201303 2.746057 9.134579 3.763263 46 H 5.591814 6.854571 2.958822 9.579584 6.576972 47 H 6.618228 7.837111 3.472619 10.541167 7.685546 48 H 6.028579 6.809863 4.157298 11.270434 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953194 2.505703 1.501892 2.481010 17 C 7.163175 4.732696 4.781180 3.914677 4.691754 18 C 6.620817 4.331969 4.226435 3.661896 4.345058 19 C 10.283952 8.883730 8.850380 8.888762 9.227552 20 C 7.323159 5.299769 5.225423 4.916012 5.463374 21 C 8.297292 6.323689 6.461962 6.129582 6.763480 22 C 9.169035 7.399760 7.522642 7.323794 7.871660 23 C 9.172332 7.598254 7.554882 7.514454 7.902481 24 C 8.301216 6.773193 6.532767 6.569447 6.830679 25 C 7.334558 5.583054 5.284166 5.209678 5.523107 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558678 3.558897 2.529422 3.631765 3.688051 28 C 4.185990 4.691686 3.804271 4.784156 4.697499 29 C 4.493379 5.048922 4.347064 5.135737 5.137934 30 C 4.198645 4.366753 3.844404 4.425712 4.665963 31 C 3.550106 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596356 7.553062 33 H 1.080664 2.847369 3.527439 4.801007 5.821618 34 H 4.367852 2.664210 1.921354 2.471335 3.047981 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081393 5.685942 5.839988 4.953253 5.697592 37 H 8.536298 6.468891 6.753554 6.299201 7.052298 38 H 10.000296 8.254356 8.482520 8.257725 8.857435 39 H 8.558346 7.242886 6.880277 7.044926 7.164076 40 H 6.801341 5.117950 4.578783 4.582145 4.735593 41 H 3.866230 3.802877 2.723067 3.875152 3.838122 42 H 5.317318 6.094077 5.431388 6.189477 6.109231 43 H 4.861309 5.049462 4.694528 5.099566 5.379332 44 H 2.727155 1.090495 2.193534 2.810509 4.225312 45 H 3.309752 1.091109 2.181672 2.753609 4.188534 46 H 5.989652 4.211117 2.772594 2.166578 1.092407 47 H 6.772783 4.711350 3.507551 2.172200 1.092936 48 H 5.768929 4.233531 2.815952 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726344 6.610086 5.692689 0.000000 20 C 3.590448 2.535598 1.466745 4.226046 0.000000 21 C 4.716913 3.032129 2.500736 3.716767 1.403224 22 C 5.971890 4.410132 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942894 3.760036 2.451130 2.424764 25 C 4.148633 3.760447 2.481928 3.717060 1.403020 26 C 3.850538 6.217345 5.715417 10.201494 6.704821 27 C 4.868684 7.214052 6.515479 10.418052 7.307861 28 C 6.128997 8.515350 7.874786 11.749999 8.692422 29 C 6.577151 8.977097 8.523772 12.808449 9.494577 30 C 5.864867 8.202108 7.933817 12.641160 9.044729 31 C 4.514113 6.830386 6.574633 11.406108 7.713062 32 H 6.760685 7.930240 7.035220 8.807482 7.110782 33 H 5.676587 7.563469 7.156860 11.195692 8.010058 34 H 2.411572 4.130460 3.107314 7.020439 3.705657 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611670 2.942312 37 H 4.824470 2.746868 2.727993 4.584371 2.163249 38 H 6.862315 5.077543 4.648186 2.673236 3.408984 39 H 6.175243 5.882380 4.631240 2.673440 3.409785 40 H 3.767090 4.026923 2.681442 4.593205 2.153046 41 H 4.889045 7.109841 6.235670 9.645629 6.838938 42 H 7.644929 10.048611 9.603720 13.823507 10.567166 43 H 6.510230 8.766091 8.639191 13.541787 9.826111 44 H 3.358535 5.079292 4.952739 9.799787 6.063227 45 H 2.559666 3.873045 3.486728 8.044838 4.416087 46 H 2.756277 4.797544 4.168461 8.517316 5.049751 47 H 2.702844 4.532570 4.420773 9.432598 5.596544 48 H 3.435154 5.726784 5.396693 10.188771 6.502489 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967749 8.999345 8.948746 7.848958 6.649171 27 C 8.626405 9.519894 9.267740 8.056533 6.988402 28 C 10.012701 10.904167 10.626535 9.394510 8.353505 29 C 10.779927 11.772537 11.621582 10.443302 9.318888 30 C 10.267459 11.363462 11.376514 10.290899 9.073319 31 C 8.911961 10.034641 10.110560 9.076340 7.823795 32 H 7.870852 8.303502 8.027312 7.276943 6.788554 33 H 9.013795 9.972183 10.032690 9.142601 8.093502 34 H 5.029104 5.919977 5.767523 4.660874 3.470320 35 H 6.798026 8.064149 8.383623 7.524477 6.151319 36 H 2.940068 4.261571 5.278892 5.290524 4.290612 37 H 1.085425 2.135493 3.390970 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173508 8.950658 8.566804 7.304552 6.340159 42 H 11.858476 12.838613 12.658133 11.460029 10.359185 43 H 11.003502 12.152388 12.248222 11.207627 9.956467 44 H 7.008755 8.164216 8.485012 7.726936 6.498110 45 H 5.334771 6.432234 6.740330 6.042870 4.862320 46 H 6.414287 7.393181 7.255108 6.088651 4.861355 47 H 6.810870 7.960171 8.092001 7.109718 5.797907 48 H 7.817830 8.910146 8.888488 7.763992 6.487878 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505317 5.409706 6.183882 6.968702 7.043648 33 H 3.030662 3.512075 3.879361 3.860342 3.416330 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062525 4.102167 36 H 7.271772 8.289727 9.586769 10.019100 9.199819 37 H 8.272252 9.072975 10.446394 11.099568 10.462137 38 H 9.974960 10.538937 11.924214 12.763881 12.310517 39 H 8.074754 8.095911 9.377909 10.519152 10.509590 40 H 5.839976 6.066722 7.409637 8.421529 8.264764 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961397 4.031805 45 H 3.453183 4.464926 5.683818 6.108720 5.414064 46 H 3.329987 3.685402 4.785855 5.490959 5.257441 47 H 4.009112 4.748894 5.679456 6.002246 5.433259 48 H 2.665062 3.207689 3.966856 4.283290 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360998 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989131 4.939237 0.000000 35 H 2.822374 7.099865 4.712153 3.477651 0.000000 36 H 7.829591 8.735611 8.487372 5.170395 5.219459 37 H 9.082711 8.330915 9.187274 5.557937 6.815580 38 H 10.966886 9.052489 10.808145 6.942214 8.936789 39 H 9.373933 7.330160 9.424479 4.961417 8.060591 40 H 7.073577 6.440860 7.518581 2.702769 5.604252 41 H 3.371261 5.056071 4.098354 3.176403 4.531536 42 H 3.392062 7.725356 4.622344 6.934255 6.071687 43 H 2.137792 7.847874 3.938387 6.552723 4.573019 44 H 2.798014 5.163448 2.683089 3.642089 2.564054 45 H 4.096692 4.614387 3.792526 2.553049 3.056116 46 H 4.259935 7.311403 6.160078 2.614714 3.063811 47 H 4.433113 8.530627 6.745531 3.861259 2.517165 48 H 3.079326 7.764581 5.621800 3.716566 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324856 0.000000 38 H 4.726926 2.462430 0.000000 39 H 6.304285 4.964000 4.308053 0.000000 40 H 4.757447 4.302352 4.962821 2.477660 0.000000 41 H 8.185041 8.731374 9.990710 7.242133 5.376643 42 H 11.087234 12.184089 13.834448 11.493626 9.442189 43 H 9.715359 11.115001 13.068757 11.478069 9.187960 44 H 5.965123 7.011263 8.965106 8.253687 6.074932 45 H 4.771736 5.428761 7.244223 6.627735 4.575816 46 H 5.813797 6.860505 8.424262 6.308050 3.967208 47 H 5.432623 7.011659 8.900197 7.514934 5.116631 48 H 6.732041 8.111481 9.907127 8.017519 5.634192 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958045 4.510629 0.000000 45 H 4.539420 7.164354 6.068055 1.773115 0.000000 46 H 3.523771 6.454828 6.092447 4.758596 4.400916 47 H 4.916923 6.925444 6.014078 4.910572 4.845286 48 H 3.563210 5.188128 4.585724 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737404 0.0661750 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431740284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887653969 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000012 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2793 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3335 928. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000368 -0.000002967 -0.000001833 2 9 -0.000000550 -0.000001604 -0.000000999 3 9 0.000002135 0.000002572 0.000001276 4 8 0.000000626 0.000000869 0.000000428 5 7 -0.000002040 0.000000626 0.000000890 6 7 -0.000002360 0.000001488 0.000001172 7 7 -0.000002679 0.000002232 0.000001760 8 7 0.000000362 -0.000000937 -0.000000597 9 7 0.000000167 0.000002040 0.000001298 10 6 -0.000002755 0.000002284 0.000002007 11 6 -0.000002542 0.000000975 0.000001179 12 6 -0.000001299 -0.000000301 -0.000000012 13 6 0.000000028 -0.000000160 -0.000000140 14 6 0.000000783 -0.000001235 -0.000001013 15 6 0.000002254 -0.000001209 -0.000001132 16 6 0.000000491 -0.000001757 -0.000000991 17 6 -0.000000270 -0.000002589 -0.000001597 18 6 0.000000096 -0.000001318 -0.000000908 19 6 0.000000136 0.000001466 0.000000912 20 6 0.000000012 -0.000000596 -0.000000500 21 6 -0.000000701 -0.000001043 -0.000000557 22 6 -0.000000735 -0.000000304 -0.000000071 23 6 0.000000172 0.000000718 0.000000476 24 6 0.000000805 0.000001149 0.000000552 25 6 0.000000739 0.000000488 0.000000138 26 6 0.000000562 0.000000122 0.000000002 27 6 0.000001149 0.000001203 0.000000614 28 6 0.000001407 0.000001584 0.000000713 29 6 0.000001131 0.000000788 0.000000332 30 6 0.000000425 -0.000000272 -0.000000201 31 6 0.000000171 -0.000000538 -0.000000467 32 1 -0.000002979 0.000003073 0.000002444 33 1 -0.000002314 0.000000707 0.000000788 34 1 0.000000579 0.000000450 0.000000168 35 1 0.000000347 -0.000002022 -0.000001317 36 1 -0.000000724 -0.000003101 -0.000001871 37 1 -0.000001286 -0.000001873 -0.000000944 38 1 -0.000001225 -0.000000633 -0.000000175 39 1 0.000001412 0.000001994 0.000001018 40 1 0.000001357 0.000000738 0.000000276 41 1 0.000001458 0.000001814 0.000000917 42 1 0.000001354 0.000001080 0.000000464 43 1 0.000000144 -0.000000873 -0.000000570 44 1 -0.000001855 -0.000001091 -0.000000286 45 1 -0.000001687 -0.000000633 -0.000000153 46 1 0.000002730 -0.000000452 -0.000000736 47 1 0.000002738 -0.000001958 -0.000001693 48 1 0.000002598 -0.000000997 -0.000001059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003101 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 0.000000208 RMS 0.000000048 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= -1.68D-11 DEPred=-1.22D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-4.30215972D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278085D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00001 0.00001 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00001 -0.00001 2.59040 D16 0.54158 -0.00000 0.00000 -0.00001 -0.00001 0.54157 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00608 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11333 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07742 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33832 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32949 0.00000 0.00000 0.00001 0.00001 1.32950 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02835 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85476 0.00000 0.00000 0.00003 0.00003 2.85479 D74 -0.28469 0.00000 0.00000 0.00003 0.00003 -0.28466 D75 -0.29986 0.00000 0.00000 0.00003 0.00003 -0.29983 D76 2.84387 0.00000 0.00000 0.00003 0.00003 2.84390 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.230109D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995284 7.984994 6.707001 2 9 0 -2.013257 10.796956 2.824106 3 9 0 2.465004 9.474909 0.055339 4 8 0 1.049349 8.394186 4.508635 5 7 0 1.082629 11.161257 5.094714 6 7 0 2.109827 10.877148 5.921980 7 7 0 2.698296 12.493216 4.451689 8 7 0 -0.529510 7.361453 6.476906 9 7 0 3.814723 4.262539 11.911969 10 6 0 3.050882 11.702719 5.498307 11 6 0 1.451408 12.117203 4.223884 12 6 0 -0.144338 10.404385 5.144986 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387561 8.322385 4.373126 15 6 0 -1.376795 7.100106 3.447923 16 6 0 -1.519751 7.874607 5.800606 17 6 0 -2.201346 7.297037 8.062450 18 6 0 -0.888213 7.035641 7.764944 19 6 0 3.015739 4.734964 11.210632 20 6 0 0.111599 6.450096 8.664308 21 6 0 -0.089918 6.416682 10.052584 22 6 0 0.857136 5.851884 10.892020 23 6 0 2.034204 5.314804 10.349165 24 6 0 2.251425 5.349821 8.964343 25 6 0 1.294777 5.913935 8.134132 26 6 0 0.063573 9.644276 2.769433 27 6 0 1.204420 9.322827 2.034225 28 6 0 1.351657 9.799484 0.739532 29 6 0 0.395583 10.598720 0.128777 30 6 0 -0.747997 10.925732 0.851695 31 6 0 -0.893004 10.448035 2.145213 32 1 0 4.024827 11.739399 5.967471 33 1 0 0.788540 12.504020 3.463087 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957265 4.125857 36 1 0 -2.739491 7.104880 8.980150 37 1 0 -0.985598 6.851367 10.484965 38 1 0 0.697374 5.831391 11.965103 39 1 0 3.163180 4.933156 8.548629 40 1 0 1.454068 5.936132 7.061427 41 1 0 1.973104 8.705233 2.482056 42 1 0 0.544974 10.954414 -0.884949 43 1 0 -1.528244 11.547348 0.425290 44 1 0 -0.975345 11.056834 4.874954 45 1 0 -0.275454 10.079371 6.178278 46 1 0 -0.498779 6.482916 3.651681 47 1 0 -2.274105 6.495435 3.601928 48 1 0 -1.346562 7.413055 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893709 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621613 4.241521 4.796236 0.000000 5 N 5.414563 3.856539 5.490904 2.828653 0.000000 6 N 5.919710 5.157817 6.042342 3.047501 1.349156 7 N 7.604429 5.265458 5.337836 4.418633 2.190427 8 N 2.553779 5.229449 7.393939 2.726431 4.352926 9 N 9.344761 12.619557 13.021913 8.917800 10.076290 10 C 7.199899 5.798040 5.910354 3.991488 2.080886 11 C 6.558512 3.963121 5.038438 3.755474 1.344683 12 C 4.052312 3.005571 5.794575 2.422959 1.442509 13 C 4.016606 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744879 3.802753 5.648782 2.947190 5.025300 16 C 1.735205 4.200384 7.172679 2.922229 4.251204 17 C 1.714895 6.302782 9.520072 4.939671 5.875725 18 C 2.541705 6.310714 8.753977 4.025338 5.294815 19 C 8.183996 11.505320 12.133052 7.885009 9.079571 20 C 3.979910 7.584073 9.423500 4.682785 5.989986 21 C 4.700392 8.668157 10.762216 5.995317 6.961777 22 C 6.075004 9.888586 11.538856 6.873707 7.864417 23 C 6.759514 10.151968 11.111026 6.675652 7.918066 24 C 6.290285 9.249936 9.819996 5.528697 7.079047 25 C 4.972989 7.936206 8.906001 4.399558 6.067739 26 C 5.254928 2.375896 3.627928 2.357817 2.957472 27 C 6.423562 3.626350 2.351210 2.647475 3.572290 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848730 3.620304 2.356024 4.946770 5.044701 30 C 6.926965 2.346885 3.614200 4.797122 4.627080 31 C 5.594288 1.355584 4.073177 3.684670 3.620963 32 H 7.995275 6.872220 6.520296 4.708729 3.122896 33 H 6.727696 3.342518 4.857859 4.248756 2.133473 34 H 4.076000 4.769019 5.747059 0.978935 3.238997 35 H 2.859139 2.265272 6.244623 3.361279 4.105007 36 H 2.450967 7.214965 10.599814 6.001005 6.794072 37 H 4.426845 8.678278 11.294543 6.499063 7.204687 38 H 6.776531 10.749986 12.579436 7.892447 8.703916 39 H 7.115616 9.692772 9.656653 5.724383 7.419398 40 H 4.911231 7.321533 7.913925 3.566872 5.595343 41 H 6.561538 4.514795 2.592937 2.248799 3.694724 42 H 8.887553 4.508484 2.599922 5.991653 6.007348 43 H 7.369021 2.559813 4.514188 5.767159 5.363697 44 H 4.107645 2.313175 6.129207 3.365007 2.072307 45 H 3.473246 3.845174 6.735419 2.717105 2.046700 46 H 4.221819 4.646447 5.538024 2.604615 5.144907 47 H 3.518574 4.379056 6.626818 3.933538 5.938516 48 H 4.646177 3.474806 4.927621 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431044 6.391809 0.000000 9 N 9.085136 11.164508 7.616794 0.000000 10 C 1.321610 1.358164 5.711695 9.852655 0.000000 11 C 2.203357 1.322124 5.622926 11.242226 2.086688 12 C 2.430738 3.595059 3.343920 9.959342 3.466979 13 C 3.268104 4.342751 2.936114 9.932266 4.233654 14 C 4.599727 5.839197 2.466887 10.018995 5.691438 15 C 5.704694 6.833707 3.156094 10.326845 6.707641 16 C 4.712093 6.398675 1.304333 8.879888 5.969632 17 C 5.998751 8.002772 2.305024 7.760159 7.319205 18 C 5.209793 7.322966 1.376178 6.856057 6.514272 19 C 8.155792 10.294394 6.471121 1.163372 9.010078 20 C 5.577819 7.807461 2.454856 5.389419 6.800955 21 C 6.465023 8.721722 3.724421 4.831549 7.651684 22 C 7.178009 9.432657 4.867732 3.509079 8.254510 23 C 7.109525 9.314013 5.075016 2.592271 8.085167 24 C 6.310893 8.461196 4.238822 3.509214 7.280925 25 C 5.494670 7.669236 2.858274 4.832110 6.598598 26 C 3.955463 4.229446 4.394131 11.252564 4.539599 27 C 4.283727 4.257601 5.156638 11.401317 4.590553 28 C 5.347331 4.780140 6.511547 12.710146 5.399593 29 C 6.047922 5.251587 7.185710 13.808741 6.091082 30 C 5.820422 5.224356 6.662944 13.694751 6.051958 31 C 4.844080 4.732867 5.331293 12.482491 5.326510 32 H 2.100660 2.150703 6.337817 9.554299 1.081679 33 H 3.230893 2.150493 6.104618 12.184556 3.146807 34 H 3.245666 4.995455 1.870688 8.083820 4.361171 35 H 5.084543 6.084250 3.317759 10.924785 6.118691 36 H 6.862819 8.894416 3.349041 7.722188 8.172624 37 H 6.827107 9.044442 4.066047 5.637504 8.043354 38 H 7.998376 10.238896 5.828091 3.490270 9.046046 39 H 6.583303 8.611361 4.881047 3.490887 7.425905 40 H 5.112925 7.166184 2.511531 5.648129 6.184391 41 H 4.070502 4.330609 4.901800 10.585478 4.386833 42 H 6.984914 5.956880 8.262009 14.806538 6.898224 43 H 6.625582 5.913560 7.425715 14.613677 6.835791 44 H 3.262949 3.967112 4.052266 10.891592 4.125074 45 H 2.528182 4.201303 2.746052 9.134565 3.763261 46 H 5.591812 6.854561 2.958828 9.579600 6.576965 47 H 6.618226 7.837107 3.472621 10.541179 7.685542 48 H 6.028581 6.809860 4.157302 11.270446 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325130 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811377 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953196 2.505704 1.501892 2.481009 17 C 7.163183 4.732703 4.781183 3.914677 4.691750 18 C 6.620816 4.331970 4.226437 3.661897 4.345059 19 C 10.283931 8.883720 8.850378 8.888764 9.227563 20 C 7.323151 5.299766 5.225424 4.916013 5.463378 21 C 8.297311 6.323706 6.461975 6.129586 6.763481 22 C 9.169046 7.399771 7.522652 7.323798 7.871663 23 C 9.172314 7.598246 7.554881 7.514456 7.902490 24 C 8.301171 6.773166 6.532754 6.569446 6.830693 25 C 7.334514 5.583026 5.284152 5.209677 5.523120 26 C 3.186986 2.502848 1.520204 2.534762 3.001301 27 C 3.558672 3.558898 2.529422 3.631763 3.688049 28 C 4.185986 4.691688 3.804271 4.784155 4.697497 29 C 4.493379 5.048924 4.347065 5.135737 5.137933 30 C 4.198647 4.366756 3.844404 4.425713 4.665962 31 C 3.550107 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596352 7.553058 33 H 1.080664 2.847370 3.527434 4.801006 5.821614 34 H 4.367840 2.664206 1.921353 2.471336 3.047985 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081403 5.685950 5.839992 4.953252 5.697587 37 H 8.536343 6.468927 6.753578 6.299209 7.052295 38 H 10.000323 8.254377 8.482536 8.257731 8.857436 39 H 8.558277 7.242845 6.880255 7.044923 7.164094 40 H 6.801271 5.117903 4.578756 4.582141 4.735613 41 H 3.866222 3.802878 2.723067 3.875150 3.838119 42 H 5.317319 6.094080 5.431388 6.189477 6.109229 43 H 4.861314 5.049465 4.694528 5.099568 5.379332 44 H 2.727160 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989643 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217348 5.715419 10.201494 6.704822 27 C 4.868683 7.214053 6.515480 10.418052 7.307861 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977099 8.523773 12.808449 9.494578 30 C 5.864869 8.202111 7.933819 12.641159 9.044730 31 C 4.514116 6.830391 6.574636 11.406107 7.713063 32 H 6.760681 7.930242 7.035213 8.807446 7.110766 33 H 5.676589 7.563480 7.156861 11.195674 8.010052 34 H 2.411573 4.130464 3.107317 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611673 2.942314 37 H 4.824474 2.746861 2.727994 4.584370 2.163250 38 H 6.862317 5.077539 4.648186 2.673236 3.408985 39 H 6.175241 5.882384 4.631241 2.673440 3.409786 40 H 3.767088 4.026929 2.681443 4.593204 2.153046 41 H 4.889044 7.109841 6.235670 9.645630 6.838939 42 H 7.644930 10.048613 9.603722 13.823507 10.567167 43 H 6.510232 8.766095 8.639194 13.541786 9.826112 44 H 3.358538 5.079299 4.952740 9.799776 6.063224 45 H 2.559666 3.873053 3.486729 8.044825 4.416082 46 H 2.756278 4.797542 4.168465 8.517330 5.049759 47 H 2.702842 4.532562 4.420772 9.432608 5.596547 48 H 3.435154 5.726781 5.396695 10.188783 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410826 1.386597 0.000000 26 C 7.967761 8.999356 8.948746 7.848946 6.649158 27 C 8.626417 9.519904 9.267740 8.056521 6.988388 28 C 10.012714 10.904178 10.626536 9.394499 8.353492 29 C 10.779940 11.772547 11.621582 10.443291 9.318877 30 C 10.267471 11.363472 11.376515 10.290888 9.073308 31 C 8.911974 10.034651 10.110561 9.076330 7.823785 32 H 7.870870 8.303510 8.027281 7.276875 6.788492 33 H 9.013815 9.972195 10.032675 9.142561 8.093464 34 H 5.029117 5.919988 5.767524 4.660863 3.470305 35 H 6.798029 8.064152 8.383623 7.524475 6.151316 36 H 2.940062 4.261568 5.278895 5.290531 4.290619 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413705 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173520 8.950669 8.566805 7.304540 6.340145 42 H 11.858488 12.838624 12.658133 11.460018 10.359173 43 H 11.003514 12.152398 12.248222 11.207617 9.956457 44 H 7.008770 8.164225 8.485003 7.726911 6.498085 45 H 5.334788 6.432244 6.740319 6.042840 4.862288 46 H 6.414290 7.393187 7.255121 6.088670 4.861373 47 H 6.810862 7.960168 8.092010 7.109737 5.797926 48 H 7.817832 8.910151 8.888498 7.764006 6.487890 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409708 6.183887 6.968710 7.043655 33 H 3.030655 3.512064 3.879352 3.860337 3.416329 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009262 5.062527 4.102169 36 H 7.271775 8.289728 9.586771 10.019102 9.199823 37 H 8.272275 9.072998 10.446416 11.099591 10.462160 38 H 9.974976 10.538954 11.924231 12.763899 12.310534 39 H 8.074734 8.095888 9.377887 10.519131 10.509570 40 H 5.839951 6.066695 7.409611 8.421505 8.264743 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740054 3.978429 4.908929 4.961402 4.031810 45 H 3.453184 4.464926 5.683818 6.108721 5.414066 46 H 3.329984 3.685396 4.785849 5.490954 5.257437 47 H 4.009113 4.748892 5.679454 6.002246 5.433260 48 H 2.665062 3.207688 3.966855 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989118 4.939226 0.000000 35 H 2.822377 7.099864 4.712156 3.477652 0.000000 36 H 7.829595 8.735616 8.487385 5.170399 5.219458 37 H 9.082734 8.330964 9.187318 5.557959 6.815587 38 H 10.966903 9.052518 10.808172 6.942230 8.936792 39 H 9.373914 7.330058 9.424417 4.961396 8.060586 40 H 7.073555 6.440765 7.518520 2.702735 5.604247 41 H 3.371261 5.056071 4.098341 3.176401 4.531535 42 H 3.392062 7.725364 4.622339 6.934254 6.071689 43 H 2.137792 7.847882 3.938390 6.552724 4.573022 44 H 2.798018 5.163449 2.683096 3.642086 2.564056 45 H 4.096694 4.614385 3.792528 2.553044 3.056115 46 H 4.259933 7.311396 6.160069 2.614719 3.063811 47 H 4.433114 8.530621 6.745529 3.861262 2.517166 48 H 3.079326 7.764581 5.621796 3.716571 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324839 0.000000 38 H 4.726919 2.462429 0.000000 39 H 6.304294 4.963999 4.308053 0.000000 40 H 4.757458 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731396 9.990728 7.242110 5.376612 42 H 11.087236 12.184112 13.834466 11.493605 9.442167 43 H 9.715363 11.115024 13.068773 11.478050 9.187941 44 H 5.965131 7.011296 8.965125 8.253648 6.074891 45 H 4.771746 5.428799 7.244244 6.627691 4.575765 46 H 5.813795 6.860504 8.424266 6.308074 3.967235 47 H 5.432613 7.011643 8.900188 7.514961 5.116662 48 H 6.732036 8.111480 9.907129 8.017536 5.634210 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510634 0.000000 45 H 4.539419 7.164356 6.068057 1.773115 0.000000 46 H 3.523765 6.454823 6.092444 4.758597 4.400915 47 H 4.916920 6.925444 6.014080 4.910574 4.845285 48 H 3.563211 5.188127 4.585723 4.419879 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8433391366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7889305065 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000013 -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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2390 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 1610 1394. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000062 -0.000003067 -0.000001917 2 9 -0.000000478 -0.000001652 -0.000000891 3 9 0.000002082 0.000002599 0.000001296 4 8 0.000000626 0.000000619 0.000000309 5 7 -0.000002075 0.000000763 0.000000660 6 7 -0.000002139 0.000001401 0.000001433 7 7 -0.000003017 0.000002076 0.000001929 8 7 0.000000522 -0.000000830 -0.000000654 9 7 0.000000087 0.000002086 0.000001212 10 6 -0.000002708 0.000002348 0.000001822 11 6 -0.000002234 0.000001292 0.000001043 12 6 -0.000001576 -0.000000433 0.000000028 13 6 0.000000227 -0.000000201 -0.000000129 14 6 0.000000736 -0.000001392 -0.000000905 15 6 0.000002348 -0.000001137 -0.000001123 16 6 0.000000244 -0.000001502 -0.000001199 17 6 -0.000000434 -0.000002480 -0.000001496 18 6 -0.000000043 -0.000001431 -0.000000821 19 6 0.000000351 0.000001331 0.000001115 20 6 0.000000057 -0.000000693 -0.000000331 21 6 -0.000000682 -0.000000975 -0.000000548 22 6 -0.000000722 -0.000000280 -0.000000080 23 6 -0.000000052 0.000000830 0.000000388 24 6 0.000000831 0.000001136 0.000000451 25 6 0.000000779 0.000000412 0.000000148 26 6 0.000000433 0.000000181 0.000000023 27 6 0.000001191 0.000001254 0.000000552 28 6 0.000001515 0.000001495 0.000000749 29 6 0.000001091 0.000000832 0.000000324 30 6 0.000000458 -0.000000263 -0.000000285 31 6 0.000000122 -0.000000611 -0.000000312 32 1 -0.000003058 0.000003076 0.000002458 33 1 -0.000002317 0.000000634 0.000000839 34 1 0.000000530 0.000000458 0.000000221 35 1 0.000000355 -0.000001993 -0.000001344 36 1 -0.000000657 -0.000003143 -0.000001859 37 1 -0.000001277 -0.000001815 -0.000000957 38 1 -0.000001198 -0.000000607 -0.000000171 39 1 0.000001404 0.000001936 0.000001022 40 1 0.000001332 0.000000712 0.000000210 41 1 0.000001449 0.000001828 0.000000905 42 1 0.000001355 0.000001084 0.000000455 43 1 0.000000138 -0.000000872 -0.000000582 44 1 -0.000001835 -0.000000976 -0.000000408 45 1 -0.000001742 -0.000000613 -0.000000061 46 1 0.000002706 -0.000000456 -0.000000745 47 1 0.000002730 -0.000001963 -0.000001703 48 1 0.000002602 -0.000001000 -0.000001073 ------------------------------------------------------------------- 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 0.000000241 RMS 0.000000052 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= -1.77D-11 DEPred=-1.23D-11 R= 1.44D+00 Trust test= 1.44D+00 RLast= 6.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-4.66407215D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278073D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09594 -0.00000 0.00000 -0.00001 -0.00001 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00001 0.00001 2.59041 D16 0.54157 0.00000 0.00000 0.00001 0.00001 0.54158 D17 1.48099 -0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94595 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03068 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00608 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11333 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07742 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33832 -0.00000 0.00000 -0.00001 -0.00001 2.33831 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32950 -0.00000 0.00000 -0.00001 -0.00001 1.32949 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02835 D73 2.85479 -0.00000 0.00000 -0.00003 -0.00003 2.85476 D74 -0.28466 -0.00000 0.00000 -0.00003 -0.00003 -0.28469 D75 -0.29983 -0.00000 0.00000 -0.00003 -0.00003 -0.29986 D76 2.84390 -0.00000 0.00000 -0.00003 -0.00003 2.84387 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.304452D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995278 7.985003 6.707003 2 9 0 -2.013258 10.796946 2.824103 3 9 0 2.465016 9.474920 0.055346 4 8 0 1.049353 8.394188 4.508639 5 7 0 1.082620 11.161266 5.094712 6 7 0 2.109821 10.877162 5.921977 7 7 0 2.698273 12.493242 4.451693 8 7 0 -0.529508 7.361449 6.476905 9 7 0 3.814716 4.262513 11.911962 10 6 0 3.050868 11.702744 5.498306 11 6 0 1.451389 12.117218 4.223887 12 6 0 -0.144343 10.404385 5.144985 13 6 0 -0.083826 9.167761 4.205480 14 6 0 -1.387556 8.322380 4.373125 15 6 0 -1.376783 7.100100 3.447924 16 6 0 -1.519748 7.874606 5.800606 17 6 0 -2.201341 7.297047 8.062453 18 6 0 -0.888210 7.035643 7.764945 19 6 0 3.015733 4.734944 11.210627 20 6 0 0.111601 6.450094 8.664308 21 6 0 -0.089898 6.416716 10.052587 22 6 0 0.857153 5.851912 10.892022 23 6 0 2.034200 5.314790 10.349161 24 6 0 2.251403 5.349771 8.964335 25 6 0 1.294758 5.913892 8.134126 26 6 0 0.063577 9.644274 2.769434 27 6 0 1.204428 9.322831 2.034229 28 6 0 1.351666 9.799489 0.739536 29 6 0 0.395588 10.598720 0.128780 30 6 0 -0.747994 10.925727 0.851694 31 6 0 -0.893003 10.448029 2.145212 32 1 0 4.024812 11.739431 5.967471 33 1 0 0.788516 12.504032 3.463091 34 1 0 0.848975 7.941035 5.352922 35 1 0 -2.242247 8.957257 4.125852 36 1 0 -2.739483 7.104893 8.980155 37 1 0 -0.985560 6.851435 10.484970 38 1 0 0.697408 5.831447 11.965108 39 1 0 3.163141 4.933074 8.548617 40 1 0 1.454033 5.936063 7.061418 41 1 0 1.973113 8.705241 2.482062 42 1 0 0.544981 10.954415 -0.884947 43 1 0 -1.528243 11.547339 0.425287 44 1 0 -0.975352 11.056830 4.874948 45 1 0 -0.275460 10.079374 6.178278 46 1 0 -0.498767 6.482911 3.651687 47 1 0 -2.274093 6.495427 3.601925 48 1 0 -1.346545 7.413047 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893700 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621609 4.241520 4.796238 0.000000 5 N 5.414552 3.856534 5.490901 2.828659 0.000000 6 N 5.919703 5.157813 6.042334 3.047504 1.349156 7 N 7.604418 5.265453 5.337840 4.418646 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352932 9 N 9.344760 12.619559 13.021913 8.917800 10.076310 10 C 7.199890 5.798034 5.910350 3.991497 2.080886 11 C 6.558499 3.963116 5.038443 3.755486 1.344683 12 C 4.052300 3.005568 5.794573 2.422961 1.442510 13 C 4.016601 2.878394 4.880015 1.405139 2.474953 14 C 2.854047 2.985707 5.900328 2.441730 3.831675 15 C 3.744886 3.802752 5.648785 2.947188 5.025300 16 C 1.735204 4.200380 7.172681 2.922228 4.251203 17 C 1.714895 6.302775 9.520072 4.939668 5.875718 18 C 2.541704 6.310710 8.753977 4.025335 5.294816 19 C 8.183995 11.505321 12.133052 7.885009 9.079590 20 C 3.979910 7.584071 9.423500 4.682784 5.989993 21 C 4.700393 8.668144 10.762204 5.995303 6.961758 22 C 6.075005 9.888576 11.538845 6.873695 7.864405 23 C 6.759512 10.151968 11.111026 6.675651 7.918081 24 C 6.290282 9.249946 9.820008 5.528709 7.079089 25 C 4.972986 7.936216 8.906015 4.399573 6.067781 26 C 5.254924 2.375896 3.627928 2.357818 2.957470 27 C 6.423561 3.626350 2.351210 2.647476 3.572287 28 C 7.602561 4.082040 1.346480 4.033906 4.571037 29 C 7.848727 3.620304 2.356024 4.946771 5.044696 30 C 6.926960 2.346885 3.614200 4.797123 4.627075 31 C 5.594283 1.355584 4.073177 3.684670 3.620959 32 H 7.995268 6.872215 6.520291 4.708737 3.122896 33 H 6.727681 3.342512 4.857870 4.248768 2.133473 34 H 4.075997 4.769018 5.747060 0.978935 3.239005 35 H 2.859139 2.265268 6.244623 3.361279 4.105007 36 H 2.450968 7.214959 10.599814 6.001001 6.794063 37 H 4.426847 8.678255 11.294521 6.499038 7.204643 38 H 6.776533 10.749970 12.579418 7.892429 8.703889 39 H 7.115613 9.692789 9.656676 5.724407 7.419461 40 H 4.911225 7.321552 7.913952 3.566907 5.595411 41 H 6.561538 4.514795 2.592937 2.248800 3.694723 42 H 8.887550 4.508484 2.599922 5.991654 6.007343 43 H 7.369015 2.559814 4.514188 5.767159 5.363692 44 H 4.107633 2.313170 6.129204 3.365008 2.072306 45 H 3.473233 3.845171 6.735418 2.717108 2.046701 46 H 4.221824 4.646447 5.538031 2.604614 5.144910 47 H 3.518587 4.379053 6.626821 3.933537 5.938517 48 H 4.646184 3.474807 4.927622 3.338422 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431054 6.391819 0.000000 9 N 9.085162 11.164540 7.616793 0.000000 10 C 1.321610 1.358164 5.711706 9.852689 0.000000 11 C 2.203357 1.322123 5.622933 11.242251 2.086688 12 C 2.430739 3.595059 3.343923 9.959353 3.466979 13 C 3.268104 4.342755 2.936114 9.932268 4.233656 14 C 4.599728 5.839201 2.466886 10.018993 5.691441 15 C 5.704695 6.833712 3.156090 10.326834 6.707645 16 C 4.712095 6.398677 1.304333 8.879887 5.969635 17 C 5.998747 8.002765 2.305024 7.760158 7.319201 18 C 5.209797 7.322970 1.376178 6.856056 6.514278 19 C 8.155817 10.294424 6.471120 1.163372 9.010110 20 C 5.577830 7.807473 2.454856 5.389419 6.800969 21 C 6.465005 8.721702 3.724417 4.831550 7.651665 22 C 7.177998 9.432647 4.867729 3.509080 8.254501 23 C 7.109547 9.314038 5.075015 2.592271 8.085194 24 C 6.310946 8.461254 4.238823 3.509214 7.280986 25 C 5.494723 7.669290 2.858277 4.832110 6.598657 26 C 3.955459 4.229449 4.394130 11.252565 4.539598 27 C 4.283721 4.257606 5.156638 11.401317 4.590551 28 C 5.347324 4.780143 6.511547 12.710146 5.399589 29 C 6.047914 5.251585 7.185710 13.808742 6.091075 30 C 5.820415 5.224351 6.662943 13.694753 6.051951 31 C 4.844074 4.732865 5.331291 12.482493 5.326506 32 H 2.100660 2.150703 6.337829 9.554340 1.081679 33 H 3.230893 2.150493 6.104623 12.184578 3.146808 34 H 3.245674 4.995469 1.870687 8.083820 4.361184 35 H 5.084544 6.084250 3.317759 10.924785 6.118692 36 H 6.862814 8.894407 3.349041 7.722185 8.172617 37 H 6.827061 9.044393 4.066041 5.637506 8.043305 38 H 7.998349 10.238866 5.828087 3.490270 9.046017 39 H 6.583381 8.611448 4.881051 3.490887 7.425997 40 H 5.113007 7.166268 2.511536 5.648130 6.184481 41 H 4.070497 4.330619 4.901802 10.585478 4.386834 42 H 6.984906 5.956877 8.262009 14.806539 6.898216 43 H 6.625575 5.913553 7.425714 14.613678 6.835783 44 H 3.262950 3.967108 4.052269 10.891605 4.125073 45 H 2.528185 4.201303 2.746057 9.134579 3.763263 46 H 5.591814 6.854571 2.958822 9.579584 6.576972 47 H 6.618228 7.837111 3.472619 10.541167 7.685546 48 H 6.028579 6.809863 4.157298 11.270434 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953194 2.505703 1.501891 2.481010 17 C 7.163175 4.732695 4.781180 3.914677 4.691754 18 C 6.620818 4.331969 4.226435 3.661896 4.345058 19 C 10.283953 8.883730 8.850380 8.888762 9.227552 20 C 7.323159 5.299769 5.225423 4.916012 5.463373 21 C 8.297291 6.323688 6.461962 6.129582 6.763480 22 C 9.169035 7.399759 7.522642 7.323793 7.871660 23 C 9.172332 7.598255 7.554882 7.514454 7.902481 24 C 8.301218 6.773194 6.532767 6.569447 6.830679 25 C 7.334559 5.583055 5.284166 5.209678 5.523106 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558678 3.558897 2.529422 3.631765 3.688051 28 C 4.185990 4.691686 3.804271 4.784156 4.697499 29 C 4.493379 5.048922 4.347064 5.135737 5.137934 30 C 4.198644 4.366753 3.844404 4.425712 4.665963 31 C 3.550105 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596356 7.553062 33 H 1.080664 2.847369 3.527439 4.801007 5.821618 34 H 4.367852 2.664210 1.921354 2.471335 3.047981 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081392 5.685941 5.839988 4.953253 5.697592 37 H 8.536296 6.468890 6.753554 6.299201 7.052298 38 H 10.000296 8.254355 8.482520 8.257725 8.857435 39 H 8.558348 7.242887 6.880277 7.044926 7.164076 40 H 6.801343 5.117951 4.578784 4.582145 4.735593 41 H 3.866231 3.802877 2.723067 3.875152 3.838122 42 H 5.317317 6.094077 5.431388 6.189477 6.109231 43 H 4.861309 5.049462 4.694528 5.099566 5.379332 44 H 2.727155 1.090495 2.193534 2.810508 4.225312 45 H 3.309752 1.091109 2.181672 2.753609 4.188534 46 H 5.989652 4.211117 2.772594 2.166578 1.092407 47 H 6.772783 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233531 2.815952 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590448 2.535598 1.466745 4.226047 0.000000 21 C 4.716912 3.032129 2.500736 3.716767 1.403224 22 C 5.971890 4.410132 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942894 3.760036 2.451131 2.424764 25 C 4.148633 3.760447 2.481928 3.717060 1.403020 26 C 3.850538 6.217345 5.715417 10.201495 6.704821 27 C 4.868684 7.214052 6.515479 10.418053 7.307861 28 C 6.128997 8.515350 7.874786 11.749999 8.692422 29 C 6.577151 8.977096 8.523772 12.808450 9.494577 30 C 5.864867 8.202108 7.933817 12.641160 9.044729 31 C 4.514113 6.830386 6.574633 11.406109 7.713062 32 H 6.760685 7.930240 7.035220 8.807484 7.110783 33 H 5.676587 7.563469 7.156860 11.195693 8.010058 34 H 2.411572 4.130460 3.107314 7.020439 3.705657 35 H 2.121070 4.272563 4.332322 9.781019 5.694211 36 H 3.491382 1.081063 2.215568 6.611670 2.942312 37 H 4.824469 2.746868 2.727993 4.584372 2.163249 38 H 6.862315 5.077543 4.648186 2.673237 3.408985 39 H 6.175243 5.882380 4.631240 2.673440 3.409785 40 H 3.767090 4.026923 2.681441 4.593205 2.153046 41 H 4.889045 7.109841 6.235670 9.645630 6.838938 42 H 7.644929 10.048611 9.603720 13.823507 10.567166 43 H 6.510230 8.766091 8.639191 13.541788 9.826111 44 H 3.358535 5.079291 4.952739 9.799788 6.063227 45 H 2.559666 3.873044 3.486728 8.044838 4.416087 46 H 2.756277 4.797544 4.168461 8.517316 5.049751 47 H 2.702844 4.532570 4.420774 9.432598 5.596544 48 H 3.435154 5.726785 5.396693 10.188771 6.502489 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967748 8.999345 8.948746 7.848958 6.649171 27 C 8.626405 9.519893 9.267740 8.056534 6.988402 28 C 10.012701 10.904167 10.626536 9.394511 8.353505 29 C 10.779927 11.772536 11.621582 10.443302 9.318889 30 C 10.267458 11.363462 11.376515 10.290899 9.073320 31 C 8.911961 10.034641 10.110561 9.076341 7.823796 32 H 7.870852 8.303502 8.027313 7.276945 6.788556 33 H 9.013794 9.972182 10.032691 9.142602 8.093503 34 H 5.029104 5.919977 5.767523 4.660875 3.470320 35 H 6.798025 8.064149 8.383623 7.524477 6.151319 36 H 2.940068 4.261571 5.278892 5.290524 4.290612 37 H 1.085425 2.135493 3.390970 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159207 1.085231 2.150504 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173507 8.950658 8.566804 7.304553 6.340159 42 H 11.858476 12.838613 12.658133 11.460029 10.359185 43 H 11.003501 12.152388 12.248222 11.207627 9.956468 44 H 7.008754 8.164216 8.485012 7.726937 6.498111 45 H 5.334770 6.432233 6.740330 6.042871 4.862320 46 H 6.414287 7.393181 7.255107 6.088651 4.861355 47 H 6.810870 7.960171 8.092001 7.109717 5.797907 48 H 7.817830 8.910146 8.888488 7.763992 6.487878 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505317 5.409706 6.183882 6.968702 7.043647 33 H 3.030662 3.512075 3.879361 3.860342 3.416329 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062525 4.102167 36 H 7.271772 8.289727 9.586769 10.019099 9.199819 37 H 8.272251 9.072975 10.446393 11.099568 10.462136 38 H 9.974959 10.538937 11.924213 12.763881 12.310517 39 H 8.074755 8.095911 9.377909 10.519152 10.509590 40 H 5.839977 6.066723 7.409637 8.421529 8.264765 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961397 4.031805 45 H 3.453183 4.464926 5.683817 6.108720 5.414064 46 H 3.329988 3.685402 4.785855 5.490959 5.257441 47 H 4.009112 4.748894 5.679456 6.002246 5.433259 48 H 2.665062 3.207689 3.966856 4.283291 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360997 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989131 4.939237 0.000000 35 H 2.822374 7.099865 4.712153 3.477652 0.000000 36 H 7.829591 8.735611 8.487372 5.170395 5.219459 37 H 9.082710 8.330914 9.187273 5.557937 6.815580 38 H 10.966886 9.052488 10.808144 6.942214 8.936788 39 H 9.373934 7.330163 9.424480 4.961417 8.060591 40 H 7.073577 6.440863 7.518583 2.702770 5.604252 41 H 3.371261 5.056071 4.098354 3.176403 4.531536 42 H 3.392062 7.725355 4.622343 6.934255 6.071687 43 H 2.137792 7.847874 3.938386 6.552723 4.573019 44 H 2.798014 5.163448 2.683089 3.642089 2.564054 45 H 4.096692 4.614387 3.792526 2.553049 3.056116 46 H 4.259935 7.311404 6.160078 2.614714 3.063811 47 H 4.433113 8.530627 6.745531 3.861259 2.517165 48 H 3.079326 7.764581 5.621800 3.716566 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324856 0.000000 38 H 4.726926 2.462431 0.000000 39 H 6.304284 4.964000 4.308053 0.000000 40 H 4.757446 4.302352 4.962822 2.477660 0.000000 41 H 8.185041 8.731374 9.990709 7.242134 5.376643 42 H 11.087234 12.184089 13.834448 11.493627 9.442190 43 H 9.715359 11.115001 13.068757 11.478070 9.187961 44 H 5.965122 7.011262 8.965105 8.253688 6.074933 45 H 4.771736 5.428759 7.244222 6.627736 4.575817 46 H 5.813797 6.860505 8.424262 6.308050 3.967207 47 H 5.432623 7.011659 8.900197 7.514934 5.116630 48 H 6.732041 8.111481 9.907127 8.017519 5.634192 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958045 4.510629 0.000000 45 H 4.539420 7.164354 6.068055 1.773115 0.000000 46 H 3.523771 6.454828 6.092447 4.758596 4.400916 47 H 4.916923 6.925444 6.014078 4.910571 4.845286 48 H 3.563210 5.188128 4.585724 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737404 0.0661750 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431469541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887383220 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000013 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1358 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1610 1394. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000376 -0.000002965 -0.000001829 2 9 -0.000000553 -0.000001603 -0.000001000 3 9 0.000002137 0.000002571 0.000001275 4 8 0.000000626 0.000000874 0.000000430 5 7 -0.000002039 0.000000621 0.000000897 6 7 -0.000002368 0.000001491 0.000001161 7 7 -0.000002663 0.000002238 0.000001754 8 7 0.000000357 -0.000000936 -0.000000603 9 7 0.000000179 0.000002033 0.000001308 10 6 -0.000002760 0.000002281 0.000002014 11 6 -0.000002555 0.000000964 0.000001186 12 6 -0.000001288 -0.000000298 -0.000000014 13 6 0.000000023 -0.000000155 -0.000000140 14 6 0.000000786 -0.000001232 -0.000001017 15 6 0.000002252 -0.000001211 -0.000001131 16 6 0.000000503 -0.000001764 -0.000000989 17 6 -0.000000274 -0.000002590 -0.000001594 18 6 0.000000097 -0.000001311 -0.000000922 19 6 0.000000019 0.000001536 0.000000809 20 6 0.000000019 -0.000000599 -0.000000496 21 6 -0.000000680 -0.000001056 -0.000000550 22 6 -0.000000646 -0.000000348 -0.000000093 23 6 0.000000180 0.000000715 0.000000479 24 6 0.000000804 0.000001140 0.000000653 25 6 0.000000750 0.000000481 0.000000161 26 6 0.000000565 0.000000121 0.000000003 27 6 0.000001148 0.000001203 0.000000615 28 6 0.000001402 0.000001587 0.000000713 29 6 0.000001133 0.000000787 0.000000333 30 6 0.000000425 -0.000000273 -0.000000201 31 6 0.000000175 -0.000000537 -0.000000469 32 1 -0.000002976 0.000003073 0.000002445 33 1 -0.000002316 0.000000710 0.000000784 34 1 0.000000578 0.000000449 0.000000169 35 1 0.000000346 -0.000002023 -0.000001316 36 1 -0.000000728 -0.000003101 -0.000001869 37 1 -0.000001294 -0.000001870 -0.000000939 38 1 -0.000001225 -0.000000632 -0.000000190 39 1 0.000001398 0.000002002 0.000001023 40 1 0.000001359 0.000000738 0.000000269 41 1 0.000001458 0.000001814 0.000000917 42 1 0.000001354 0.000001080 0.000000464 43 1 0.000000144 -0.000000873 -0.000000570 44 1 -0.000001854 -0.000001092 -0.000000285 45 1 -0.000001687 -0.000000634 -0.000000156 46 1 0.000002730 -0.000000451 -0.000000736 47 1 0.000002738 -0.000001958 -0.000001692 48 1 0.000002598 -0.000000997 -0.000001059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003101 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 0.000000214 RMS 0.000000050 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= -1.36D-11 DEPred=-1.30D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-4.63875149D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278085D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 -0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00001 0.00001 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00001 -0.00001 2.59040 D16 0.54158 -0.00000 0.00000 -0.00001 -0.00001 0.54157 D17 1.48100 0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00608 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11333 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07742 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33831 0.00000 0.00000 0.00001 0.00001 2.33832 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32949 0.00000 0.00000 0.00001 0.00001 1.32950 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02835 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85476 0.00000 0.00000 0.00003 0.00003 2.85479 D74 -0.28469 0.00000 0.00000 0.00003 0.00003 -0.28466 D75 -0.29986 0.00000 0.00000 0.00003 0.00003 -0.29983 D76 2.84387 0.00000 0.00000 0.00003 0.00003 2.84390 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.323148D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995284 7.984994 6.707001 2 9 0 -2.013257 10.796956 2.824106 3 9 0 2.465004 9.474909 0.055339 4 8 0 1.049349 8.394186 4.508635 5 7 0 1.082629 11.161257 5.094714 6 7 0 2.109827 10.877148 5.921980 7 7 0 2.698296 12.493216 4.451689 8 7 0 -0.529510 7.361453 6.476906 9 7 0 3.814723 4.262539 11.911969 10 6 0 3.050882 11.702719 5.498307 11 6 0 1.451408 12.117202 4.223884 12 6 0 -0.144338 10.404385 5.144986 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387561 8.322385 4.373126 15 6 0 -1.376795 7.100106 3.447923 16 6 0 -1.519751 7.874607 5.800606 17 6 0 -2.201346 7.297037 8.062450 18 6 0 -0.888213 7.035641 7.764944 19 6 0 3.015739 4.734965 11.210633 20 6 0 0.111599 6.450097 8.664308 21 6 0 -0.089918 6.416682 10.052584 22 6 0 0.857135 5.851884 10.892020 23 6 0 2.034204 5.314804 10.349165 24 6 0 2.251425 5.349821 8.964343 25 6 0 1.294778 5.913935 8.134132 26 6 0 0.063573 9.644276 2.769432 27 6 0 1.204420 9.322827 2.034225 28 6 0 1.351657 9.799484 0.739532 29 6 0 0.395582 10.598720 0.128777 30 6 0 -0.747997 10.925732 0.851695 31 6 0 -0.893004 10.448035 2.145213 32 1 0 4.024827 11.739398 5.967471 33 1 0 0.788540 12.504020 3.463087 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957265 4.125857 36 1 0 -2.739491 7.104880 8.980150 37 1 0 -0.985598 6.851367 10.484964 38 1 0 0.697374 5.831390 11.965103 39 1 0 3.163181 4.933156 8.548629 40 1 0 1.454068 5.936132 7.061427 41 1 0 1.973104 8.705233 2.482056 42 1 0 0.544974 10.954415 -0.884949 43 1 0 -1.528244 11.547348 0.425290 44 1 0 -0.975345 11.056834 4.874954 45 1 0 -0.275454 10.079371 6.178278 46 1 0 -0.498779 6.482916 3.651681 47 1 0 -2.274106 6.495435 3.601928 48 1 0 -1.346562 7.413056 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893709 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621613 4.241521 4.796236 0.000000 5 N 5.414563 3.856539 5.490904 2.828653 0.000000 6 N 5.919710 5.157817 6.042342 3.047501 1.349156 7 N 7.604429 5.265459 5.337836 4.418633 2.190427 8 N 2.553779 5.229449 7.393939 2.726431 4.352926 9 N 9.344761 12.619557 13.021913 8.917801 10.076290 10 C 7.199899 5.798040 5.910354 3.991488 2.080886 11 C 6.558512 3.963121 5.038438 3.755474 1.344683 12 C 4.052312 3.005571 5.794575 2.422959 1.442509 13 C 4.016606 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744879 3.802753 5.648782 2.947190 5.025300 16 C 1.735205 4.200384 7.172679 2.922229 4.251204 17 C 1.714895 6.302782 9.520072 4.939671 5.875725 18 C 2.541705 6.310714 8.753977 4.025338 5.294815 19 C 8.183996 11.505320 12.133052 7.885009 9.079571 20 C 3.979910 7.584073 9.423500 4.682785 5.989986 21 C 4.700392 8.668157 10.762216 5.995317 6.961777 22 C 6.075004 9.888586 11.538856 6.873707 7.864417 23 C 6.759514 10.151968 11.111026 6.675652 7.918065 24 C 6.290285 9.249936 9.819996 5.528696 7.079047 25 C 4.972989 7.936206 8.906001 4.399558 6.067739 26 C 5.254928 2.375896 3.627928 2.357817 2.957472 27 C 6.423562 3.626350 2.351210 2.647475 3.572290 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848730 3.620304 2.356024 4.946770 5.044701 30 C 6.926965 2.346885 3.614200 4.797122 4.627080 31 C 5.594288 1.355584 4.073177 3.684670 3.620963 32 H 7.995275 6.872220 6.520296 4.708729 3.122896 33 H 6.727696 3.342518 4.857858 4.248756 2.133473 34 H 4.076000 4.769019 5.747059 0.978935 3.238997 35 H 2.859139 2.265272 6.244623 3.361279 4.105007 36 H 2.450967 7.214965 10.599814 6.001005 6.794072 37 H 4.426845 8.678279 11.294544 6.499063 7.204687 38 H 6.776531 10.749986 12.579436 7.892448 8.703916 39 H 7.115616 9.692772 9.656652 5.724383 7.419398 40 H 4.911231 7.321533 7.913925 3.566872 5.595342 41 H 6.561538 4.514795 2.592937 2.248799 3.694724 42 H 8.887553 4.508484 2.599922 5.991653 6.007348 43 H 7.369021 2.559813 4.514188 5.767159 5.363697 44 H 4.107645 2.313175 6.129207 3.365007 2.072307 45 H 3.473246 3.845174 6.735419 2.717105 2.046700 46 H 4.221819 4.646447 5.538024 2.604615 5.144907 47 H 3.518574 4.379056 6.626818 3.933538 5.938516 48 H 4.646177 3.474806 4.927621 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431044 6.391809 0.000000 9 N 9.085135 11.164507 7.616794 0.000000 10 C 1.321610 1.358164 5.711695 9.852654 0.000000 11 C 2.203357 1.322124 5.622926 11.242226 2.086688 12 C 2.430738 3.595059 3.343920 9.959342 3.466979 13 C 3.268104 4.342750 2.936114 9.932267 4.233654 14 C 4.599727 5.839197 2.466887 10.018995 5.691438 15 C 5.704694 6.833707 3.156094 10.326845 6.707641 16 C 4.712093 6.398675 1.304333 8.879888 5.969632 17 C 5.998751 8.002772 2.305024 7.760159 7.319205 18 C 5.209793 7.322966 1.376178 6.856057 6.514272 19 C 8.155791 10.294394 6.471121 1.163372 9.010078 20 C 5.577818 7.807461 2.454856 5.389419 6.800955 21 C 6.465023 8.721722 3.724421 4.831549 7.651684 22 C 7.178009 9.432657 4.867732 3.509080 8.254510 23 C 7.109525 9.314012 5.075016 2.592271 8.085166 24 C 6.310892 8.461195 4.238822 3.509214 7.280924 25 C 5.494670 7.669236 2.858274 4.832110 6.598598 26 C 3.955463 4.229446 4.394131 11.252564 4.539599 27 C 4.283727 4.257601 5.156638 11.401317 4.590553 28 C 5.347331 4.780140 6.511547 12.710146 5.399593 29 C 6.047922 5.251587 7.185710 13.808741 6.091082 30 C 5.820422 5.224356 6.662944 13.694752 6.051958 31 C 4.844080 4.732867 5.331293 12.482491 5.326510 32 H 2.100660 2.150703 6.337817 9.554299 1.081679 33 H 3.230893 2.150493 6.104618 12.184556 3.146807 34 H 3.245666 4.995454 1.870688 8.083820 4.361171 35 H 5.084543 6.084250 3.317759 10.924785 6.118691 36 H 6.862819 8.894416 3.349041 7.722188 8.172624 37 H 6.827107 9.044443 4.066047 5.637504 8.043354 38 H 7.998376 10.238896 5.828091 3.490270 9.046046 39 H 6.583302 8.611360 4.881047 3.490887 7.425904 40 H 5.112924 7.166183 2.511531 5.648129 6.184390 41 H 4.070502 4.330609 4.901800 10.585479 4.386833 42 H 6.984914 5.956880 8.262009 14.806539 6.898224 43 H 6.625582 5.913560 7.425715 14.613677 6.835791 44 H 3.262949 3.967112 4.052266 10.891592 4.125075 45 H 2.528182 4.201303 2.746052 9.134565 3.763261 46 H 5.591812 6.854561 2.958828 9.579600 6.576965 47 H 6.618226 7.837107 3.472621 10.541179 7.685542 48 H 6.028581 6.809860 4.157302 11.270447 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325130 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811377 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953196 2.505704 1.501892 2.481009 17 C 7.163183 4.732703 4.781183 3.914677 4.691750 18 C 6.620816 4.331970 4.226437 3.661897 4.345059 19 C 10.283930 8.883720 8.850379 8.888764 9.227563 20 C 7.323151 5.299766 5.225424 4.916013 5.463378 21 C 8.297311 6.323706 6.461975 6.129586 6.763481 22 C 9.169046 7.399771 7.522652 7.323798 7.871663 23 C 9.172314 7.598246 7.554881 7.514456 7.902491 24 C 8.301170 6.773166 6.532754 6.569446 6.830693 25 C 7.334514 5.583026 5.284152 5.209677 5.523120 26 C 3.186986 2.502848 1.520204 2.534762 3.001301 27 C 3.558672 3.558898 2.529422 3.631763 3.688049 28 C 4.185986 4.691688 3.804271 4.784155 4.697497 29 C 4.493379 5.048924 4.347065 5.135737 5.137933 30 C 4.198647 4.366756 3.844404 4.425713 4.665962 31 C 3.550107 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596352 7.553058 33 H 1.080664 2.847370 3.527434 4.801006 5.821614 34 H 4.367840 2.664206 1.921353 2.471336 3.047985 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081403 5.685950 5.839992 4.953252 5.697587 37 H 8.536343 6.468927 6.753578 6.299209 7.052295 38 H 10.000324 8.254377 8.482536 8.257731 8.857436 39 H 8.558277 7.242845 6.880255 7.044923 7.164095 40 H 6.801271 5.117903 4.578755 4.582141 4.735614 41 H 3.866222 3.802878 2.723067 3.875150 3.838119 42 H 5.317319 6.094080 5.431388 6.189477 6.109229 43 H 4.861314 5.049465 4.694528 5.099568 5.379332 44 H 2.727160 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989643 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233533 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226048 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217348 5.715419 10.201494 6.704822 27 C 4.868683 7.214053 6.515480 10.418052 7.307861 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977099 8.523773 12.808449 9.494578 30 C 5.864869 8.202112 7.933819 12.641159 9.044730 31 C 4.514116 6.830391 6.574636 11.406108 7.713063 32 H 6.760680 7.930242 7.035213 8.807445 7.110766 33 H 5.676589 7.563480 7.156861 11.195674 8.010052 34 H 2.411573 4.130464 3.107317 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611673 2.942314 37 H 4.824474 2.746861 2.727994 4.584370 2.163250 38 H 6.862317 5.077539 4.648187 2.673236 3.408985 39 H 6.175241 5.882385 4.631241 2.673440 3.409786 40 H 3.767088 4.026929 2.681443 4.593204 2.153046 41 H 4.889044 7.109841 6.235670 9.645630 6.838939 42 H 7.644930 10.048614 9.603722 13.823507 10.567167 43 H 6.510232 8.766095 8.639194 13.541786 9.826112 44 H 3.358538 5.079299 4.952740 9.799776 6.063224 45 H 2.559666 3.873053 3.486729 8.044825 4.416082 46 H 2.756278 4.797542 4.168465 8.517331 5.049759 47 H 2.702842 4.532562 4.420772 9.432609 5.596547 48 H 3.435154 5.726781 5.396695 10.188783 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410826 1.386597 0.000000 26 C 7.967761 8.999356 8.948746 7.848946 6.649158 27 C 8.626417 9.519905 9.267740 8.056521 6.988388 28 C 10.012714 10.904179 10.626536 9.394498 8.353492 29 C 10.779940 11.772548 11.621582 10.443290 9.318877 30 C 10.267471 11.363473 11.376515 10.290888 9.073308 31 C 8.911974 10.034651 10.110561 9.076330 7.823784 32 H 7.870870 8.303510 8.027280 7.276874 6.788491 33 H 9.013815 9.972195 10.032675 9.142561 8.093464 34 H 5.029117 5.919988 5.767524 4.660863 3.470305 35 H 6.798029 8.064152 8.383623 7.524474 6.151316 36 H 2.940062 4.261568 5.278895 5.290531 4.290619 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173520 8.950669 8.566805 7.304540 6.340145 42 H 11.858489 12.838624 12.658133 11.460018 10.359173 43 H 11.003514 12.152398 12.248222 11.207617 9.956457 44 H 7.008770 8.164225 8.485003 7.726910 6.498085 45 H 5.334788 6.432244 6.740319 6.042840 4.862287 46 H 6.414290 7.393187 7.255121 6.088670 4.861373 47 H 6.810862 7.960168 8.092010 7.109737 5.797926 48 H 7.817832 8.910151 8.888498 7.764006 6.487891 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409708 6.183887 6.968710 7.043655 33 H 3.030655 3.512064 3.879352 3.860337 3.416329 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009262 5.062527 4.102169 36 H 7.271775 8.289728 9.586771 10.019102 9.199823 37 H 8.272275 9.072998 10.446416 11.099591 10.462160 38 H 9.974976 10.538955 11.924232 12.763899 12.310534 39 H 8.074734 8.095888 9.377886 10.519131 10.509570 40 H 5.839951 6.066695 7.409611 8.421505 8.264743 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740054 3.978430 4.908929 4.961402 4.031810 45 H 3.453184 4.464926 5.683818 6.108721 5.414066 46 H 3.329984 3.685396 4.785849 5.490954 5.257437 47 H 4.009113 4.748892 5.679454 6.002246 5.433260 48 H 2.665063 3.207689 3.966855 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989118 4.939226 0.000000 35 H 2.822377 7.099864 4.712157 3.477652 0.000000 36 H 7.829595 8.735616 8.487385 5.170399 5.219458 37 H 9.082734 8.330964 9.187318 5.557960 6.815587 38 H 10.966903 9.052518 10.808172 6.942230 8.936792 39 H 9.373914 7.330057 9.424417 4.961396 8.060586 40 H 7.073555 6.440764 7.518519 2.702734 5.604247 41 H 3.371261 5.056071 4.098341 3.176401 4.531535 42 H 3.392062 7.725364 4.622339 6.934254 6.071689 43 H 2.137792 7.847882 3.938390 6.552724 4.573022 44 H 2.798018 5.163449 2.683096 3.642086 2.564056 45 H 4.096694 4.614385 3.792528 2.553044 3.056115 46 H 4.259933 7.311396 6.160069 2.614719 3.063811 47 H 4.433114 8.530621 6.745529 3.861262 2.517166 48 H 3.079326 7.764581 5.621796 3.716571 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324839 0.000000 38 H 4.726919 2.462429 0.000000 39 H 6.304294 4.963999 4.308053 0.000000 40 H 4.757458 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731396 9.990728 7.242110 5.376612 42 H 11.087236 12.184112 13.834466 11.493605 9.442167 43 H 9.715363 11.115024 13.068773 11.478050 9.187940 44 H 5.965131 7.011296 8.965125 8.253648 6.074891 45 H 4.771746 5.428799 7.244244 6.627691 4.575764 46 H 5.813795 6.860504 8.424266 6.308074 3.967235 47 H 5.432613 7.011643 8.900188 7.514962 5.116663 48 H 6.732036 8.111480 9.907129 8.017537 5.634210 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510634 0.000000 45 H 4.539419 7.164356 6.068057 1.773115 0.000000 46 H 3.523765 6.454823 6.092444 4.758597 4.400915 47 H 4.916920 6.925444 6.014080 4.910574 4.845285 48 H 3.563211 5.188127 4.585723 4.419879 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8433365555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7889279253 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000013 -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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2022. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 3296 2992. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2022. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2269 255. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000044 -0.000003071 -0.000001920 2 9 -0.000000477 -0.000001652 -0.000000889 3 9 0.000002081 0.000002600 0.000001296 4 8 0.000000623 0.000000614 0.000000307 5 7 -0.000002064 0.000000761 0.000000666 6 7 -0.000002149 0.000001406 0.000001423 7 7 -0.000003014 0.000002084 0.000001929 8 7 0.000000531 -0.000000819 -0.000000686 9 7 0.000000163 0.000002042 0.000001278 10 6 -0.000002705 0.000002340 0.000001827 11 6 -0.000002244 0.000001287 0.000001043 12 6 -0.000001576 -0.000000427 0.000000031 13 6 0.000000230 -0.000000202 -0.000000129 14 6 0.000000734 -0.000001396 -0.000000898 15 6 0.000002349 -0.000001136 -0.000001123 16 6 0.000000234 -0.000001495 -0.000001202 17 6 -0.000000464 -0.000002471 -0.000001493 18 6 -0.000000061 -0.000001428 -0.000000822 19 6 -0.000000011 0.000001545 0.000000798 20 6 0.000000062 -0.000000695 -0.000000336 21 6 -0.000000671 -0.000000989 -0.000000458 22 6 -0.000000518 -0.000000376 -0.000000149 23 6 0.000000084 0.000000752 0.000000506 24 6 0.000000815 0.000001119 0.000000684 25 6 0.000000859 0.000000372 0.000000142 26 6 0.000000431 0.000000181 0.000000023 27 6 0.000001189 0.000001256 0.000000553 28 6 0.000001520 0.000001492 0.000000749 29 6 0.000001089 0.000000834 0.000000323 30 6 0.000000457 -0.000000263 -0.000000285 31 6 0.000000126 -0.000000615 -0.000000310 32 1 -0.000003057 0.000003077 0.000002458 33 1 -0.000002316 0.000000634 0.000000838 34 1 0.000000532 0.000000459 0.000000221 35 1 0.000000357 -0.000001994 -0.000001344 36 1 -0.000000657 -0.000003145 -0.000001852 37 1 -0.000001296 -0.000001803 -0.000000964 38 1 -0.000001224 -0.000000590 -0.000000213 39 1 0.000001360 0.000001959 0.000001005 40 1 0.000001320 0.000000719 0.000000189 41 1 0.000001449 0.000001828 0.000000905 42 1 0.000001355 0.000001084 0.000000455 43 1 0.000000138 -0.000000872 -0.000000582 44 1 -0.000001834 -0.000000975 -0.000000409 45 1 -0.000001743 -0.000000612 -0.000000061 46 1 0.000002705 -0.000000456 -0.000000746 47 1 0.000002730 -0.000001963 -0.000001703 48 1 0.000002602 -0.000001001 -0.000001073 ------------------------------------------------------------------- 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 0.000000221 RMS 0.000000053 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= 3.68D-11 DEPred=-1.32D-11 R=-2.78D+00 Trust test=-2.78D+00 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-4.95438054D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278073D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28549 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09594 -0.00000 0.00000 -0.00001 -0.00001 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00001 0.00001 2.59041 D16 0.54157 0.00000 0.00000 0.00001 0.00001 0.54158 D17 1.48099 0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94595 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00608 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11333 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07742 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33832 -0.00000 0.00000 -0.00001 -0.00001 2.33831 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32950 -0.00000 0.00000 -0.00001 -0.00001 1.32949 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02835 D73 2.85479 -0.00000 0.00000 -0.00003 -0.00003 2.85476 D74 -0.28466 -0.00000 0.00000 -0.00003 -0.00003 -0.28469 D75 -0.29983 -0.00000 0.00000 -0.00003 -0.00003 -0.29986 D76 2.84390 -0.00000 0.00000 -0.00003 -0.00003 2.84387 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.391757D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995278 7.985003 6.707003 2 9 0 -2.013258 10.796945 2.824102 3 9 0 2.465016 9.474920 0.055347 4 8 0 1.049353 8.394188 4.508639 5 7 0 1.082619 11.161266 5.094712 6 7 0 2.109820 10.877163 5.921977 7 7 0 2.698272 12.493243 4.451693 8 7 0 -0.529508 7.361449 6.476905 9 7 0 3.814715 4.262513 11.911961 10 6 0 3.050867 11.702745 5.498307 11 6 0 1.451388 12.117219 4.223887 12 6 0 -0.144344 10.404385 5.144985 13 6 0 -0.083826 9.167761 4.205480 14 6 0 -1.387556 8.322380 4.373125 15 6 0 -1.376783 7.100099 3.447924 16 6 0 -1.519747 7.874606 5.800606 17 6 0 -2.201341 7.297048 8.062453 18 6 0 -0.888210 7.035643 7.764945 19 6 0 3.015733 4.734944 11.210627 20 6 0 0.111601 6.450094 8.664308 21 6 0 -0.089897 6.416717 10.052588 22 6 0 0.857154 5.851913 10.892022 23 6 0 2.034200 5.314790 10.349161 24 6 0 2.251402 5.349770 8.964335 25 6 0 1.294757 5.913891 8.134126 26 6 0 0.063577 9.644274 2.769434 27 6 0 1.204428 9.322831 2.034229 28 6 0 1.351666 9.799489 0.739536 29 6 0 0.395589 10.598720 0.128780 30 6 0 -0.747994 10.925727 0.851694 31 6 0 -0.893002 10.448029 2.145212 32 1 0 4.024812 11.739432 5.967471 33 1 0 0.788516 12.504033 3.463091 34 1 0 0.848975 7.941035 5.352922 35 1 0 -2.242247 8.957257 4.125852 36 1 0 -2.739483 7.104894 8.980155 37 1 0 -0.985559 6.851437 10.484970 38 1 0 0.697409 5.831448 11.965108 39 1 0 3.163140 4.933072 8.548617 40 1 0 1.454032 5.936061 7.061418 41 1 0 1.973114 8.705241 2.482062 42 1 0 0.544981 10.954415 -0.884947 43 1 0 -1.528243 11.547339 0.425287 44 1 0 -0.975352 11.056830 4.874948 45 1 0 -0.275460 10.079374 6.178278 46 1 0 -0.498767 6.482911 3.651688 47 1 0 -2.274093 6.495427 3.601925 48 1 0 -1.346545 7.413047 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893700 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621609 4.241520 4.796238 0.000000 5 N 5.414552 3.856534 5.490901 2.828659 0.000000 6 N 5.919702 5.157813 6.042334 3.047504 1.349156 7 N 7.604417 5.265453 5.337840 4.418646 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352932 9 N 9.344760 12.619559 13.021912 8.917800 10.076310 10 C 7.199890 5.798034 5.910350 3.991497 2.080886 11 C 6.558499 3.963116 5.038443 3.755486 1.344683 12 C 4.052300 3.005568 5.794573 2.422961 1.442510 13 C 4.016601 2.878394 4.880015 1.405139 2.474953 14 C 2.854047 2.985707 5.900328 2.441730 3.831675 15 C 3.744887 3.802752 5.648786 2.947188 5.025300 16 C 1.735204 4.200380 7.172681 2.922228 4.251203 17 C 1.714895 6.302775 9.520072 4.939668 5.875718 18 C 2.541704 6.310709 8.753977 4.025335 5.294816 19 C 8.183994 11.505321 12.133051 7.885009 9.079590 20 C 3.979910 7.584071 9.423500 4.682783 5.989994 21 C 4.700393 8.668144 10.762203 5.995302 6.961757 22 C 6.075005 9.888576 11.538844 6.873695 7.864405 23 C 6.759512 10.151968 11.111026 6.675651 7.918081 24 C 6.290282 9.249946 9.820009 5.528710 7.079090 25 C 4.972986 7.936216 8.906015 4.399574 6.067782 26 C 5.254924 2.375896 3.627928 2.357818 2.957470 27 C 6.423560 3.626350 2.351210 2.647476 3.572287 28 C 7.602561 4.082040 1.346480 4.033906 4.571037 29 C 7.848727 3.620304 2.356024 4.946771 5.044696 30 C 6.926960 2.346885 3.614200 4.797123 4.627075 31 C 5.594282 1.355584 4.073177 3.684670 3.620959 32 H 7.995267 6.872215 6.520291 4.708737 3.122896 33 H 6.727680 3.342512 4.857870 4.248768 2.133473 34 H 4.075996 4.769018 5.747060 0.978935 3.239005 35 H 2.859139 2.265268 6.244623 3.361279 4.105007 36 H 2.450968 7.214959 10.599814 6.001001 6.794063 37 H 4.426847 8.678254 11.294520 6.499037 7.204642 38 H 6.776533 10.749970 12.579417 7.892428 8.703888 39 H 7.115612 9.692790 9.656677 5.724408 7.419462 40 H 4.911225 7.321553 7.913952 3.566908 5.595412 41 H 6.561538 4.514795 2.592937 2.248800 3.694723 42 H 8.887550 4.508484 2.599922 5.991654 6.007343 43 H 7.369015 2.559814 4.514188 5.767159 5.363692 44 H 4.107632 2.313170 6.129203 3.365008 2.072306 45 H 3.473233 3.845171 6.735418 2.717108 2.046701 46 H 4.221824 4.646447 5.538032 2.604614 5.144910 47 H 3.518587 4.379053 6.626821 3.933537 5.938517 48 H 4.646184 3.474807 4.927622 3.338422 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431054 6.391819 0.000000 9 N 9.085162 11.164541 7.616792 0.000000 10 C 1.321610 1.358164 5.711706 9.852689 0.000000 11 C 2.203357 1.322123 5.622933 11.242251 2.086688 12 C 2.430739 3.595059 3.343923 9.959353 3.466979 13 C 3.268104 4.342755 2.936114 9.932268 4.233656 14 C 4.599728 5.839201 2.466886 10.018992 5.691441 15 C 5.704695 6.833712 3.156090 10.326833 6.707645 16 C 4.712095 6.398677 1.304333 8.879886 5.969635 17 C 5.998747 8.002764 2.305024 7.760158 7.319201 18 C 5.209797 7.322970 1.376178 6.856056 6.514278 19 C 8.155817 10.294424 6.471119 1.163372 9.010110 20 C 5.577830 7.807473 2.454856 5.389418 6.800969 21 C 6.465004 8.721702 3.724417 4.831549 7.651664 22 C 7.177998 9.432646 4.867729 3.509079 8.254500 23 C 7.109547 9.314038 5.075015 2.592271 8.085194 24 C 6.310947 8.461255 4.238823 3.509213 7.280988 25 C 5.494724 7.669291 2.858277 4.832110 6.598658 26 C 3.955459 4.229449 4.394130 11.252564 4.539598 27 C 4.283721 4.257606 5.156638 11.401316 4.590551 28 C 5.347324 4.780143 6.511547 12.710145 5.399589 29 C 6.047914 5.251585 7.185710 13.808741 6.091075 30 C 5.820415 5.224352 6.662942 13.694752 6.051951 31 C 4.844074 4.732865 5.331291 12.482492 5.326506 32 H 2.100660 2.150703 6.337829 9.554341 1.081679 33 H 3.230893 2.150493 6.104623 12.184578 3.146808 34 H 3.245674 4.995470 1.870687 8.083819 4.361184 35 H 5.084544 6.084250 3.317759 10.924784 6.118692 36 H 6.862813 8.894406 3.349041 7.722185 8.172617 37 H 6.827060 9.044392 4.066040 5.637505 8.043304 38 H 7.998348 10.238865 5.828087 3.490270 9.046016 39 H 6.583383 8.611450 4.881051 3.490886 7.426000 40 H 5.113009 7.166270 2.511536 5.648129 6.184484 41 H 4.070497 4.330619 4.901802 10.585477 4.386834 42 H 6.984905 5.956877 8.262009 14.806539 6.898216 43 H 6.625575 5.913553 7.425714 14.613678 6.835783 44 H 3.262950 3.967108 4.052269 10.891605 4.125073 45 H 2.528185 4.201303 2.746058 9.134579 3.763263 46 H 5.591814 6.854572 2.958822 9.579584 6.576972 47 H 6.618228 7.837111 3.472618 10.541166 7.685546 48 H 6.028579 6.809863 4.157298 11.270433 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953194 2.505703 1.501891 2.481010 17 C 7.163174 4.732695 4.781180 3.914677 4.691755 18 C 6.620817 4.331969 4.226435 3.661896 4.345058 19 C 10.283953 8.883730 8.850380 8.888762 9.227552 20 C 7.323160 5.299769 5.225423 4.916012 5.463373 21 C 8.297291 6.323688 6.461962 6.129582 6.763480 22 C 9.169035 7.399759 7.522641 7.323793 7.871660 23 C 9.172333 7.598255 7.554882 7.514454 7.902481 24 C 8.301219 6.773195 6.532767 6.569447 6.830678 25 C 7.334560 5.583055 5.284167 5.209678 5.523106 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558678 3.558896 2.529422 3.631765 3.688051 28 C 4.185990 4.691686 3.804271 4.784156 4.697500 29 C 4.493379 5.048922 4.347064 5.135737 5.137935 30 C 4.198645 4.366753 3.844404 4.425712 4.665963 31 C 3.550106 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596356 7.553062 33 H 1.080664 2.847369 3.527440 4.801007 5.821618 34 H 4.367853 2.664210 1.921354 2.471335 3.047981 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081392 5.685941 5.839988 4.953253 5.697592 37 H 8.536295 6.468889 6.753553 6.299201 7.052298 38 H 10.000295 8.254355 8.482519 8.257725 8.857435 39 H 8.558350 7.242888 6.880278 7.044926 7.164075 40 H 6.801345 5.117952 4.578785 4.582145 4.735592 41 H 3.866231 3.802877 2.723067 3.875152 3.838122 42 H 5.317318 6.094077 5.431388 6.189477 6.109231 43 H 4.861309 5.049462 4.694528 5.099566 5.379332 44 H 2.727155 1.090495 2.193534 2.810508 4.225312 45 H 3.309752 1.091109 2.181672 2.753609 4.188534 46 H 5.989652 4.211117 2.772594 2.166578 1.092407 47 H 6.772783 4.711350 3.507551 2.172200 1.092936 48 H 5.768929 4.233531 2.815952 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726344 6.610086 5.692689 0.000000 20 C 3.590448 2.535598 1.466745 4.226046 0.000000 21 C 4.716913 3.032130 2.500736 3.716767 1.403224 22 C 5.971890 4.410132 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942894 3.760036 2.451130 2.424764 25 C 4.148633 3.760447 2.481928 3.717060 1.403020 26 C 3.850538 6.217345 5.715417 10.201494 6.704821 27 C 4.868684 7.214052 6.515479 10.418052 7.307861 28 C 6.128997 8.515349 7.874786 11.749999 8.692422 29 C 6.577151 8.977096 8.523772 12.808449 9.494577 30 C 5.864867 8.202108 7.933817 12.641160 9.044729 31 C 4.514113 6.830386 6.574633 11.406108 7.713061 32 H 6.760685 7.930240 7.035220 8.807484 7.110783 33 H 5.676587 7.563469 7.156860 11.195693 8.010058 34 H 2.411572 4.130460 3.107314 7.020439 3.705657 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215568 6.611670 2.942312 37 H 4.824469 2.746868 2.727993 4.584371 2.163249 38 H 6.862315 5.077543 4.648186 2.673236 3.408984 39 H 6.175243 5.882380 4.631240 2.673440 3.409785 40 H 3.767090 4.026922 2.681441 4.593205 2.153046 41 H 4.889045 7.109841 6.235670 9.645629 6.838938 42 H 7.644929 10.048611 9.603720 13.823507 10.567166 43 H 6.510230 8.766091 8.639191 13.541787 9.826111 44 H 3.358535 5.079291 4.952739 9.799787 6.063227 45 H 2.559665 3.873044 3.486728 8.044838 4.416088 46 H 2.756277 4.797544 4.168461 8.517315 5.049751 47 H 2.702844 4.532571 4.420774 9.432597 5.596544 48 H 3.435154 5.726785 5.396693 10.188770 6.502488 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967748 8.999345 8.948746 7.848958 6.649171 27 C 8.626404 9.519893 9.267740 8.056534 6.988402 28 C 10.012701 10.904167 10.626535 9.394511 8.353506 29 C 10.779927 11.772536 11.621582 10.443302 9.318889 30 C 10.267458 11.363462 11.376514 10.290899 9.073320 31 C 8.911961 10.034641 10.110560 9.076341 7.823796 32 H 7.870852 8.303501 8.027313 7.276947 6.788557 33 H 9.013794 9.972182 10.032691 9.142603 8.093504 34 H 5.029103 5.919976 5.767523 4.660875 3.470320 35 H 6.798025 8.064149 8.383623 7.524477 6.151319 36 H 2.940069 4.261572 5.278892 5.290524 4.290612 37 H 1.085425 2.135493 3.390970 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084695 41 H 8.173507 8.950657 8.566804 7.304553 6.340160 42 H 11.858475 12.838612 12.658133 11.460029 10.359185 43 H 11.003501 12.152388 12.248222 11.207628 9.956468 44 H 7.008754 8.164216 8.485012 7.726938 6.498112 45 H 5.334770 6.432233 6.740330 6.042872 4.862321 46 H 6.414287 7.393180 7.255107 6.088650 4.861354 47 H 6.810870 7.960171 8.092001 7.109717 5.797906 48 H 7.817830 8.910146 8.888487 7.763991 6.487877 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505316 5.409706 6.183881 6.968702 7.043647 33 H 3.030662 3.512075 3.879362 3.860342 3.416329 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062525 4.102167 36 H 7.271772 8.289727 9.586769 10.019099 9.199819 37 H 8.272251 9.072974 10.446392 11.099567 10.462136 38 H 9.974959 10.538936 11.924213 12.763880 12.310517 39 H 8.074755 8.095912 9.377910 10.519153 10.509591 40 H 5.839977 6.066724 7.409638 8.421530 8.264765 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961397 4.031805 45 H 3.453183 4.464926 5.683817 6.108720 5.414064 46 H 3.329988 3.685402 4.785855 5.490959 5.257441 47 H 4.009112 4.748894 5.679456 6.002246 5.433259 48 H 2.665062 3.207689 3.966856 4.283291 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360997 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989132 4.939237 0.000000 35 H 2.822374 7.099865 4.712153 3.477651 0.000000 36 H 7.829591 8.735611 8.487371 5.170395 5.219460 37 H 9.082709 8.330913 9.187272 5.557936 6.815580 38 H 10.966885 9.052487 10.808143 6.942213 8.936788 39 H 9.373934 7.330166 9.424482 4.961418 8.060591 40 H 7.073578 6.440865 7.518584 2.702771 5.604252 41 H 3.371261 5.056071 4.098354 3.176403 4.531536 42 H 3.392062 7.725355 4.622344 6.934255 6.071687 43 H 2.137792 7.847874 3.938386 6.552723 4.573019 44 H 2.798014 5.163448 2.683089 3.642089 2.564054 45 H 4.096692 4.614387 3.792526 2.553049 3.056116 46 H 4.259935 7.311404 6.160078 2.614714 3.063811 47 H 4.433113 8.530627 6.745531 3.861259 2.517165 48 H 3.079326 7.764581 5.621800 3.716566 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726926 2.462430 0.000000 39 H 6.304284 4.964000 4.308053 0.000000 40 H 4.757446 4.302352 4.962821 2.477660 0.000000 41 H 8.185041 8.731373 9.990709 7.242134 5.376644 42 H 11.087234 12.184088 13.834447 11.493627 9.442190 43 H 9.715359 11.115000 13.068756 11.478070 9.187961 44 H 5.965122 7.011261 8.965105 8.253689 6.074935 45 H 4.771735 5.428759 7.244222 6.627738 4.575819 46 H 5.813798 6.860505 8.424262 6.308049 3.967207 47 H 5.432623 7.011660 8.900197 7.514933 5.116629 48 H 6.732041 8.111481 9.907126 8.017518 5.634191 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958044 4.510629 0.000000 45 H 4.539420 7.164354 6.068055 1.773115 0.000000 46 H 3.523772 6.454828 6.092447 4.758596 4.400916 47 H 4.916923 6.925444 6.014078 4.910571 4.845286 48 H 3.563211 5.188128 4.585724 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737404 0.0661750 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431706399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887620079 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000013 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3299. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3299. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2427 95. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000380 -0.000002963 -0.000001830 2 9 -0.000000553 -0.000001602 -0.000001002 3 9 0.000002137 0.000002571 0.000001276 4 8 0.000000625 0.000000877 0.000000432 5 7 -0.000002038 0.000000620 0.000000899 6 7 -0.000002370 0.000001493 0.000001160 7 7 -0.000002663 0.000002240 0.000001754 8 7 0.000000357 -0.000000941 -0.000000594 9 7 0.000000169 0.000002039 0.000001300 10 6 -0.000002757 0.000002280 0.000002014 11 6 -0.000002556 0.000000962 0.000001185 12 6 -0.000001289 -0.000000295 -0.000000014 13 6 0.000000022 -0.000000157 -0.000000140 14 6 0.000000785 -0.000001230 -0.000001018 15 6 0.000002251 -0.000001212 -0.000001132 16 6 0.000000501 -0.000001768 -0.000000981 17 6 -0.000000264 -0.000002592 -0.000001600 18 6 0.000000102 -0.000001313 -0.000000915 19 6 0.000000129 0.000001470 0.000000905 20 6 0.000000011 -0.000000592 -0.000000506 21 6 -0.000000702 -0.000001045 -0.000000557 22 6 -0.000000734 -0.000000305 -0.000000070 23 6 0.000000180 0.000000715 0.000000478 24 6 0.000000804 0.000001150 0.000000556 25 6 0.000000738 0.000000491 0.000000138 26 6 0.000000565 0.000000120 0.000000001 27 6 0.000001148 0.000001202 0.000000616 28 6 0.000001403 0.000001587 0.000000712 29 6 0.000001132 0.000000787 0.000000332 30 6 0.000000424 -0.000000273 -0.000000199 31 6 0.000000174 -0.000000536 -0.000000472 32 1 -0.000002975 0.000003073 0.000002444 33 1 -0.000002315 0.000000710 0.000000785 34 1 0.000000580 0.000000450 0.000000166 35 1 0.000000346 -0.000002023 -0.000001316 36 1 -0.000000726 -0.000003100 -0.000001871 37 1 -0.000001286 -0.000001875 -0.000000944 38 1 -0.000001226 -0.000000634 -0.000000174 39 1 0.000001412 0.000001996 0.000001018 40 1 0.000001358 0.000000739 0.000000279 41 1 0.000001459 0.000001814 0.000000917 42 1 0.000001354 0.000001080 0.000000464 43 1 0.000000144 -0.000000873 -0.000000570 44 1 -0.000001856 -0.000001095 -0.000000282 45 1 -0.000001685 -0.000000634 -0.000000157 46 1 0.000002731 -0.000000451 -0.000000735 47 1 0.000002738 -0.000001958 -0.000001692 48 1 0.000002598 -0.000000997 -0.000001059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003100 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 0.000000222 RMS 0.000000052 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= 9.55D-12 DEPred=-1.39D-11 R=-6.86D-01 Trust test=-6.86D-01 RLast= 7.17D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-4.92020513D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278085D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28549 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00001 0.00001 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00001 -0.00001 2.59040 D16 0.54158 -0.00000 0.00000 -0.00001 -0.00001 0.54157 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00608 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11333 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07742 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33831 0.00000 0.00000 0.00001 0.00001 2.33832 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32949 0.00000 0.00000 0.00001 0.00001 1.32950 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02835 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85476 0.00000 0.00000 0.00003 0.00003 2.85479 D74 -0.28469 0.00000 0.00000 0.00003 0.00003 -0.28466 D75 -0.29986 0.00000 0.00000 0.00003 0.00003 -0.29983 D76 2.84387 0.00000 0.00000 0.00003 0.00003 2.84391 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.407624D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995284 7.984994 6.707001 2 9 0 -2.013257 10.796956 2.824106 3 9 0 2.465004 9.474909 0.055339 4 8 0 1.049349 8.394186 4.508635 5 7 0 1.082629 11.161257 5.094714 6 7 0 2.109827 10.877148 5.921980 7 7 0 2.698296 12.493216 4.451689 8 7 0 -0.529510 7.361453 6.476906 9 7 0 3.814723 4.262539 11.911969 10 6 0 3.050882 11.702719 5.498307 11 6 0 1.451408 12.117202 4.223884 12 6 0 -0.144338 10.404385 5.144986 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387561 8.322385 4.373126 15 6 0 -1.376795 7.100106 3.447923 16 6 0 -1.519751 7.874607 5.800606 17 6 0 -2.201346 7.297037 8.062450 18 6 0 -0.888213 7.035641 7.764944 19 6 0 3.015739 4.734965 11.210633 20 6 0 0.111599 6.450097 8.664308 21 6 0 -0.089918 6.416681 10.052584 22 6 0 0.857135 5.851883 10.892020 23 6 0 2.034204 5.314804 10.349165 24 6 0 2.251425 5.349821 8.964343 25 6 0 1.294778 5.913936 8.134132 26 6 0 0.063573 9.644276 2.769432 27 6 0 1.204420 9.322827 2.034225 28 6 0 1.351657 9.799484 0.739532 29 6 0 0.395582 10.598720 0.128777 30 6 0 -0.747997 10.925732 0.851695 31 6 0 -0.893005 10.448035 2.145213 32 1 0 4.024827 11.739398 5.967471 33 1 0 0.788540 12.504020 3.463087 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957265 4.125857 36 1 0 -2.739491 7.104880 8.980150 37 1 0 -0.985598 6.851366 10.484964 38 1 0 0.697374 5.831390 11.965103 39 1 0 3.163181 4.933157 8.548629 40 1 0 1.454069 5.936133 7.061427 41 1 0 1.973104 8.705233 2.482056 42 1 0 0.544974 10.954415 -0.884949 43 1 0 -1.528244 11.547348 0.425290 44 1 0 -0.975345 11.056834 4.874954 45 1 0 -0.275454 10.079371 6.178278 46 1 0 -0.498779 6.482916 3.651681 47 1 0 -2.274106 6.495435 3.601928 48 1 0 -1.346562 7.413056 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893709 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621613 4.241521 4.796236 0.000000 5 N 5.414563 3.856539 5.490904 2.828653 0.000000 6 N 5.919710 5.157818 6.042342 3.047500 1.349156 7 N 7.604429 5.265459 5.337836 4.418632 2.190427 8 N 2.553779 5.229449 7.393939 2.726431 4.352926 9 N 9.344761 12.619557 13.021913 8.917800 10.076290 10 C 7.199899 5.798040 5.910354 3.991488 2.080886 11 C 6.558512 3.963122 5.038438 3.755474 1.344683 12 C 4.052312 3.005571 5.794575 2.422959 1.442509 13 C 4.016606 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744879 3.802753 5.648782 2.947190 5.025300 16 C 1.735205 4.200384 7.172679 2.922229 4.251204 17 C 1.714895 6.302782 9.520072 4.939671 5.875725 18 C 2.541705 6.310714 8.753977 4.025338 5.294815 19 C 8.183996 11.505320 12.133052 7.885009 9.079571 20 C 3.979910 7.584073 9.423500 4.682785 5.989986 21 C 4.700392 8.668157 10.762216 5.995318 6.961778 22 C 6.075004 9.888586 11.538856 6.873708 7.864417 23 C 6.759514 10.151968 11.111026 6.675652 7.918065 24 C 6.290285 9.249936 9.819996 5.528696 7.079046 25 C 4.972989 7.936206 8.906001 4.399558 6.067738 26 C 5.254928 2.375896 3.627928 2.357817 2.957473 27 C 6.423562 3.626350 2.351210 2.647475 3.572290 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848730 3.620304 2.356024 4.946770 5.044701 30 C 6.926965 2.346885 3.614200 4.797122 4.627081 31 C 5.594288 1.355584 4.073177 3.684670 3.620963 32 H 7.995275 6.872220 6.520296 4.708728 3.122896 33 H 6.727696 3.342518 4.857858 4.248756 2.133473 34 H 4.076000 4.769019 5.747058 0.978935 3.238997 35 H 2.859139 2.265272 6.244623 3.361279 4.105007 36 H 2.450967 7.214965 10.599814 6.001005 6.794072 37 H 4.426845 8.678279 11.294544 6.499063 7.204688 38 H 6.776531 10.749986 12.579436 7.892448 8.703916 39 H 7.115616 9.692771 9.656652 5.724383 7.419397 40 H 4.911231 7.321533 7.913924 3.566872 5.595342 41 H 6.561538 4.514795 2.592937 2.248799 3.694724 42 H 8.887553 4.508484 2.599922 5.991653 6.007348 43 H 7.369021 2.559813 4.514188 5.767159 5.363697 44 H 4.107645 2.313175 6.129207 3.365007 2.072307 45 H 3.473246 3.845174 6.735419 2.717105 2.046700 46 H 4.221819 4.646447 5.538024 2.604615 5.144907 47 H 3.518574 4.379056 6.626818 3.933538 5.938516 48 H 4.646177 3.474806 4.927621 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431044 6.391809 0.000000 9 N 9.085135 11.164507 7.616794 0.000000 10 C 1.321610 1.358164 5.711695 9.852654 0.000000 11 C 2.203357 1.322124 5.622926 11.242226 2.086688 12 C 2.430738 3.595059 3.343920 9.959342 3.466979 13 C 3.268104 4.342750 2.936114 9.932266 4.233654 14 C 4.599727 5.839197 2.466887 10.018995 5.691438 15 C 5.704694 6.833706 3.156094 10.326845 6.707641 16 C 4.712092 6.398675 1.304333 8.879888 5.969632 17 C 5.998751 8.002772 2.305024 7.760159 7.319205 18 C 5.209793 7.322966 1.376178 6.856057 6.514272 19 C 8.155791 10.294394 6.471121 1.163372 9.010078 20 C 5.577818 7.807461 2.454856 5.389419 6.800955 21 C 6.465024 8.721722 3.724421 4.831549 7.651684 22 C 7.178009 9.432657 4.867732 3.509079 8.254510 23 C 7.109525 9.314012 5.075016 2.592271 8.085166 24 C 6.310892 8.461195 4.238822 3.509214 7.280923 25 C 5.494669 7.669235 2.858274 4.832110 6.598597 26 C 3.955463 4.229446 4.394131 11.252564 4.539599 27 C 4.283727 4.257601 5.156638 11.401317 4.590553 28 C 5.347331 4.780140 6.511547 12.710146 5.399593 29 C 6.047922 5.251587 7.185710 13.808741 6.091082 30 C 5.820422 5.224356 6.662944 13.694751 6.051958 31 C 4.844080 4.732867 5.331293 12.482491 5.326510 32 H 2.100660 2.150703 6.337817 9.554298 1.081679 33 H 3.230893 2.150493 6.104618 12.184556 3.146807 34 H 3.245666 4.995454 1.870688 8.083820 4.361171 35 H 5.084543 6.084251 3.317759 10.924785 6.118691 36 H 6.862819 8.894416 3.349041 7.722188 8.172623 37 H 6.827108 9.044443 4.066047 5.637504 8.043355 38 H 7.998377 10.238896 5.828091 3.490270 9.046047 39 H 6.583302 8.611360 4.881047 3.490887 7.425903 40 H 5.112923 7.166182 2.511531 5.648129 6.184389 41 H 4.070502 4.330609 4.901800 10.585478 4.386833 42 H 6.984914 5.956880 8.262009 14.806538 6.898224 43 H 6.625582 5.913560 7.425715 14.613677 6.835791 44 H 3.262949 3.967112 4.052266 10.891592 4.125075 45 H 2.528181 4.201303 2.746052 9.134565 3.763261 46 H 5.591812 6.854561 2.958828 9.579600 6.576965 47 H 6.618226 7.837107 3.472621 10.541179 7.685542 48 H 6.028581 6.809859 4.157302 11.270446 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325130 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811377 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953196 2.505704 1.501892 2.481009 17 C 7.163183 4.732703 4.781183 3.914677 4.691750 18 C 6.620816 4.331970 4.226437 3.661897 4.345059 19 C 10.283930 8.883720 8.850378 8.888764 9.227563 20 C 7.323151 5.299766 5.225424 4.916013 5.463378 21 C 8.297311 6.323706 6.461975 6.129586 6.763481 22 C 9.169047 7.399771 7.522652 7.323798 7.871663 23 C 9.172313 7.598246 7.554881 7.514456 7.902491 24 C 8.301170 6.773166 6.532754 6.569446 6.830693 25 C 7.334513 5.583026 5.284152 5.209677 5.523120 26 C 3.186986 2.502848 1.520204 2.534762 3.001301 27 C 3.558672 3.558898 2.529422 3.631763 3.688049 28 C 4.185986 4.691688 3.804271 4.784155 4.697497 29 C 4.493379 5.048924 4.347065 5.135737 5.137933 30 C 4.198647 4.366756 3.844404 4.425713 4.665962 31 C 3.550107 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596352 7.553058 33 H 1.080664 2.847370 3.527434 4.801006 5.821614 34 H 4.367840 2.664206 1.921353 2.471336 3.047985 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081403 5.685950 5.839992 4.953252 5.697587 37 H 8.536343 6.468927 6.753578 6.299209 7.052295 38 H 10.000324 8.254378 8.482536 8.257731 8.857436 39 H 8.558276 7.242844 6.880255 7.044923 7.164094 40 H 6.801270 5.117902 4.578755 4.582141 4.735614 41 H 3.866221 3.802878 2.723067 3.875150 3.838119 42 H 5.317319 6.094080 5.431388 6.189477 6.109229 43 H 4.861314 5.049465 4.694528 5.099568 5.379332 44 H 2.727160 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989643 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233533 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217348 5.715419 10.201494 6.704822 27 C 4.868683 7.214053 6.515480 10.418052 7.307861 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977099 8.523773 12.808449 9.494578 30 C 5.864869 8.202112 7.933819 12.641159 9.044730 31 C 4.514116 6.830391 6.574636 11.406107 7.713063 32 H 6.760680 7.930242 7.035212 8.807445 7.110766 33 H 5.676589 7.563480 7.156861 11.195673 8.010052 34 H 2.411573 4.130464 3.107317 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611673 2.942314 37 H 4.824474 2.746861 2.727994 4.584370 2.163250 38 H 6.862317 5.077539 4.648186 2.673236 3.408985 39 H 6.175241 5.882385 4.631241 2.673440 3.409786 40 H 3.767088 4.026930 2.681443 4.593204 2.153046 41 H 4.889044 7.109841 6.235670 9.645630 6.838938 42 H 7.644930 10.048614 9.603722 13.823507 10.567166 43 H 6.510232 8.766095 8.639194 13.541786 9.826112 44 H 3.358538 5.079299 4.952740 9.799776 6.063224 45 H 2.559666 3.873053 3.486728 8.044825 4.416082 46 H 2.756278 4.797542 4.168465 8.517331 5.049759 47 H 2.702842 4.532562 4.420772 9.432609 5.596547 48 H 3.435154 5.726781 5.396695 10.188783 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410826 1.386597 0.000000 26 C 7.967762 8.999356 8.948746 7.848946 6.649158 27 C 8.626418 9.519905 9.267740 8.056521 6.988388 28 C 10.012714 10.904179 10.626536 9.394498 8.353492 29 C 10.779940 11.772548 11.621582 10.443290 9.318877 30 C 10.267471 11.363473 11.376515 10.290888 9.073308 31 C 8.911974 10.034652 10.110561 9.076330 7.823784 32 H 7.870870 8.303510 8.027280 7.276873 6.788490 33 H 9.013815 9.972195 10.032675 9.142560 8.093463 34 H 5.029117 5.919988 5.767524 4.660863 3.470305 35 H 6.798029 8.064152 8.383623 7.524474 6.151316 36 H 2.940062 4.261568 5.278895 5.290531 4.290620 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413705 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173520 8.950669 8.566805 7.304539 6.340144 42 H 11.858489 12.838624 12.658133 11.460018 10.359173 43 H 11.003514 12.152399 12.248222 11.207617 9.956457 44 H 7.008770 8.164225 8.485003 7.726910 6.498084 45 H 5.334788 6.432244 6.740319 6.042839 4.862287 46 H 6.414290 7.393187 7.255121 6.088670 4.861374 47 H 6.810862 7.960168 8.092010 7.109737 5.797926 48 H 7.817833 8.910151 8.888498 7.764006 6.487891 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726731 2.397744 1.386510 32 H 5.505318 5.409708 6.183887 6.968710 7.043655 33 H 3.030655 3.512064 3.879352 3.860337 3.416329 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009262 5.062527 4.102169 36 H 7.271775 8.289728 9.586771 10.019102 9.199823 37 H 8.272275 9.072998 10.446417 11.099592 10.462160 38 H 9.974976 10.538955 11.924232 12.763899 12.310534 39 H 8.074733 8.095888 9.377886 10.519130 10.509570 40 H 5.839950 6.066695 7.409611 8.421505 8.264742 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740054 3.978430 4.908930 4.961402 4.031810 45 H 3.453184 4.464926 5.683818 6.108721 5.414066 46 H 3.329984 3.685396 4.785849 5.490954 5.257437 47 H 4.009113 4.748892 5.679454 6.002246 5.433260 48 H 2.665063 3.207689 3.966855 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989118 4.939226 0.000000 35 H 2.822377 7.099864 4.712157 3.477652 0.000000 36 H 7.829595 8.735616 8.487385 5.170399 5.219458 37 H 9.082734 8.330964 9.187319 5.557960 6.815587 38 H 10.966903 9.052519 10.808172 6.942230 8.936792 39 H 9.373914 7.330056 9.424416 4.961396 8.060586 40 H 7.073555 6.440763 7.518519 2.702734 5.604247 41 H 3.371261 5.056071 4.098341 3.176401 4.531535 42 H 3.392062 7.725364 4.622339 6.934254 6.071689 43 H 2.137792 7.847882 3.938390 6.552724 4.573023 44 H 2.798018 5.163449 2.683096 3.642086 2.564056 45 H 4.096694 4.614385 3.792528 2.553044 3.056115 46 H 4.259933 7.311396 6.160069 2.614719 3.063811 47 H 4.433114 8.530621 6.745529 3.861262 2.517166 48 H 3.079326 7.764581 5.621796 3.716571 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324839 0.000000 38 H 4.726918 2.462429 0.000000 39 H 6.304294 4.963999 4.308053 0.000000 40 H 4.757458 4.302352 4.962821 2.477659 0.000000 41 H 8.185041 8.731397 9.990728 7.242109 5.376612 42 H 11.087236 12.184113 13.834466 11.493604 9.442166 43 H 9.715363 11.115024 13.068774 11.478050 9.187940 44 H 5.965131 7.011297 8.965125 8.253648 6.074891 45 H 4.771746 5.428799 7.244244 6.627690 4.575764 46 H 5.813795 6.860504 8.424266 6.308074 3.967235 47 H 5.432613 7.011643 8.900188 7.514962 5.116663 48 H 6.732036 8.111480 9.907129 8.017537 5.634210 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510634 0.000000 45 H 4.539419 7.164356 6.068057 1.773115 0.000000 46 H 3.523765 6.454823 6.092444 4.758597 4.400915 47 H 4.916920 6.925444 6.014081 4.910574 4.845285 48 H 3.563211 5.188127 4.585723 4.419879 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8433497630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7889411326 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000013 -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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 4.30D-15 for 1358 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2861 2405. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000056 -0.000003069 -0.000001920 2 9 -0.000000477 -0.000001653 -0.000000887 3 9 0.000002080 0.000002600 0.000001297 4 8 0.000000626 0.000000611 0.000000304 5 7 -0.000002070 0.000000765 0.000000658 6 7 -0.000002139 0.000001401 0.000001434 7 7 -0.000003022 0.000002075 0.000001933 8 7 0.000000524 -0.000000828 -0.000000649 9 7 0.000000082 0.000002089 0.000001207 10 6 -0.000002706 0.000002346 0.000001820 11 6 -0.000002233 0.000001298 0.000001040 12 6 -0.000001582 -0.000000434 0.000000030 13 6 0.000000234 -0.000000202 -0.000000129 14 6 0.000000734 -0.000001397 -0.000000904 15 6 0.000002351 -0.000001134 -0.000001122 16 6 0.000000242 -0.000001495 -0.000001205 17 6 -0.000000436 -0.000002478 -0.000001490 18 6 -0.000000043 -0.000001433 -0.000000825 19 6 0.000000375 0.000001317 0.000001137 20 6 0.000000058 -0.000000697 -0.000000324 21 6 -0.000000684 -0.000000970 -0.000000554 22 6 -0.000000734 -0.000000274 -0.000000076 23 6 -0.000000063 0.000000836 0.000000381 24 6 0.000000833 0.000001137 0.000000433 25 6 0.000000775 0.000000412 0.000000148 26 6 0.000000429 0.000000182 0.000000025 27 6 0.000001193 0.000001256 0.000000550 28 6 0.000001519 0.000001492 0.000000750 29 6 0.000001089 0.000000834 0.000000324 30 6 0.000000459 -0.000000263 -0.000000287 31 6 0.000000122 -0.000000614 -0.000000308 32 1 -0.000003059 0.000003077 0.000002458 33 1 -0.000002317 0.000000632 0.000000839 34 1 0.000000528 0.000000458 0.000000223 35 1 0.000000355 -0.000001992 -0.000001345 36 1 -0.000000655 -0.000003144 -0.000001859 37 1 -0.000001274 -0.000001814 -0.000000957 38 1 -0.000001196 -0.000000607 -0.000000168 39 1 0.000001406 0.000001932 0.000001023 40 1 0.000001331 0.000000710 0.000000210 41 1 0.000001449 0.000001828 0.000000905 42 1 0.000001355 0.000001084 0.000000455 43 1 0.000000138 -0.000000872 -0.000000582 44 1 -0.000001834 -0.000000972 -0.000000412 45 1 -0.000001744 -0.000000612 -0.000000059 46 1 0.000002705 -0.000000456 -0.000000745 47 1 0.000002729 -0.000001963 -0.000001703 48 1 0.000002602 -0.000001000 -0.000001074 ------------------------------------------------------------------- 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 0.000000269 RMS 0.000000056 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= -3.64D-11 DEPred=-1.41D-11 R= 2.58D+00 Trust test= 2.58D+00 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-5.36497784D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278073D-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 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28549 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00001 -0.00001 -3.05398 D13 0.09594 -0.00000 0.00000 -0.00001 -0.00001 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00001 0.00001 2.59041 D16 0.54157 0.00000 0.00000 0.00001 0.00001 0.54158 D17 1.48099 0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94595 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03068 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00608 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11333 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07742 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33832 -0.00000 0.00000 -0.00001 -0.00001 2.33831 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81012 D66 1.32950 -0.00000 0.00000 -0.00001 -0.00001 1.32949 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02835 D73 2.85479 -0.00000 0.00000 -0.00003 -0.00003 2.85475 D74 -0.28466 -0.00000 0.00000 -0.00003 -0.00003 -0.28469 D75 -0.29983 -0.00000 0.00000 -0.00003 -0.00003 -0.29987 D76 2.84391 -0.00000 0.00000 -0.00003 -0.00003 2.84387 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.509074D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995278 7.985004 6.707003 2 9 0 -2.013258 10.796945 2.824102 3 9 0 2.465017 9.474921 0.055347 4 8 0 1.049353 8.394188 4.508639 5 7 0 1.082619 11.161266 5.094712 6 7 0 2.109820 10.877163 5.921977 7 7 0 2.698272 12.493243 4.451693 8 7 0 -0.529508 7.361449 6.476905 9 7 0 3.814715 4.262512 11.911962 10 6 0 3.050867 11.702745 5.498307 11 6 0 1.451388 12.117219 4.223887 12 6 0 -0.144344 10.404385 5.144985 13 6 0 -0.083826 9.167761 4.205480 14 6 0 -1.387556 8.322379 4.373124 15 6 0 -1.376783 7.100099 3.447924 16 6 0 -1.519747 7.874606 5.800606 17 6 0 -2.201340 7.297048 8.062453 18 6 0 -0.888210 7.035643 7.764945 19 6 0 3.015733 4.734943 11.210627 20 6 0 0.111601 6.450094 8.664308 21 6 0 -0.089897 6.416718 10.052588 22 6 0 0.857155 5.851914 10.892022 23 6 0 2.034200 5.314790 10.349161 24 6 0 2.251401 5.349768 8.964335 25 6 0 1.294756 5.913890 8.134125 26 6 0 0.063577 9.644274 2.769434 27 6 0 1.204428 9.322831 2.034229 28 6 0 1.351666 9.799489 0.739537 29 6 0 0.395589 10.598720 0.128780 30 6 0 -0.747994 10.925726 0.851694 31 6 0 -0.893002 10.448029 2.145212 32 1 0 4.024811 11.739433 5.967471 33 1 0 0.788515 12.504033 3.463092 34 1 0 0.848975 7.941034 5.352922 35 1 0 -2.242246 8.957257 4.125852 36 1 0 -2.739483 7.104894 8.980156 37 1 0 -0.985558 6.851439 10.484970 38 1 0 0.697410 5.831450 11.965108 39 1 0 3.163139 4.933069 8.548616 40 1 0 1.454031 5.936059 7.061417 41 1 0 1.973114 8.705241 2.482062 42 1 0 0.544981 10.954415 -0.884947 43 1 0 -1.528243 11.547339 0.425287 44 1 0 -0.975353 11.056830 4.874948 45 1 0 -0.275460 10.079374 6.178278 46 1 0 -0.498766 6.482911 3.651688 47 1 0 -2.274092 6.495427 3.601925 48 1 0 -1.346544 7.413047 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893700 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621609 4.241520 4.796238 0.000000 5 N 5.414551 3.856534 5.490901 2.828659 0.000000 6 N 5.919702 5.157813 6.042334 3.047504 1.349156 7 N 7.604417 5.265453 5.337840 4.418646 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352932 9 N 9.344760 12.619559 13.021912 8.917800 10.076311 10 C 7.199890 5.798034 5.910350 3.991498 2.080886 11 C 6.558498 3.963116 5.038443 3.755486 1.344683 12 C 4.052299 3.005568 5.794573 2.422961 1.442510 13 C 4.016601 2.878394 4.880015 1.405139 2.474953 14 C 2.854047 2.985707 5.900328 2.441730 3.831675 15 C 3.744887 3.802752 5.648786 2.947188 5.025300 16 C 1.735204 4.200380 7.172681 2.922228 4.251203 17 C 1.714895 6.302775 9.520072 4.939668 5.875717 18 C 2.541704 6.310709 8.753977 4.025335 5.294816 19 C 8.183995 11.505321 12.133052 7.885009 9.079591 20 C 3.979910 7.584071 9.423500 4.682783 5.989994 21 C 4.700393 8.668143 10.762203 5.995302 6.961756 22 C 6.075005 9.888575 11.538844 6.873694 7.864404 23 C 6.759512 10.151968 11.111026 6.675651 7.918082 24 C 6.290282 9.249946 9.820009 5.528710 7.079091 25 C 4.972985 7.936216 8.906016 4.399574 6.067783 26 C 5.254924 2.375896 3.627928 2.357818 2.957470 27 C 6.423560 3.626350 2.351210 2.647476 3.572287 28 C 7.602561 4.082040 1.346480 4.033906 4.571037 29 C 7.848727 3.620304 2.356024 4.946771 5.044696 30 C 6.926960 2.346885 3.614200 4.797123 4.627075 31 C 5.594282 1.355584 4.073177 3.684670 3.620959 32 H 7.995267 6.872215 6.520291 4.708738 3.122896 33 H 6.727680 3.342512 4.857870 4.248768 2.133473 34 H 4.075996 4.769018 5.747060 0.978935 3.239005 35 H 2.859139 2.265268 6.244623 3.361279 4.105007 36 H 2.450968 7.214959 10.599814 6.001001 6.794062 37 H 4.426847 8.678253 11.294519 6.499036 7.204640 38 H 6.776533 10.749969 12.579416 7.892428 8.703887 39 H 7.115612 9.692791 9.656678 5.724409 7.419465 40 H 4.911225 7.321553 7.913954 3.566909 5.595415 41 H 6.561538 4.514795 2.592937 2.248800 3.694723 42 H 8.887550 4.508484 2.599922 5.991654 6.007343 43 H 7.369015 2.559814 4.514188 5.767159 5.363692 44 H 4.107632 2.313170 6.129203 3.365008 2.072306 45 H 3.473232 3.845171 6.735418 2.717108 2.046701 46 H 4.221825 4.646447 5.538032 2.604614 5.144910 47 H 3.518587 4.379053 6.626821 3.933537 5.938517 48 H 4.646184 3.474807 4.927622 3.338422 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431054 6.391819 0.000000 9 N 9.085163 11.164542 7.616792 0.000000 10 C 1.321610 1.358164 5.711706 9.852690 0.000000 11 C 2.203357 1.322123 5.622934 11.242252 2.086688 12 C 2.430739 3.595059 3.343923 9.959354 3.466979 13 C 3.268104 4.342755 2.936114 9.932268 4.233657 14 C 4.599728 5.839201 2.466886 10.018993 5.691441 15 C 5.704695 6.833712 3.156090 10.326833 6.707645 16 C 4.712095 6.398677 1.304333 8.879887 5.969636 17 C 5.998747 8.002764 2.305024 7.760158 7.319200 18 C 5.209797 7.322970 1.376178 6.856056 6.514278 19 C 8.155818 10.294425 6.471120 1.163372 9.010111 20 C 5.577830 7.807473 2.454856 5.389419 6.800970 21 C 6.465003 8.721701 3.724417 4.831550 7.651663 22 C 7.177997 9.432646 4.867729 3.509080 8.254500 23 C 7.109548 9.314039 5.075015 2.592271 8.085195 24 C 6.310949 8.461257 4.238823 3.509214 7.280990 25 C 5.494725 7.669293 2.858277 4.832110 6.598660 26 C 3.955459 4.229449 4.394130 11.252565 4.539598 27 C 4.283721 4.257606 5.156638 11.401317 4.590551 28 C 5.347323 4.780143 6.511547 12.710146 5.399589 29 C 6.047913 5.251585 7.185710 13.808742 6.091075 30 C 5.820415 5.224351 6.662942 13.694753 6.051951 31 C 4.844074 4.732865 5.331291 12.482493 5.326506 32 H 2.100660 2.150703 6.337830 9.554342 1.081679 33 H 3.230893 2.150493 6.104623 12.184579 3.146808 34 H 3.245675 4.995470 1.870687 8.083820 4.361185 35 H 5.084544 6.084250 3.317759 10.924785 6.118692 36 H 6.862813 8.894406 3.349041 7.722185 8.172616 37 H 6.827058 9.044390 4.066040 5.637506 8.043302 38 H 7.998346 10.238864 5.828087 3.490270 9.046015 39 H 6.583386 8.611453 4.881051 3.490887 7.426003 40 H 5.113012 7.166273 2.511537 5.648130 6.184487 41 H 4.070497 4.330619 4.901802 10.585478 4.386834 42 H 6.984905 5.956876 8.262009 14.806539 6.898216 43 H 6.625575 5.913553 7.425714 14.613679 6.835783 44 H 3.262950 3.967108 4.052269 10.891605 4.125073 45 H 2.528185 4.201303 2.746058 9.134580 3.763263 46 H 5.591814 6.854572 2.958822 9.579584 6.576972 47 H 6.618228 7.837112 3.472618 10.541167 7.685546 48 H 6.028579 6.809863 4.157298 11.270433 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811382 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953194 2.505703 1.501891 2.481010 17 C 7.163174 4.732695 4.781179 3.914677 4.691755 18 C 6.620817 4.331968 4.226435 3.661896 4.345058 19 C 10.283954 8.883731 8.850380 8.888762 9.227552 20 C 7.323160 5.299769 5.225423 4.916012 5.463373 21 C 8.297290 6.323687 6.461961 6.129581 6.763480 22 C 9.169034 7.399758 7.522641 7.323793 7.871660 23 C 9.172333 7.598255 7.554882 7.514454 7.902481 24 C 8.301220 6.773195 6.532768 6.569447 6.830678 25 C 7.334561 5.583056 5.284167 5.209678 5.523106 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558678 3.558896 2.529422 3.631765 3.688051 28 C 4.185990 4.691686 3.804271 4.784156 4.697500 29 C 4.493379 5.048921 4.347064 5.135737 5.137935 30 C 4.198644 4.366753 3.844404 4.425712 4.665963 31 C 3.550105 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596356 7.553062 33 H 1.080664 2.847369 3.527440 4.801007 5.821619 34 H 4.367853 2.664210 1.921354 2.471335 3.047981 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081391 5.685941 5.839988 4.953253 5.697592 37 H 8.536293 6.468888 6.753552 6.299201 7.052298 38 H 10.000294 8.254354 8.482519 8.257725 8.857435 39 H 8.558352 7.242890 6.880279 7.044926 7.164075 40 H 6.801347 5.117954 4.578786 4.582146 4.735592 41 H 3.866231 3.802877 2.723067 3.875152 3.838122 42 H 5.317317 6.094077 5.431388 6.189477 6.109231 43 H 4.861309 5.049462 4.694528 5.099566 5.379332 44 H 2.727155 1.090495 2.193534 2.810508 4.225312 45 H 3.309752 1.091109 2.181672 2.753609 4.188534 46 H 5.989652 4.211117 2.772594 2.166578 1.092407 47 H 6.772783 4.711350 3.507551 2.172200 1.092936 48 H 5.768929 4.233531 2.815952 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726344 6.610086 5.692690 0.000000 20 C 3.590448 2.535598 1.466745 4.226047 0.000000 21 C 4.716912 3.032130 2.500736 3.716767 1.403224 22 C 5.971890 4.410132 3.771753 2.451244 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942894 3.760036 2.451131 2.424764 25 C 4.148633 3.760446 2.481928 3.717060 1.403020 26 C 3.850538 6.217345 5.715417 10.201495 6.704821 27 C 4.868684 7.214052 6.515479 10.418053 7.307861 28 C 6.128998 8.515349 7.874786 11.749999 8.692422 29 C 6.577151 8.977096 8.523772 12.808450 9.494577 30 C 5.864867 8.202108 7.933817 12.641160 9.044728 31 C 4.514113 6.830386 6.574633 11.406109 7.713061 32 H 6.760685 7.930239 7.035220 8.807485 7.110784 33 H 5.676587 7.563468 7.156859 11.195694 8.010058 34 H 2.411572 4.130460 3.107314 7.020439 3.705657 35 H 2.121070 4.272563 4.332322 9.781019 5.694211 36 H 3.491382 1.081063 2.215568 6.611670 2.942312 37 H 4.824469 2.746868 2.727993 4.584372 2.163249 38 H 6.862314 5.077543 4.648186 2.673237 3.408984 39 H 6.175243 5.882380 4.631240 2.673440 3.409785 40 H 3.767090 4.026922 2.681441 4.593205 2.153046 41 H 4.889045 7.109841 6.235670 9.645629 6.838938 42 H 7.644929 10.048611 9.603720 13.823507 10.567165 43 H 6.510229 8.766090 8.639191 13.541788 9.826111 44 H 3.358535 5.079291 4.952739 9.799788 6.063227 45 H 2.559665 3.873044 3.486728 8.044839 4.416088 46 H 2.756277 4.797544 4.168461 8.517315 5.049751 47 H 2.702844 4.532571 4.420774 9.432598 5.596544 48 H 3.435154 5.726785 5.396693 10.188771 6.502488 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967748 8.999344 8.948746 7.848959 6.649172 27 C 8.626404 9.519893 9.267740 8.056534 6.988403 28 C 10.012700 10.904166 10.626535 9.394511 8.353506 29 C 10.779926 11.772536 11.621582 10.443303 9.318890 30 C 10.267458 11.363461 11.376515 10.290900 9.073320 31 C 8.911960 10.034640 10.110561 9.076341 7.823796 32 H 7.870851 8.303501 8.027314 7.276949 6.788559 33 H 9.013793 9.972181 10.032691 9.142604 8.093505 34 H 5.029103 5.919976 5.767523 4.660875 3.470321 35 H 6.798025 8.064149 8.383623 7.524477 6.151319 36 H 2.940069 4.261572 5.278892 5.290524 4.290611 37 H 1.085425 2.135493 3.390970 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159207 1.085231 2.150504 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173506 8.950657 8.566804 7.304553 6.340160 42 H 11.858475 12.838612 12.658133 11.460030 10.359186 43 H 11.003501 12.152387 12.248222 11.207628 9.956468 44 H 7.008753 8.164215 8.485013 7.726938 6.498112 45 H 5.334769 6.432233 6.740331 6.042873 4.862322 46 H 6.414287 7.393180 7.255107 6.088649 4.861353 47 H 6.810870 7.960171 8.092001 7.109716 5.797905 48 H 7.817830 8.910146 8.888487 7.763991 6.487877 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505316 5.409706 6.183881 6.968702 7.043647 33 H 3.030662 3.512075 3.879362 3.860342 3.416329 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762007 4.048221 5.009261 5.062525 4.102167 36 H 7.271772 8.289727 9.586769 10.019099 9.199819 37 H 8.272250 9.072973 10.446391 11.099566 10.462135 38 H 9.974958 10.538935 11.924212 12.763880 12.310516 39 H 8.074756 8.095913 9.377911 10.519154 10.509592 40 H 5.839978 6.066725 7.409639 8.421531 8.264766 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961397 4.031805 45 H 3.453183 4.464926 5.683817 6.108720 5.414064 46 H 3.329988 3.685402 4.785856 5.490960 5.257441 47 H 4.009112 4.748894 5.679456 6.002246 5.433259 48 H 2.665062 3.207689 3.966856 4.283291 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360997 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989132 4.939238 0.000000 35 H 2.822374 7.099865 4.712153 3.477651 0.000000 36 H 7.829591 8.735610 8.487371 5.170395 5.219460 37 H 9.082708 8.330911 9.187270 5.557935 6.815580 38 H 10.966885 9.052486 10.808142 6.942213 8.936788 39 H 9.373935 7.330169 9.424484 4.961418 8.060591 40 H 7.073579 6.440868 7.518586 2.702772 5.604253 41 H 3.371261 5.056071 4.098354 3.176403 4.531536 42 H 3.392062 7.725355 4.622344 6.934255 6.071687 43 H 2.137792 7.847874 3.938386 6.552723 4.573019 44 H 2.798013 5.163448 2.683089 3.642089 2.564054 45 H 4.096692 4.614387 3.792526 2.553049 3.056116 46 H 4.259935 7.311404 6.160078 2.614714 3.063811 47 H 4.433113 8.530627 6.745531 3.861259 2.517165 48 H 3.079326 7.764581 5.621800 3.716566 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726926 2.462431 0.000000 39 H 6.304284 4.964000 4.308053 0.000000 40 H 4.757445 4.302351 4.962822 2.477660 0.000000 41 H 8.185041 8.731372 9.990708 7.242135 5.376645 42 H 11.087234 12.184087 13.834447 11.493628 9.442191 43 H 9.715359 11.114999 13.068756 11.478071 9.187962 44 H 5.965122 7.011260 8.965104 8.253690 6.074936 45 H 4.771735 5.428757 7.244221 6.627739 4.575820 46 H 5.813798 6.860505 8.424262 6.308048 3.967206 47 H 5.432624 7.011660 8.900198 7.514932 5.116628 48 H 6.732042 8.111481 9.907126 8.017518 5.634191 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958044 4.510629 0.000000 45 H 4.539420 7.164354 6.068055 1.773115 0.000000 46 H 3.523772 6.454829 6.092447 4.758596 4.400916 47 H 4.916924 6.925444 6.014078 4.910571 4.845286 48 H 3.563210 5.188129 4.585725 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737404 0.0661750 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431457436 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887371112 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000014 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1103. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2741. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2254 856. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000384 -0.000002962 -0.000001826 2 9 -0.000000554 -0.000001602 -0.000001004 3 9 0.000002140 0.000002570 0.000001274 4 8 0.000000626 0.000000883 0.000000435 5 7 -0.000002039 0.000000620 0.000000903 6 7 -0.000002372 0.000001491 0.000001155 7 7 -0.000002656 0.000002242 0.000001747 8 7 0.000000350 -0.000000939 -0.000000605 9 7 0.000000183 0.000002031 0.000001312 10 6 -0.000002762 0.000002280 0.000002020 11 6 -0.000002563 0.000000955 0.000001189 12 6 -0.000001279 -0.000000295 -0.000000016 13 6 0.000000015 -0.000000155 -0.000000140 14 6 0.000000788 -0.000001226 -0.000001020 15 6 0.000002249 -0.000001214 -0.000001132 16 6 0.000000511 -0.000001773 -0.000000985 17 6 -0.000000270 -0.000002594 -0.000001597 18 6 0.000000100 -0.000001307 -0.000000921 19 6 0.000000001 0.000001546 0.000000793 20 6 0.000000017 -0.000000595 -0.000000503 21 6 -0.000000677 -0.000001060 -0.000000547 22 6 -0.000000638 -0.000000353 -0.000000096 23 6 0.000000187 0.000000711 0.000000482 24 6 0.000000803 0.000001139 0.000000667 25 6 0.000000751 0.000000483 0.000000163 26 6 0.000000570 0.000000120 0.000000001 27 6 0.000001147 0.000001201 0.000000618 28 6 0.000001397 0.000001589 0.000000713 29 6 0.000001135 0.000000785 0.000000332 30 6 0.000000423 -0.000000273 -0.000000198 31 6 0.000000175 -0.000000535 -0.000000473 32 1 -0.000002974 0.000003073 0.000002444 33 1 -0.000002315 0.000000712 0.000000784 34 1 0.000000580 0.000000449 0.000000166 35 1 0.000000346 -0.000002024 -0.000001315 36 1 -0.000000731 -0.000003099 -0.000001869 37 1 -0.000001295 -0.000001872 -0.000000938 38 1 -0.000001225 -0.000000633 -0.000000192 39 1 0.000001397 0.000002005 0.000001023 40 1 0.000001360 0.000000739 0.000000269 41 1 0.000001458 0.000001814 0.000000917 42 1 0.000001354 0.000001080 0.000000464 43 1 0.000000144 -0.000000873 -0.000000570 44 1 -0.000001854 -0.000001096 -0.000000281 45 1 -0.000001685 -0.000000635 -0.000000158 46 1 0.000002731 -0.000000451 -0.000000735 47 1 0.000002738 -0.000001958 -0.000001692 48 1 0.000002598 -0.000000997 -0.000001058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003099 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 0.000000229 RMS 0.000000054 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= 4.55D-12 DEPred=-1.51D-11 R=-3.01D-01 Trust test=-3.01D-01 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-5.31305345D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278085D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 -0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28549 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00001 0.00001 -3.05397 D13 0.09593 0.00000 0.00000 0.00001 0.00001 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00001 -0.00001 2.59040 D16 0.54158 -0.00000 0.00000 -0.00001 -0.00001 0.54157 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00608 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11333 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07742 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33831 0.00000 0.00000 0.00001 0.00001 2.33832 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81012 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32949 0.00000 0.00000 0.00001 0.00001 1.32950 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02835 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85475 0.00000 0.00000 0.00003 0.00003 2.85479 D74 -0.28469 0.00000 0.00000 0.00003 0.00003 -0.28466 D75 -0.29987 0.00000 0.00000 0.00003 0.00003 -0.29983 D76 2.84387 0.00000 0.00000 0.00003 0.00003 2.84391 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.520207D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995284 7.984994 6.707001 2 9 0 -2.013257 10.796956 2.824106 3 9 0 2.465004 9.474909 0.055339 4 8 0 1.049349 8.394186 4.508634 5 7 0 1.082629 11.161257 5.094714 6 7 0 2.109827 10.877147 5.921980 7 7 0 2.698296 12.493215 4.451689 8 7 0 -0.529510 7.361453 6.476906 9 7 0 3.814724 4.262540 11.911969 10 6 0 3.050883 11.702719 5.498307 11 6 0 1.451408 12.117202 4.223884 12 6 0 -0.144338 10.404384 5.144986 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387561 8.322385 4.373126 15 6 0 -1.376795 7.100106 3.447923 16 6 0 -1.519751 7.874607 5.800606 17 6 0 -2.201346 7.297037 8.062450 18 6 0 -0.888213 7.035641 7.764944 19 6 0 3.015740 4.734965 11.210633 20 6 0 0.111599 6.450097 8.664308 21 6 0 -0.089918 6.416681 10.052584 22 6 0 0.857135 5.851883 10.892020 23 6 0 2.034204 5.314804 10.349165 24 6 0 2.251425 5.349822 8.964343 25 6 0 1.294778 5.913936 8.134132 26 6 0 0.063573 9.644276 2.769432 27 6 0 1.204420 9.322827 2.034225 28 6 0 1.351657 9.799484 0.739532 29 6 0 0.395582 10.598720 0.128777 30 6 0 -0.747997 10.925732 0.851695 31 6 0 -0.893005 10.448035 2.145213 32 1 0 4.024828 11.739398 5.967471 33 1 0 0.788540 12.504020 3.463087 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957266 4.125857 36 1 0 -2.739491 7.104880 8.980150 37 1 0 -0.985598 6.851366 10.484964 38 1 0 0.697374 5.831389 11.965103 39 1 0 3.163181 4.933157 8.548629 40 1 0 1.454069 5.936133 7.061427 41 1 0 1.973104 8.705233 2.482056 42 1 0 0.544974 10.954415 -0.884949 43 1 0 -1.528244 11.547349 0.425290 44 1 0 -0.975345 11.056834 4.874955 45 1 0 -0.275454 10.079370 6.178278 46 1 0 -0.498779 6.482916 3.651681 47 1 0 -2.274106 6.495435 3.601928 48 1 0 -1.346562 7.413056 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893709 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621613 4.241521 4.796236 0.000000 5 N 5.414563 3.856539 5.490904 2.828653 0.000000 6 N 5.919710 5.157818 6.042342 3.047500 1.349156 7 N 7.604429 5.265459 5.337835 4.418632 2.190427 8 N 2.553779 5.229449 7.393939 2.726431 4.352925 9 N 9.344762 12.619557 13.021913 8.917801 10.076290 10 C 7.199899 5.798040 5.910354 3.991488 2.080886 11 C 6.558512 3.963122 5.038438 3.755474 1.344683 12 C 4.052312 3.005571 5.794575 2.422959 1.442509 13 C 4.016606 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744879 3.802753 5.648782 2.947190 5.025300 16 C 1.735205 4.200384 7.172679 2.922229 4.251204 17 C 1.714895 6.302782 9.520072 4.939671 5.875725 18 C 2.541705 6.310714 8.753977 4.025338 5.294815 19 C 8.183996 11.505320 12.133052 7.885009 9.079571 20 C 3.979910 7.584073 9.423500 4.682785 5.989986 21 C 4.700392 8.668157 10.762216 5.995318 6.961778 22 C 6.075004 9.888586 11.538856 6.873708 7.864417 23 C 6.759514 10.151968 11.111026 6.675652 7.918065 24 C 6.290285 9.249936 9.819996 5.528696 7.079046 25 C 4.972989 7.936206 8.906001 4.399558 6.067738 26 C 5.254928 2.375896 3.627928 2.357817 2.957473 27 C 6.423562 3.626350 2.351210 2.647475 3.572290 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848730 3.620304 2.356024 4.946770 5.044701 30 C 6.926965 2.346885 3.614200 4.797122 4.627081 31 C 5.594288 1.355584 4.073177 3.684670 3.620963 32 H 7.995275 6.872220 6.520296 4.708728 3.122896 33 H 6.727696 3.342518 4.857858 4.248756 2.133473 34 H 4.076000 4.769019 5.747058 0.978935 3.238997 35 H 2.859139 2.265272 6.244623 3.361279 4.105008 36 H 2.450967 7.214965 10.599814 6.001005 6.794072 37 H 4.426845 8.678279 11.294544 6.499063 7.204688 38 H 6.776531 10.749986 12.579436 7.892448 8.703916 39 H 7.115616 9.692771 9.656652 5.724383 7.419397 40 H 4.911231 7.321533 7.913924 3.566872 5.595342 41 H 6.561538 4.514795 2.592937 2.248799 3.694724 42 H 8.887553 4.508484 2.599922 5.991653 6.007348 43 H 7.369021 2.559813 4.514188 5.767159 5.363697 44 H 4.107645 2.313175 6.129207 3.365007 2.072307 45 H 3.473246 3.845174 6.735419 2.717105 2.046700 46 H 4.221819 4.646447 5.538024 2.604615 5.144907 47 H 3.518574 4.379056 6.626818 3.933538 5.938516 48 H 4.646177 3.474806 4.927621 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431044 6.391809 0.000000 9 N 9.085135 11.164507 7.616794 0.000000 10 C 1.321610 1.358164 5.711695 9.852654 0.000000 11 C 2.203357 1.322124 5.622926 11.242226 2.086688 12 C 2.430738 3.595059 3.343920 9.959342 3.466979 13 C 3.268104 4.342750 2.936114 9.932267 4.233654 14 C 4.599727 5.839197 2.466887 10.018995 5.691438 15 C 5.704694 6.833706 3.156094 10.326845 6.707641 16 C 4.712092 6.398675 1.304333 8.879888 5.969632 17 C 5.998751 8.002772 2.305024 7.760159 7.319205 18 C 5.209793 7.322966 1.376178 6.856057 6.514272 19 C 8.155791 10.294394 6.471121 1.163372 9.010077 20 C 5.577818 7.807461 2.454856 5.389419 6.800955 21 C 6.465024 8.721722 3.724421 4.831549 7.651684 22 C 7.178009 9.432657 4.867732 3.509080 8.254510 23 C 7.109525 9.314012 5.075016 2.592271 8.085166 24 C 6.310892 8.461194 4.238821 3.509214 7.280923 25 C 5.494669 7.669235 2.858274 4.832110 6.598597 26 C 3.955463 4.229446 4.394131 11.252564 4.539599 27 C 4.283727 4.257601 5.156638 11.401317 4.590553 28 C 5.347331 4.780140 6.511547 12.710146 5.399593 29 C 6.047922 5.251587 7.185710 13.808741 6.091082 30 C 5.820422 5.224356 6.662944 13.694752 6.051958 31 C 4.844080 4.732867 5.331293 12.482491 5.326510 32 H 2.100660 2.150703 6.337816 9.554298 1.081679 33 H 3.230893 2.150493 6.104618 12.184556 3.146807 34 H 3.245665 4.995454 1.870688 8.083820 4.361171 35 H 5.084543 6.084250 3.317759 10.924785 6.118691 36 H 6.862819 8.894416 3.349041 7.722188 8.172623 37 H 6.827108 9.044443 4.066047 5.637504 8.043355 38 H 7.998377 10.238896 5.828091 3.490270 9.046047 39 H 6.583301 8.611359 4.881047 3.490887 7.425903 40 H 5.112923 7.166182 2.511531 5.648129 6.184389 41 H 4.070502 4.330609 4.901800 10.585479 4.386832 42 H 6.984914 5.956880 8.262009 14.806538 6.898224 43 H 6.625582 5.913560 7.425715 14.613677 6.835791 44 H 3.262949 3.967112 4.052266 10.891592 4.125075 45 H 2.528181 4.201303 2.746052 9.134565 3.763261 46 H 5.591811 6.854560 2.958828 9.579600 6.576964 47 H 6.618226 7.837106 3.472621 10.541179 7.685542 48 H 6.028581 6.809859 4.157302 11.270447 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325130 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811377 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953196 2.505704 1.501892 2.481009 17 C 7.163183 4.732703 4.781183 3.914677 4.691750 18 C 6.620816 4.331970 4.226437 3.661897 4.345059 19 C 10.283930 8.883720 8.850378 8.888764 9.227563 20 C 7.323151 5.299766 5.225424 4.916013 5.463378 21 C 8.297311 6.323706 6.461975 6.129586 6.763481 22 C 9.169047 7.399771 7.522652 7.323798 7.871663 23 C 9.172313 7.598246 7.554881 7.514456 7.902491 24 C 8.301170 6.773166 6.532754 6.569446 6.830693 25 C 7.334513 5.583026 5.284152 5.209677 5.523120 26 C 3.186986 2.502848 1.520204 2.534762 3.001301 27 C 3.558672 3.558898 2.529422 3.631763 3.688049 28 C 4.185986 4.691688 3.804271 4.784155 4.697497 29 C 4.493379 5.048924 4.347065 5.135737 5.137933 30 C 4.198647 4.366756 3.844404 4.425713 4.665962 31 C 3.550107 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596352 7.553058 33 H 1.080664 2.847370 3.527434 4.801006 5.821614 34 H 4.367840 2.664206 1.921353 2.471336 3.047985 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081403 5.685950 5.839992 4.953252 5.697587 37 H 8.536343 6.468928 6.753578 6.299210 7.052295 38 H 10.000324 8.254378 8.482537 8.257731 8.857436 39 H 8.558276 7.242844 6.880255 7.044923 7.164095 40 H 6.801270 5.117902 4.578755 4.582141 4.735614 41 H 3.866221 3.802878 2.723067 3.875150 3.838119 42 H 5.317318 6.094080 5.431388 6.189477 6.109229 43 H 4.861314 5.049465 4.694528 5.099568 5.379332 44 H 2.727160 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989643 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233533 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226048 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217348 5.715419 10.201494 6.704822 27 C 4.868683 7.214053 6.515480 10.418052 7.307861 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577153 8.977099 8.523774 12.808449 9.494578 30 C 5.864869 8.202112 7.933819 12.641159 9.044730 31 C 4.514116 6.830391 6.574636 11.406108 7.713063 32 H 6.760680 7.930242 7.035212 8.807445 7.110766 33 H 5.676589 7.563480 7.156860 11.195673 8.010052 34 H 2.411573 4.130464 3.107317 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611673 2.942314 37 H 4.824474 2.746861 2.727994 4.584370 2.163250 38 H 6.862317 5.077539 4.648187 2.673236 3.408985 39 H 6.175241 5.882385 4.631241 2.673440 3.409786 40 H 3.767088 4.026930 2.681443 4.593204 2.153046 41 H 4.889044 7.109841 6.235670 9.645630 6.838938 42 H 7.644930 10.048614 9.603722 13.823507 10.567167 43 H 6.510232 8.766095 8.639194 13.541786 9.826112 44 H 3.358538 5.079299 4.952740 9.799776 6.063224 45 H 2.559666 3.873053 3.486728 8.044825 4.416082 46 H 2.756278 4.797542 4.168465 8.517331 5.049759 47 H 2.702842 4.532562 4.420772 9.432609 5.596547 48 H 3.435154 5.726781 5.396695 10.188783 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410826 1.386597 0.000000 26 C 7.967762 8.999356 8.948746 7.848946 6.649158 27 C 8.626418 9.519905 9.267740 8.056521 6.988388 28 C 10.012714 10.904179 10.626536 9.394498 8.353492 29 C 10.779940 11.772548 11.621582 10.443290 9.318877 30 C 10.267471 11.363473 11.376515 10.290888 9.073308 31 C 8.911974 10.034652 10.110561 9.076330 7.823784 32 H 7.870870 8.303510 8.027280 7.276873 6.788490 33 H 9.013815 9.972195 10.032675 9.142560 8.093463 34 H 5.029117 5.919988 5.767524 4.660863 3.470305 35 H 6.798029 8.064152 8.383623 7.524474 6.151316 36 H 2.940062 4.261568 5.278895 5.290531 4.290620 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173520 8.950669 8.566805 7.304539 6.340144 42 H 11.858489 12.838624 12.658133 11.460017 10.359173 43 H 11.003514 12.152399 12.248222 11.207617 9.956457 44 H 7.008770 8.164225 8.485003 7.726910 6.498084 45 H 5.334788 6.432244 6.740319 6.042839 4.862287 46 H 6.414290 7.393187 7.255121 6.088670 4.861374 47 H 6.810862 7.960168 8.092010 7.109737 5.797926 48 H 7.817833 8.910151 8.888498 7.764006 6.487891 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726731 2.397744 1.386510 32 H 5.505318 5.409708 6.183887 6.968710 7.043655 33 H 3.030655 3.512064 3.879351 3.860337 3.416329 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009262 5.062527 4.102169 36 H 7.271775 8.289728 9.586770 10.019102 9.199823 37 H 8.272275 9.072998 10.446417 11.099592 10.462160 38 H 9.974977 10.538955 11.924232 12.763899 12.310534 39 H 8.074733 8.095888 9.377886 10.519130 10.509570 40 H 5.839950 6.066695 7.409611 8.421505 8.264742 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740054 3.978430 4.908930 4.961402 4.031810 45 H 3.453184 4.464926 5.683818 6.108721 5.414066 46 H 3.329984 3.685396 4.785849 5.490954 5.257437 47 H 4.009113 4.748892 5.679454 6.002246 5.433260 48 H 2.665063 3.207689 3.966855 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428196 4.989117 4.939226 0.000000 35 H 2.822377 7.099864 4.712157 3.477652 0.000000 36 H 7.829595 8.735616 8.487385 5.170399 5.219458 37 H 9.082734 8.330964 9.187319 5.557960 6.815587 38 H 10.966903 9.052519 10.808172 6.942230 8.936792 39 H 9.373914 7.330056 9.424416 4.961396 8.060586 40 H 7.073555 6.440762 7.518518 2.702734 5.604247 41 H 3.371261 5.056071 4.098341 3.176401 4.531535 42 H 3.392062 7.725364 4.622339 6.934254 6.071689 43 H 2.137792 7.847882 3.938390 6.552724 4.573023 44 H 2.798018 5.163449 2.683096 3.642086 2.564056 45 H 4.096694 4.614385 3.792529 2.553044 3.056115 46 H 4.259933 7.311395 6.160069 2.614719 3.063811 47 H 4.433114 8.530621 6.745529 3.861262 2.517166 48 H 3.079326 7.764581 5.621796 3.716571 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324838 0.000000 38 H 4.726918 2.462429 0.000000 39 H 6.304294 4.963999 4.308053 0.000000 40 H 4.757458 4.302352 4.962821 2.477659 0.000000 41 H 8.185041 8.731397 9.990728 7.242109 5.376612 42 H 11.087236 12.184113 13.834466 11.493604 9.442166 43 H 9.715363 11.115025 13.068774 11.478050 9.187940 44 H 5.965131 7.011297 8.965125 8.253648 6.074890 45 H 4.771746 5.428799 7.244244 6.627690 4.575764 46 H 5.813795 6.860504 8.424266 6.308074 3.967235 47 H 5.432613 7.011643 8.900188 7.514962 5.116663 48 H 6.732036 8.111480 9.907130 8.017537 5.634210 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510634 0.000000 45 H 4.539419 7.164356 6.068057 1.773115 0.000000 46 H 3.523765 6.454822 6.092444 4.758597 4.400915 47 H 4.916920 6.925444 6.014081 4.910574 4.845285 48 H 3.563211 5.188127 4.585723 4.419879 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8433467844 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7889381538 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000014 -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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2391. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2208 1092. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2391. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2198 1152. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000028 -0.000003076 -0.000001924 2 9 -0.000000474 -0.000001654 -0.000000885 3 9 0.000002079 0.000002601 0.000001297 4 8 0.000000624 0.000000605 0.000000302 5 7 -0.000002075 0.000000769 0.000000650 6 7 -0.000002131 0.000001399 0.000001443 7 7 -0.000003035 0.000002071 0.000001939 8 7 0.000000541 -0.000000814 -0.000000694 9 7 0.000000162 0.000002042 0.000001278 10 6 -0.000002703 0.000002349 0.000001813 11 6 -0.000002219 0.000001307 0.000001035 12 6 -0.000001591 -0.000000437 0.000000031 13 6 0.000000237 -0.000000204 -0.000000129 14 6 0.000000732 -0.000001402 -0.000000891 15 6 0.000002353 -0.000001133 -0.000001122 16 6 0.000000217 -0.000001483 -0.000001213 17 6 -0.000000471 -0.000002465 -0.000001492 18 6 -0.000000071 -0.000001434 -0.000000808 19 6 -0.000000009 0.000001544 0.000000799 20 6 0.000000065 -0.000000698 -0.000000330 21 6 -0.000000671 -0.000000987 -0.000000454 22 6 -0.000000516 -0.000000375 -0.000000151 23 6 0.000000079 0.000000754 0.000000507 24 6 0.000000816 0.000001118 0.000000682 25 6 0.000000863 0.000000368 0.000000141 26 6 0.000000427 0.000000183 0.000000024 27 6 0.000001191 0.000001257 0.000000550 28 6 0.000001524 0.000001489 0.000000750 29 6 0.000001088 0.000000835 0.000000323 30 6 0.000000458 -0.000000263 -0.000000288 31 6 0.000000122 -0.000000616 -0.000000304 32 1 -0.000003061 0.000003076 0.000002458 33 1 -0.000002316 0.000000630 0.000000841 34 1 0.000000530 0.000000459 0.000000224 35 1 0.000000358 -0.000001993 -0.000001345 36 1 -0.000000654 -0.000003147 -0.000001851 37 1 -0.000001296 -0.000001800 -0.000000965 38 1 -0.000001223 -0.000000589 -0.000000214 39 1 0.000001359 0.000001957 0.000001004 40 1 0.000001318 0.000000718 0.000000186 41 1 0.000001449 0.000001829 0.000000905 42 1 0.000001355 0.000001084 0.000000455 43 1 0.000000138 -0.000000872 -0.000000583 44 1 -0.000001834 -0.000000970 -0.000000414 45 1 -0.000001744 -0.000000611 -0.000000056 46 1 0.000002704 -0.000000456 -0.000000746 47 1 0.000002730 -0.000001963 -0.000001704 48 1 0.000002602 -0.000001001 -0.000001074 ------------------------------------------------------------------- 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 0.000000235 RMS 0.000000057 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= 6.87D-11 DEPred=-1.52D-11 R=-4.52D+00 Trust test=-4.52D+00 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-5.65909059D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278073D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28549 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00001 -0.00001 -3.05398 D13 0.09594 -0.00000 0.00000 -0.00001 -0.00001 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00001 0.00001 2.59041 D16 0.54157 0.00000 0.00000 0.00001 0.00001 0.54158 D17 1.48099 -0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94595 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00608 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11333 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07742 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33832 -0.00000 0.00000 -0.00001 -0.00001 2.33831 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81012 D66 1.32950 -0.00000 0.00000 -0.00001 -0.00001 1.32949 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02835 D73 2.85479 -0.00000 0.00000 -0.00003 -0.00003 2.85475 D74 -0.28466 -0.00000 0.00000 -0.00003 -0.00003 -0.28469 D75 -0.29983 -0.00000 0.00000 -0.00003 -0.00003 -0.29987 D76 2.84391 -0.00000 0.00000 -0.00003 -0.00003 2.84387 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.583932D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995277 7.985004 6.707003 2 9 0 -2.013258 10.796945 2.824102 3 9 0 2.465017 9.474921 0.055347 4 8 0 1.049353 8.394188 4.508639 5 7 0 1.082619 11.161266 5.094712 6 7 0 2.109820 10.877163 5.921977 7 7 0 2.698271 12.493244 4.451693 8 7 0 -0.529508 7.361449 6.476905 9 7 0 3.814715 4.262511 11.911961 10 6 0 3.050866 11.702746 5.498306 11 6 0 1.451387 12.117219 4.223887 12 6 0 -0.144344 10.404385 5.144985 13 6 0 -0.083826 9.167761 4.205480 14 6 0 -1.387556 8.322379 4.373124 15 6 0 -1.376782 7.100099 3.447924 16 6 0 -1.519747 7.874606 5.800606 17 6 0 -2.201340 7.297049 8.062454 18 6 0 -0.888210 7.035643 7.764945 19 6 0 3.015733 4.734942 11.210626 20 6 0 0.111601 6.450094 8.664308 21 6 0 -0.089896 6.416719 10.052588 22 6 0 0.857155 5.851914 10.892022 23 6 0 2.034200 5.314789 10.349160 24 6 0 2.251401 5.349767 8.964335 25 6 0 1.294756 5.913889 8.134125 26 6 0 0.063577 9.644274 2.769434 27 6 0 1.204428 9.322831 2.034229 28 6 0 1.351667 9.799489 0.739537 29 6 0 0.395589 10.598720 0.128780 30 6 0 -0.747994 10.925726 0.851694 31 6 0 -0.893002 10.448029 2.145212 32 1 0 4.024811 11.739434 5.967471 33 1 0 0.788514 12.504033 3.463092 34 1 0 0.848975 7.941035 5.352923 35 1 0 -2.242246 8.957256 4.125851 36 1 0 -2.739483 7.104895 8.980156 37 1 0 -0.985557 6.851441 10.484971 38 1 0 0.697410 5.831451 11.965108 39 1 0 3.163138 4.933067 8.548616 40 1 0 1.454030 5.936057 7.061417 41 1 0 1.973114 8.705242 2.482063 42 1 0 0.544982 10.954415 -0.884947 43 1 0 -1.528243 11.547338 0.425287 44 1 0 -0.975353 11.056830 4.874948 45 1 0 -0.275460 10.079374 6.178278 46 1 0 -0.498766 6.482911 3.651688 47 1 0 -2.274092 6.495426 3.601925 48 1 0 -1.346544 7.413046 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893699 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621609 4.241520 4.796238 0.000000 5 N 5.414551 3.856534 5.490900 2.828659 0.000000 6 N 5.919702 5.157813 6.042333 3.047504 1.349156 7 N 7.604416 5.265452 5.337840 4.418646 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352932 9 N 9.344760 12.619559 13.021912 8.917800 10.076311 10 C 7.199889 5.798034 5.910349 3.991498 2.080886 11 C 6.558498 3.963116 5.038443 3.755486 1.344683 12 C 4.052299 3.005568 5.794573 2.422961 1.442510 13 C 4.016601 2.878394 4.880015 1.405139 2.474953 14 C 2.854047 2.985707 5.900328 2.441730 3.831675 15 C 3.744887 3.802752 5.648786 2.947188 5.025300 16 C 1.735204 4.200380 7.172681 2.922228 4.251203 17 C 1.714895 6.302775 9.520072 4.939668 5.875717 18 C 2.541704 6.310709 8.753977 4.025335 5.294816 19 C 8.183994 11.505321 12.133051 7.885009 9.079591 20 C 3.979910 7.584071 9.423500 4.682783 5.989994 21 C 4.700393 8.668143 10.762202 5.995301 6.961756 22 C 6.075005 9.888575 11.538844 6.873694 7.864404 23 C 6.759512 10.151968 11.111026 6.675650 7.918082 24 C 6.290282 9.249946 9.820009 5.528710 7.079092 25 C 4.972985 7.936217 8.906016 4.399574 6.067784 26 C 5.254924 2.375896 3.627928 2.357818 2.957470 27 C 6.423560 3.626350 2.351210 2.647476 3.572287 28 C 7.602561 4.082040 1.346480 4.033906 4.571037 29 C 7.848727 3.620304 2.356024 4.946771 5.044696 30 C 6.926960 2.346885 3.614200 4.797123 4.627075 31 C 5.594282 1.355584 4.073177 3.684670 3.620958 32 H 7.995267 6.872214 6.520290 4.708738 3.122896 33 H 6.727679 3.342512 4.857871 4.248769 2.133473 34 H 4.075996 4.769018 5.747060 0.978935 3.239005 35 H 2.859139 2.265268 6.244623 3.361279 4.105007 36 H 2.450968 7.214959 10.599814 6.001001 6.794062 37 H 4.426848 8.678253 11.294519 6.499036 7.204640 38 H 6.776533 10.749969 12.579416 7.892427 8.703887 39 H 7.115612 9.692791 9.656678 5.724409 7.419466 40 H 4.911225 7.321554 7.913954 3.566910 5.595416 41 H 6.561538 4.514795 2.592937 2.248800 3.694723 42 H 8.887550 4.508484 2.599922 5.991654 6.007342 43 H 7.369015 2.559814 4.514188 5.767159 5.363691 44 H 4.107631 2.313170 6.129203 3.365008 2.072306 45 H 3.473232 3.845171 6.735418 2.717108 2.046701 46 H 4.221825 4.646447 5.538032 2.604614 5.144910 47 H 3.518588 4.379053 6.626821 3.933537 5.938517 48 H 4.646185 3.474807 4.927622 3.338422 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431054 6.391820 0.000000 9 N 9.085164 11.164543 7.616792 0.000000 10 C 1.321610 1.358164 5.711707 9.852691 0.000000 11 C 2.203357 1.322123 5.622934 11.242253 2.086688 12 C 2.430739 3.595059 3.343923 9.959354 3.466979 13 C 3.268104 4.342756 2.936114 9.932268 4.233657 14 C 4.599728 5.839201 2.466886 10.018992 5.691441 15 C 5.704695 6.833713 3.156089 10.326832 6.707645 16 C 4.712095 6.398677 1.304333 8.879886 5.969636 17 C 5.998747 8.002764 2.305024 7.760158 7.319200 18 C 5.209798 7.322970 1.376178 6.856056 6.514278 19 C 8.155818 10.294426 6.471119 1.163372 9.010112 20 C 5.577831 7.807474 2.454856 5.389418 6.800970 21 C 6.465003 8.721701 3.724417 4.831549 7.651664 22 C 7.177997 9.432646 4.867729 3.509079 8.254500 23 C 7.109549 9.314040 5.075015 2.592271 8.085196 24 C 6.310950 8.461258 4.238823 3.509213 7.280992 25 C 5.494727 7.669295 2.858277 4.832110 6.598661 26 C 3.955458 4.229449 4.394130 11.252564 4.539598 27 C 4.283721 4.257606 5.156638 11.401316 4.590551 28 C 5.347323 4.780143 6.511547 12.710145 5.399588 29 C 6.047913 5.251585 7.185710 13.808741 6.091074 30 C 5.820414 5.224351 6.662942 13.694752 6.051950 31 C 4.844074 4.732864 5.331291 12.482492 5.326505 32 H 2.100660 2.150703 6.337830 9.554343 1.081679 33 H 3.230893 2.150493 6.104623 12.184579 3.146808 34 H 3.245675 4.995470 1.870687 8.083819 4.361185 35 H 5.084544 6.084250 3.317759 10.924784 6.118692 36 H 6.862813 8.894406 3.349041 7.722184 8.172616 37 H 6.827058 9.044389 4.066040 5.637505 8.043302 38 H 7.998346 10.238864 5.828087 3.490270 9.046015 39 H 6.583388 8.611455 4.881051 3.490886 7.426005 40 H 5.113014 7.166275 2.511537 5.648129 6.184489 41 H 4.070497 4.330619 4.901802 10.585477 4.386834 42 H 6.984905 5.956876 8.262009 14.806538 6.898215 43 H 6.625574 5.913552 7.425714 14.613678 6.835782 44 H 3.262950 3.967108 4.052269 10.891605 4.125073 45 H 2.528185 4.201303 2.746058 9.134580 3.763263 46 H 5.591814 6.854572 2.958821 9.579583 6.576972 47 H 6.618228 7.837112 3.472618 10.541166 7.685546 48 H 6.028579 6.809863 4.157298 11.270432 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811382 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953194 2.505702 1.501891 2.481010 17 C 7.163174 4.732694 4.781179 3.914677 4.691755 18 C 6.620818 4.331968 4.226435 3.661896 4.345058 19 C 10.283955 8.883731 8.850380 8.888762 9.227551 20 C 7.323160 5.299769 5.225423 4.916012 5.463373 21 C 8.297290 6.323687 6.461961 6.129581 6.763480 22 C 9.169034 7.399758 7.522641 7.323793 7.871660 23 C 9.172334 7.598255 7.554882 7.514454 7.902480 24 C 8.301221 6.773196 6.532768 6.569447 6.830678 25 C 7.334563 5.583057 5.284168 5.209678 5.523105 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558678 3.558896 2.529422 3.631765 3.688051 28 C 4.185990 4.691686 3.804271 4.784156 4.697500 29 C 4.493378 5.048921 4.347064 5.135737 5.137935 30 C 4.198644 4.366753 3.844404 4.425712 4.665963 31 C 3.550105 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596356 7.553063 33 H 1.080664 2.847369 3.527440 4.801007 5.821619 34 H 4.367853 2.664210 1.921354 2.471335 3.047981 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081391 5.685940 5.839988 4.953253 5.697593 37 H 8.536293 6.468887 6.753552 6.299201 7.052298 38 H 10.000293 8.254354 8.482518 8.257725 8.857435 39 H 8.558354 7.242890 6.880279 7.044926 7.164074 40 H 6.801349 5.117955 4.578787 4.582146 4.735591 41 H 3.866231 3.802877 2.723067 3.875152 3.838122 42 H 5.317317 6.094077 5.431388 6.189477 6.109231 43 H 4.861308 5.049462 4.694528 5.099566 5.379332 44 H 2.727155 1.090495 2.193534 2.810508 4.225312 45 H 3.309752 1.091109 2.181672 2.753609 4.188534 46 H 5.989653 4.211117 2.772594 2.166578 1.092407 47 H 6.772783 4.711350 3.507551 2.172200 1.092936 48 H 5.768929 4.233531 2.815952 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726344 6.610086 5.692689 0.000000 20 C 3.590448 2.535598 1.466745 4.226046 0.000000 21 C 4.716912 3.032130 2.500736 3.716767 1.403224 22 C 5.971890 4.410132 3.771753 2.451243 2.424125 23 C 6.314472 5.205591 4.263800 1.428899 2.797148 24 C 5.532228 4.942894 3.760036 2.451130 2.424764 25 C 4.148633 3.760446 2.481928 3.717060 1.403020 26 C 3.850538 6.217345 5.715417 10.201494 6.704821 27 C 4.868684 7.214052 6.515479 10.418052 7.307861 28 C 6.128998 8.515349 7.874786 11.749999 8.692422 29 C 6.577151 8.977096 8.523772 12.808449 9.494577 30 C 5.864867 8.202107 7.933817 12.641160 9.044728 31 C 4.514113 6.830386 6.574633 11.406108 7.713061 32 H 6.760685 7.930240 7.035221 8.807487 7.110785 33 H 5.676587 7.563468 7.156859 11.195694 8.010059 34 H 2.411572 4.130460 3.107314 7.020439 3.705657 35 H 2.121070 4.272564 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215568 6.611670 2.942312 37 H 4.824469 2.746868 2.727993 4.584371 2.163249 38 H 6.862314 5.077543 4.648186 2.673236 3.408984 39 H 6.175243 5.882380 4.631240 2.673440 3.409785 40 H 3.767090 4.026922 2.681441 4.593205 2.153046 41 H 4.889046 7.109841 6.235670 9.645629 6.838938 42 H 7.644929 10.048611 9.603720 13.823507 10.567165 43 H 6.510229 8.766090 8.639191 13.541787 9.826111 44 H 3.358535 5.079290 4.952739 9.799788 6.063227 45 H 2.559665 3.873043 3.486728 8.044839 4.416088 46 H 2.756277 4.797544 4.168461 8.517314 5.049751 47 H 2.702844 4.532571 4.420774 9.432597 5.596544 48 H 3.435154 5.726785 5.396693 10.188770 6.502488 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967747 8.999344 8.948746 7.848959 6.649172 27 C 8.626404 9.519892 9.267740 8.056534 6.988403 28 C 10.012700 10.904166 10.626535 9.394511 8.353506 29 C 10.779926 11.772535 11.621582 10.443303 9.318890 30 C 10.267458 11.363461 11.376514 10.290900 9.073320 31 C 8.911960 10.034640 10.110561 9.076341 7.823797 32 H 7.870851 8.303501 8.027316 7.276951 6.788561 33 H 9.013793 9.972181 10.032692 9.142605 8.093506 34 H 5.029102 5.919976 5.767523 4.660876 3.470321 35 H 6.798025 8.064149 8.383623 7.524478 6.151320 36 H 2.940069 4.261572 5.278892 5.290524 4.290611 37 H 1.085425 2.135493 3.390970 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084695 41 H 8.173506 8.950657 8.566804 7.304554 6.340160 42 H 11.858475 12.838612 12.658132 11.460030 10.359186 43 H 11.003501 12.152387 12.248222 11.207628 9.956469 44 H 7.008753 8.164215 8.485013 7.726939 6.498113 45 H 5.334769 6.432233 6.740331 6.042873 4.862323 46 H 6.414287 7.393180 7.255106 6.088649 4.861353 47 H 6.810870 7.960171 8.092000 7.109715 5.797905 48 H 7.817830 8.910145 8.888487 7.763990 6.487877 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505316 5.409705 6.183881 6.968701 7.043647 33 H 3.030663 3.512076 3.879362 3.860342 3.416329 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062525 4.102167 36 H 7.271771 8.289727 9.586769 10.019099 9.199819 37 H 8.272249 9.072973 10.446391 11.099566 10.462134 38 H 9.974958 10.538935 11.924212 12.763879 12.310516 39 H 8.074757 8.095913 9.377911 10.519154 10.509592 40 H 5.839979 6.066725 7.409639 8.421531 8.264766 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961397 4.031805 45 H 3.453183 4.464926 5.683817 6.108719 5.414064 46 H 3.329988 3.685402 4.785856 5.490960 5.257441 47 H 4.009112 4.748894 5.679456 6.002246 5.433259 48 H 2.665062 3.207689 3.966856 4.283291 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360997 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989132 4.939238 0.000000 35 H 2.822374 7.099865 4.712153 3.477651 0.000000 36 H 7.829591 8.735610 8.487370 5.170394 5.219460 37 H 9.082708 8.330910 9.187269 5.557935 6.815580 38 H 10.966885 9.052486 10.808142 6.942212 8.936788 39 H 9.373935 7.330172 9.424486 4.961419 8.060591 40 H 7.073579 6.440870 7.518588 2.702772 5.604253 41 H 3.371261 5.056071 4.098355 3.176403 4.531536 42 H 3.392062 7.725354 4.622344 6.934255 6.071687 43 H 2.137792 7.847873 3.938386 6.552723 4.573019 44 H 2.798013 5.163448 2.683088 3.642089 2.564054 45 H 4.096692 4.614388 3.792526 2.553049 3.056116 46 H 4.259935 7.311404 6.160079 2.614714 3.063811 47 H 4.433113 8.530627 6.745531 3.861259 2.517165 48 H 3.079326 7.764581 5.621800 3.716565 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324857 0.000000 38 H 4.726926 2.462431 0.000000 39 H 6.304284 4.964000 4.308053 0.000000 40 H 4.757445 4.302352 4.962821 2.477660 0.000000 41 H 8.185041 8.731372 9.990708 7.242136 5.376646 42 H 11.087234 12.184087 13.834446 11.493628 9.442192 43 H 9.715359 11.114999 13.068755 11.478071 9.187962 44 H 5.965121 7.011259 8.965104 8.253691 6.074937 45 H 4.771735 5.428756 7.244220 6.627740 4.575822 46 H 5.813798 6.860505 8.424262 6.308047 3.967205 47 H 5.432624 7.011661 8.900197 7.514931 5.116627 48 H 6.732042 8.111481 9.907126 8.017517 5.634190 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958044 4.510629 0.000000 45 H 4.539420 7.164353 6.068055 1.773115 0.000000 46 H 3.523772 6.454829 6.092447 4.758595 4.400916 47 H 4.916924 6.925444 6.014078 4.910571 4.845286 48 H 3.563211 5.188129 4.585725 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737404 0.0661750 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431655294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887568967 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000014 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3447. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2914 2777. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3447. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3103 1635. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000394 -0.000002959 -0.000001826 2 9 -0.000000556 -0.000001600 -0.000001005 3 9 0.000002139 0.000002570 0.000001275 4 8 0.000000625 0.000000886 0.000000437 5 7 -0.000002036 0.000000612 0.000000911 6 7 -0.000002382 0.000001499 0.000001145 7 7 -0.000002645 0.000002248 0.000001748 8 7 0.000000352 -0.000000946 -0.000000591 9 7 0.000000171 0.000002038 0.000001302 10 6 -0.000002759 0.000002276 0.000002023 11 6 -0.000002572 0.000000945 0.000001192 12 6 -0.000001276 -0.000000289 -0.000000015 13 6 0.000000014 -0.000000153 -0.000000141 14 6 0.000000787 -0.000001224 -0.000001023 15 6 0.000002247 -0.000001214 -0.000001133 16 6 0.000000513 -0.000001779 -0.000000969 17 6 -0.000000259 -0.000002596 -0.000001604 18 6 0.000000108 -0.000001308 -0.000000924 19 6 0.000000118 0.000001477 0.000000895 20 6 0.000000009 -0.000000589 -0.000000513 21 6 -0.000000703 -0.000001047 -0.000000556 22 6 -0.000000730 -0.000000308 -0.000000071 23 6 0.000000189 0.000000710 0.000000481 24 6 0.000000802 0.000001150 0.000000565 25 6 0.000000738 0.000000493 0.000000137 26 6 0.000000569 0.000000117 0.000000001 27 6 0.000001146 0.000001200 0.000000618 28 6 0.000001399 0.000001591 0.000000710 29 6 0.000001133 0.000000785 0.000000333 30 6 0.000000423 -0.000000273 -0.000000196 31 6 0.000000177 -0.000000534 -0.000000478 32 1 -0.000002972 0.000003073 0.000002444 33 1 -0.000002316 0.000000714 0.000000781 34 1 0.000000581 0.000000449 0.000000165 35 1 0.000000346 -0.000002024 -0.000001316 36 1 -0.000000729 -0.000003098 -0.000001871 37 1 -0.000001287 -0.000001877 -0.000000943 38 1 -0.000001227 -0.000000634 -0.000000175 39 1 0.000001411 0.000001999 0.000001018 40 1 0.000001358 0.000000740 0.000000282 41 1 0.000001459 0.000001813 0.000000917 42 1 0.000001354 0.000001080 0.000000465 43 1 0.000000144 -0.000000873 -0.000000570 44 1 -0.000001857 -0.000001099 -0.000000278 45 1 -0.000001683 -0.000000634 -0.000000162 46 1 0.000002731 -0.000000451 -0.000000735 47 1 0.000002738 -0.000001958 -0.000001692 48 1 0.000002598 -0.000000997 -0.000001058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003098 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 0.000000237 RMS 0.000000056 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= -4.18D-11 DEPred=-1.58D-11 R= 2.64D+00 Trust test= 2.64D+00 RLast= 7.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-5.65198057D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278086D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28549 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00001 0.00001 -3.05397 D13 0.09593 0.00000 0.00000 0.00001 0.00001 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00001 -0.00001 2.59040 D16 0.54158 -0.00000 0.00000 -0.00001 -0.00001 0.54157 D17 1.48100 0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00608 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11333 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07742 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33831 0.00000 0.00000 0.00001 0.00001 2.33832 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81012 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32949 0.00000 0.00000 0.00001 0.00001 1.32950 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02835 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85475 0.00000 0.00000 0.00003 0.00003 2.85479 D74 -0.28469 0.00000 0.00000 0.00003 0.00003 -0.28466 D75 -0.29987 0.00000 0.00000 0.00003 0.00003 -0.29983 D76 2.84387 0.00000 0.00000 0.00003 0.00003 2.84391 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.616167D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995284 7.984994 6.707001 2 9 0 -2.013257 10.796957 2.824106 3 9 0 2.465004 9.474909 0.055339 4 8 0 1.049349 8.394186 4.508634 5 7 0 1.082630 11.161257 5.094714 6 7 0 2.109827 10.877147 5.921980 7 7 0 2.698296 12.493215 4.451689 8 7 0 -0.529510 7.361453 6.476906 9 7 0 3.814724 4.262540 11.911969 10 6 0 3.050883 11.702718 5.498307 11 6 0 1.451408 12.117202 4.223884 12 6 0 -0.144338 10.404384 5.144986 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387561 8.322385 4.373126 15 6 0 -1.376796 7.100106 3.447923 16 6 0 -1.519751 7.874607 5.800606 17 6 0 -2.201346 7.297037 8.062450 18 6 0 -0.888213 7.035641 7.764944 19 6 0 3.015740 4.734965 11.210633 20 6 0 0.111599 6.450097 8.664308 21 6 0 -0.089919 6.416681 10.052584 22 6 0 0.857135 5.851883 10.892020 23 6 0 2.034204 5.314805 10.349165 24 6 0 2.251426 5.349822 8.964343 25 6 0 1.294778 5.913937 8.134132 26 6 0 0.063573 9.644276 2.769432 27 6 0 1.204420 9.322827 2.034225 28 6 0 1.351657 9.799484 0.739532 29 6 0 0.395582 10.598720 0.128777 30 6 0 -0.747997 10.925732 0.851695 31 6 0 -0.893005 10.448035 2.145213 32 1 0 4.024828 11.739397 5.967472 33 1 0 0.788540 12.504020 3.463087 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957266 4.125857 36 1 0 -2.739491 7.104880 8.980150 37 1 0 -0.985599 6.851365 10.484964 38 1 0 0.697373 5.831389 11.965103 39 1 0 3.163181 4.933158 8.548629 40 1 0 1.454069 5.936134 7.061427 41 1 0 1.973104 8.705233 2.482056 42 1 0 0.544974 10.954415 -0.884949 43 1 0 -1.528244 11.547349 0.425290 44 1 0 -0.975345 11.056835 4.874955 45 1 0 -0.275453 10.079370 6.178278 46 1 0 -0.498779 6.482916 3.651681 47 1 0 -2.274106 6.495435 3.601928 48 1 0 -1.346562 7.413056 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893709 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621613 4.241521 4.796236 0.000000 5 N 5.414563 3.856539 5.490904 2.828653 0.000000 6 N 5.919710 5.157818 6.042342 3.047500 1.349156 7 N 7.604429 5.265459 5.337835 4.418632 2.190427 8 N 2.553779 5.229449 7.393939 2.726431 4.352925 9 N 9.344761 12.619557 13.021913 8.917800 10.076289 10 C 7.199899 5.798040 5.910354 3.991488 2.080886 11 C 6.558512 3.963122 5.038437 3.755474 1.344683 12 C 4.052312 3.005571 5.794575 2.422959 1.442509 13 C 4.016606 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744879 3.802753 5.648782 2.947190 5.025300 16 C 1.735205 4.200384 7.172679 2.922229 4.251204 17 C 1.714895 6.302782 9.520072 4.939672 5.875725 18 C 2.541705 6.310714 8.753977 4.025338 5.294815 19 C 8.183996 11.505320 12.133052 7.885009 9.079570 20 C 3.979910 7.584073 9.423500 4.682785 5.989986 21 C 4.700392 8.668157 10.762216 5.995318 6.961778 22 C 6.075004 9.888586 11.538856 6.873708 7.864417 23 C 6.759514 10.151968 11.111026 6.675652 7.918065 24 C 6.290285 9.249936 9.819995 5.528696 7.079046 25 C 4.972989 7.936206 8.906001 4.399558 6.067738 26 C 5.254928 2.375896 3.627928 2.357817 2.957473 27 C 6.423562 3.626350 2.351210 2.647475 3.572290 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848730 3.620304 2.356024 4.946770 5.044701 30 C 6.926965 2.346885 3.614200 4.797122 4.627081 31 C 5.594288 1.355584 4.073177 3.684670 3.620963 32 H 7.995275 6.872220 6.520296 4.708728 3.122896 33 H 6.727696 3.342518 4.857858 4.248755 2.133473 34 H 4.076000 4.769019 5.747058 0.978935 3.238996 35 H 2.859139 2.265272 6.244623 3.361279 4.105008 36 H 2.450967 7.214965 10.599814 6.001005 6.794072 37 H 4.426845 8.678279 11.294544 6.499064 7.204689 38 H 6.776531 10.749986 12.579437 7.892448 8.703916 39 H 7.115616 9.692771 9.656652 5.724383 7.419396 40 H 4.911231 7.321533 7.913924 3.566871 5.595341 41 H 6.561538 4.514795 2.592937 2.248798 3.694724 42 H 8.887553 4.508484 2.599922 5.991653 6.007348 43 H 7.369021 2.559813 4.514188 5.767159 5.363697 44 H 4.107645 2.313175 6.129207 3.365007 2.072307 45 H 3.473246 3.845174 6.735419 2.717105 2.046700 46 H 4.221819 4.646447 5.538024 2.604615 5.144907 47 H 3.518574 4.379056 6.626818 3.933538 5.938516 48 H 4.646177 3.474806 4.927621 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431044 6.391809 0.000000 9 N 9.085134 11.164506 7.616794 0.000000 10 C 1.321610 1.358164 5.711695 9.852653 0.000000 11 C 2.203357 1.322124 5.622926 11.242225 2.086688 12 C 2.430738 3.595059 3.343920 9.959341 3.466979 13 C 3.268104 4.342750 2.936114 9.932266 4.233654 14 C 4.599727 5.839197 2.466887 10.018995 5.691438 15 C 5.704694 6.833706 3.156094 10.326845 6.707641 16 C 4.712092 6.398675 1.304333 8.879888 5.969632 17 C 5.998751 8.002772 2.305024 7.760159 7.319205 18 C 5.209792 7.322966 1.376178 6.856057 6.514272 19 C 8.155791 10.294393 6.471121 1.163372 9.010077 20 C 5.577818 7.807460 2.454856 5.389419 6.800955 21 C 6.465024 8.721722 3.724421 4.831549 7.651684 22 C 7.178009 9.432657 4.867732 3.509079 8.254510 23 C 7.109524 9.314012 5.075016 2.592271 8.085165 24 C 6.310891 8.461194 4.238821 3.509214 7.280922 25 C 5.494668 7.669234 2.858274 4.832110 6.598596 26 C 3.955463 4.229446 4.394131 11.252564 4.539599 27 C 4.283727 4.257601 5.156638 11.401317 4.590553 28 C 5.347332 4.780140 6.511547 12.710146 5.399593 29 C 6.047922 5.251587 7.185710 13.808741 6.091082 30 C 5.820422 5.224356 6.662944 13.694751 6.051958 31 C 4.844080 4.732868 5.331293 12.482491 5.326511 32 H 2.100660 2.150703 6.337816 9.554297 1.081679 33 H 3.230893 2.150493 6.104617 12.184555 3.146807 34 H 3.245665 4.995454 1.870688 8.083820 4.361171 35 H 5.084543 6.084251 3.317759 10.924785 6.118691 36 H 6.862819 8.894416 3.349041 7.722188 8.172623 37 H 6.827108 9.044444 4.066047 5.637504 8.043355 38 H 7.998377 10.238897 5.828091 3.490270 9.046047 39 H 6.583300 8.611358 4.881047 3.490887 7.425902 40 H 5.112922 7.166181 2.511531 5.648129 6.184388 41 H 4.070502 4.330609 4.901800 10.585478 4.386832 42 H 6.984914 5.956880 8.262009 14.806538 6.898224 43 H 6.625582 5.913560 7.425715 14.613676 6.835791 44 H 3.262949 3.967112 4.052266 10.891592 4.125075 45 H 2.528181 4.201303 2.746052 9.134565 3.763261 46 H 5.591811 6.854560 2.958828 9.579600 6.576964 47 H 6.618226 7.837106 3.472621 10.541179 7.685542 48 H 6.028581 6.809859 4.157302 11.270447 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325130 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811377 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953196 2.505704 1.501892 2.481009 17 C 7.163183 4.732703 4.781183 3.914677 4.691750 18 C 6.620816 4.331970 4.226437 3.661897 4.345059 19 C 10.283930 8.883719 8.850378 8.888764 9.227563 20 C 7.323151 5.299766 5.225424 4.916013 5.463378 21 C 8.297311 6.323706 6.461976 6.129586 6.763481 22 C 9.169047 7.399771 7.522652 7.323798 7.871663 23 C 9.172313 7.598246 7.554881 7.514456 7.902491 24 C 8.301169 6.773165 6.532754 6.569446 6.830694 25 C 7.334513 5.583025 5.284151 5.209677 5.523120 26 C 3.186986 2.502848 1.520204 2.534762 3.001301 27 C 3.558672 3.558898 2.529422 3.631763 3.688048 28 C 4.185986 4.691688 3.804271 4.784155 4.697497 29 C 4.493379 5.048924 4.347065 5.135737 5.137933 30 C 4.198648 4.366756 3.844404 4.425713 4.665962 31 C 3.550107 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596352 7.553058 33 H 1.080664 2.847370 3.527434 4.801006 5.821614 34 H 4.367840 2.664206 1.921353 2.471336 3.047985 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081403 5.685950 5.839992 4.953252 5.697587 37 H 8.536344 6.468928 6.753579 6.299210 7.052294 38 H 10.000324 8.254378 8.482537 8.257731 8.857436 39 H 8.558275 7.242844 6.880254 7.044923 7.164095 40 H 6.801269 5.117901 4.578755 4.582141 4.735614 41 H 3.866221 3.802878 2.723067 3.875150 3.838119 42 H 5.317318 6.094080 5.431388 6.189477 6.109229 43 H 4.861314 5.049465 4.694528 5.099568 5.379332 44 H 2.727160 1.090495 2.193534 2.810511 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989643 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768925 4.233533 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217348 5.715419 10.201494 6.704822 27 C 4.868683 7.214053 6.515480 10.418052 7.307861 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577153 8.977099 8.523774 12.808449 9.494578 30 C 5.864869 8.202112 7.933819 12.641159 9.044730 31 C 4.514116 6.830391 6.574636 11.406107 7.713063 32 H 6.760680 7.930242 7.035212 8.807444 7.110766 33 H 5.676589 7.563480 7.156860 11.195673 8.010052 34 H 2.411574 4.130464 3.107317 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611673 2.942314 37 H 4.824475 2.746861 2.727994 4.584370 2.163250 38 H 6.862317 5.077539 4.648186 2.673236 3.408985 39 H 6.175241 5.882385 4.631241 2.673440 3.409786 40 H 3.767088 4.026930 2.681443 4.593204 2.153046 41 H 4.889044 7.109841 6.235670 9.645629 6.838938 42 H 7.644930 10.048614 9.603722 13.823507 10.567166 43 H 6.510233 8.766095 8.639194 13.541786 9.826112 44 H 3.358538 5.079299 4.952740 9.799776 6.063223 45 H 2.559666 3.873053 3.486728 8.044825 4.416082 46 H 2.756278 4.797542 4.168465 8.517331 5.049759 47 H 2.702842 4.532562 4.420772 9.432609 5.596547 48 H 3.435154 5.726781 5.396695 10.188783 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410826 1.386597 0.000000 26 C 7.967762 8.999356 8.948746 7.848946 6.649158 27 C 8.626418 9.519905 9.267740 8.056521 6.988388 28 C 10.012714 10.904179 10.626536 9.394498 8.353492 29 C 10.779940 11.772548 11.621582 10.443290 9.318876 30 C 10.267472 11.363473 11.376515 10.290888 9.073308 31 C 8.911974 10.034652 10.110561 9.076329 7.823784 32 H 7.870870 8.303510 8.027279 7.276872 6.788489 33 H 9.013815 9.972195 10.032675 9.142560 8.093463 34 H 5.029118 5.919988 5.767524 4.660863 3.470305 35 H 6.798029 8.064152 8.383623 7.524474 6.151316 36 H 2.940062 4.261568 5.278895 5.290532 4.290620 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413705 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173520 8.950669 8.566805 7.304539 6.340144 42 H 11.858489 12.838624 12.658133 11.460017 10.359173 43 H 11.003514 12.152399 12.248222 11.207616 9.956457 44 H 7.008770 8.164225 8.485003 7.726910 6.498084 45 H 5.334788 6.432244 6.740319 6.042839 4.862286 46 H 6.414290 7.393187 7.255121 6.088671 4.861374 47 H 6.810862 7.960168 8.092010 7.109737 5.797926 48 H 7.817833 8.910151 8.888499 7.764006 6.487891 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726731 2.397744 1.386510 32 H 5.505318 5.409708 6.183887 6.968710 7.043655 33 H 3.030655 3.512064 3.879351 3.860337 3.416329 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009262 5.062527 4.102169 36 H 7.271775 8.289728 9.586770 10.019102 9.199823 37 H 8.272276 9.072999 10.446417 11.099592 10.462161 38 H 9.974977 10.538955 11.924232 12.763899 12.310535 39 H 8.074733 8.095887 9.377886 10.519130 10.509569 40 H 5.839950 6.066694 7.409610 8.421505 8.264742 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740054 3.978430 4.908930 4.961402 4.031810 45 H 3.453184 4.464926 5.683818 6.108721 5.414067 46 H 3.329984 3.685396 4.785849 5.490954 5.257437 47 H 4.009113 4.748892 5.679454 6.002246 5.433260 48 H 2.665063 3.207689 3.966855 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428196 4.989117 4.939226 0.000000 35 H 2.822377 7.099864 4.712157 3.477652 0.000000 36 H 7.829595 8.735616 8.487385 5.170399 5.219458 37 H 9.082735 8.330965 9.187320 5.557960 6.815587 38 H 10.966903 9.052519 10.808172 6.942230 8.936792 39 H 9.373913 7.330054 9.424415 4.961395 8.060585 40 H 7.073554 6.440761 7.518517 2.702734 5.604247 41 H 3.371261 5.056071 4.098340 3.176401 4.531535 42 H 3.392062 7.725364 4.622339 6.934254 6.071689 43 H 2.137792 7.847883 3.938390 6.552724 4.573023 44 H 2.798018 5.163449 2.683096 3.642086 2.564057 45 H 4.096694 4.614385 3.792529 2.553044 3.056115 46 H 4.259933 7.311395 6.160069 2.614719 3.063811 47 H 4.433115 8.530621 6.745529 3.861262 2.517166 48 H 3.079326 7.764581 5.621795 3.716571 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324838 0.000000 38 H 4.726918 2.462429 0.000000 39 H 6.304294 4.963999 4.308053 0.000000 40 H 4.757458 4.302352 4.962821 2.477659 0.000000 41 H 8.185041 8.731397 9.990728 7.242109 5.376611 42 H 11.087236 12.184113 13.834466 11.493604 9.442166 43 H 9.715363 11.115025 13.068774 11.478049 9.187940 44 H 5.965131 7.011297 8.965125 8.253647 6.074890 45 H 4.771746 5.428800 7.244244 6.627690 4.575763 46 H 5.813795 6.860504 8.424266 6.308075 3.967236 47 H 5.432613 7.011642 8.900188 7.514962 5.116663 48 H 6.732036 8.111480 9.907129 8.017537 5.634210 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958050 4.510634 0.000000 45 H 4.539419 7.164356 6.068057 1.773115 0.000000 46 H 3.523765 6.454822 6.092444 4.758597 4.400915 47 H 4.916920 6.925444 6.014081 4.910574 4.845285 48 H 3.563211 5.188127 4.585723 4.419879 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8433613662 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7889527355 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000014 -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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2788. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2254 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2788. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2427 95. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000098 -0.000003058 -0.000001942 2 9 -0.000000446 -0.000001660 -0.000000895 3 9 0.000002083 0.000002598 0.000001291 4 8 0.000000615 0.000000601 0.000000299 5 7 -0.000001971 0.000000831 0.000000629 6 7 -0.000002164 0.000001423 0.000001403 7 7 -0.000003067 0.000002152 0.000001825 8 7 0.000000488 -0.000000836 -0.000000570 9 7 0.000000134 0.000002056 0.000001253 10 6 -0.000002720 0.000002219 0.000001943 11 6 -0.000002317 0.000001245 0.000001058 12 6 -0.000001585 -0.000000407 0.000000026 13 6 0.000000265 -0.000000179 -0.000000135 14 6 0.000000728 -0.000001411 -0.000000921 15 6 0.000002364 -0.000001140 -0.000001124 16 6 0.000000276 -0.000001501 -0.000001184 17 6 -0.000000382 -0.000002494 -0.000001480 18 6 -0.000000009 -0.000001429 -0.000000895 19 6 0.000000169 0.000001440 0.000000954 20 6 0.000000037 -0.000000688 -0.000000347 21 6 -0.000000650 -0.000000991 -0.000000530 22 6 -0.000000620 -0.000000330 -0.000000115 23 6 -0.000000013 0.000000810 0.000000445 24 6 0.000000813 0.000001140 0.000000546 25 6 0.000000797 0.000000397 0.000000176 26 6 0.000000431 0.000000184 0.000000009 27 6 0.000001176 0.000001259 0.000000565 28 6 0.000001528 0.000001478 0.000000763 29 6 0.000001088 0.000000839 0.000000311 30 6 0.000000452 -0.000000261 -0.000000283 31 6 0.000000102 -0.000000624 -0.000000267 32 1 -0.000003029 0.000003090 0.000002460 33 1 -0.000002284 0.000000626 0.000000860 34 1 0.000000527 0.000000462 0.000000221 35 1 0.000000350 -0.000001985 -0.000001348 36 1 -0.000000667 -0.000003149 -0.000001847 37 1 -0.000001301 -0.000001820 -0.000000955 38 1 -0.000001216 -0.000000614 -0.000000199 39 1 0.000001394 0.000001960 0.000001018 40 1 0.000001336 0.000000726 0.000000206 41 1 0.000001444 0.000001831 0.000000899 42 1 0.000001355 0.000001085 0.000000451 43 1 0.000000137 -0.000000869 -0.000000584 44 1 -0.000001826 -0.000000981 -0.000000411 45 1 -0.000001748 -0.000000614 -0.000000058 46 1 0.000002697 -0.000000450 -0.000000745 47 1 0.000002725 -0.000001964 -0.000001702 48 1 0.000002601 -0.000000999 -0.000001073 ------------------------------------------------------------------- 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 0.000000233 RMS 0.000000044 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= -4.18D-11 DEPred=-1.62D-11 R= 2.59D+00 Trust test= 2.59D+00 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-2.72472379D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278072D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 -0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59041 D16 0.54157 0.00000 0.00000 0.00000 0.00000 0.54158 D17 1.48099 -0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65841 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70724 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94595 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14163 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33832 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00000 -0.00000 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32950 -0.00000 0.00000 -0.00000 -0.00000 1.32950 D67 0.27574 -0.00000 0.00000 -0.00000 -0.00000 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00000 -0.00000 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28468 D75 -0.29983 -0.00000 0.00000 -0.00002 -0.00002 -0.29985 D76 2.84391 -0.00000 0.00000 -0.00002 -0.00002 2.84389 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.404682D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995280 7.985000 6.707002 2 9 0 -2.013256 10.796951 2.824106 3 9 0 2.465009 9.474914 0.055341 4 8 0 1.049352 8.394187 4.508637 5 7 0 1.082624 11.161264 5.094712 6 7 0 2.109824 10.877159 5.921977 7 7 0 2.698282 12.493234 4.451690 8 7 0 -0.529508 7.361452 6.476906 9 7 0 3.814717 4.262521 11.911966 10 6 0 3.050874 11.702737 5.498305 11 6 0 1.451396 12.117213 4.223884 12 6 0 -0.144340 10.404385 5.144985 13 6 0 -0.083826 9.167762 4.205479 14 6 0 -1.387557 8.322382 4.373126 15 6 0 -1.376787 7.100103 3.447925 16 6 0 -1.519748 7.874608 5.800606 17 6 0 -2.201343 7.297043 8.062452 18 6 0 -0.888211 7.035642 7.764945 19 6 0 3.015734 4.734950 11.210630 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089908 6.416700 10.052587 22 6 0 0.857144 5.851897 10.892021 23 6 0 2.034201 5.314794 10.349163 24 6 0 2.251412 5.349792 8.964340 25 6 0 1.294767 5.913911 8.134129 26 6 0 0.063576 9.644275 2.769433 27 6 0 1.204424 9.322828 2.034226 28 6 0 1.351661 9.799485 0.739533 29 6 0 0.395584 10.598719 0.128778 30 6 0 -0.747996 10.925729 0.851695 31 6 0 -0.893003 10.448032 2.145213 32 1 0 4.024819 11.739422 5.967469 33 1 0 0.788525 12.504028 3.463088 34 1 0 0.848975 7.941035 5.352921 35 1 0 -2.242247 8.957261 4.125854 36 1 0 -2.739486 7.104887 8.980153 37 1 0 -0.985578 6.851404 10.484968 38 1 0 0.697391 5.831419 11.965106 39 1 0 3.163158 4.933109 8.548623 40 1 0 1.454049 5.936094 7.061423 41 1 0 1.973109 8.705236 2.482058 42 1 0 0.544976 10.954414 -0.884949 43 1 0 -1.528244 11.547343 0.425289 44 1 0 -0.975348 11.056832 4.874950 45 1 0 -0.275456 10.079374 6.178278 46 1 0 -0.498771 6.482914 3.651686 47 1 0 -2.274097 6.495431 3.601927 48 1 0 -1.346551 7.413051 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893702 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621611 4.241520 4.796238 0.000000 5 N 5.414558 3.856534 5.490904 2.828658 0.000000 6 N 5.919707 5.157813 6.042339 3.047504 1.349156 7 N 7.604423 5.265453 5.337842 4.418642 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352930 9 N 9.344760 12.619558 13.021916 8.917801 10.076305 10 C 7.199895 5.798034 5.910354 3.991495 2.080886 11 C 6.558505 3.963116 5.038443 3.755482 1.344683 12 C 4.052306 3.005567 5.794575 2.422961 1.442510 13 C 4.016603 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900326 2.441730 3.831674 15 C 3.744883 3.802753 5.648783 2.947188 5.025300 16 C 1.735204 4.200380 7.172680 2.922229 4.251204 17 C 1.714895 6.302777 9.520072 4.939670 5.875723 18 C 2.541705 6.310710 8.753978 4.025337 5.294817 19 C 8.183995 11.505320 12.133055 7.885010 9.079586 20 C 3.979910 7.584071 9.423501 4.682785 5.989993 21 C 4.700392 8.668149 10.762211 5.995310 6.961770 22 C 6.075005 9.888580 11.538852 6.873702 7.864414 23 C 6.759512 10.151967 11.111029 6.675652 7.918078 24 C 6.290283 9.249941 9.820005 5.528704 7.079074 25 C 4.972987 7.936211 8.906011 4.399567 6.067765 26 C 5.254925 2.375896 3.627928 2.357818 2.957471 27 C 6.423561 3.626350 2.351210 2.647476 3.572290 28 C 7.602561 4.082040 1.346480 4.033906 4.571040 29 C 7.848727 3.620304 2.356024 4.946771 5.044698 30 C 6.926961 2.346885 3.614200 4.797123 4.627077 31 C 5.594284 1.355584 4.073177 3.684670 3.620960 32 H 7.995272 6.872215 6.520296 4.708736 3.122896 33 H 6.727687 3.342512 4.857867 4.248764 2.133473 34 H 4.075998 4.769018 5.747061 0.978935 3.239003 35 H 2.859139 2.265269 6.244621 3.361279 4.105007 36 H 2.450968 7.214961 10.599814 6.001004 6.794069 37 H 4.426846 8.678264 11.294533 6.499050 7.204666 38 H 6.776532 10.749977 12.579429 7.892438 8.703905 39 H 7.115614 9.692781 9.656668 5.724397 7.419436 40 H 4.911228 7.321543 7.913941 3.566892 5.595383 41 H 6.561538 4.514795 2.592937 2.248800 3.694725 42 H 8.887550 4.508484 2.599922 5.991655 6.007345 43 H 7.369016 2.559814 4.514188 5.767159 5.363693 44 H 4.107638 2.313170 6.129205 3.365008 2.072306 45 H 3.473239 3.845171 6.735419 2.717107 2.046700 46 H 4.221822 4.646447 5.538028 2.604614 5.144910 47 H 3.518581 4.379054 6.626818 3.933537 5.938517 48 H 4.646181 3.474807 4.927619 3.338423 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431051 6.391816 0.000000 9 N 9.085156 11.164533 7.616793 0.000000 10 C 1.321610 1.358165 5.711703 9.852681 0.000000 11 C 2.203357 1.322123 5.622931 11.242245 2.086688 12 C 2.430738 3.595058 3.343922 9.959350 3.466979 13 C 3.268104 4.342754 2.936114 9.932268 4.233656 14 C 4.599728 5.839199 2.466886 10.018994 5.691440 15 C 5.704695 6.833710 3.156092 10.326838 6.707644 16 C 4.712095 6.398676 1.304333 8.879887 5.969635 17 C 5.998751 8.002769 2.305024 7.760158 7.319205 18 C 5.209798 7.322971 1.376178 6.856056 6.514278 19 C 8.155811 10.294417 6.471120 1.163372 9.010103 20 C 5.577829 7.807471 2.454856 5.389419 6.800967 21 C 6.465017 8.721715 3.724419 4.831549 7.651678 22 C 7.178008 9.432657 4.867731 3.509080 8.254511 23 C 7.109542 9.314032 5.075016 2.592271 8.085188 24 C 6.310927 8.461233 4.238822 3.509214 7.280964 25 C 5.494703 7.669270 2.858276 4.832110 6.598635 26 C 3.955461 4.229448 4.394130 11.252566 4.539599 27 C 4.283725 4.257606 5.156639 11.401319 4.590554 28 C 5.347328 4.780144 6.511547 12.710148 5.399593 29 C 6.047917 5.251587 7.185710 13.808743 6.091078 30 C 5.820417 5.224353 6.662943 13.694753 6.051953 31 C 4.844076 4.732865 5.331291 12.482493 5.326507 32 H 2.100660 2.150703 6.337826 9.554331 1.081679 33 H 3.230893 2.150493 6.104621 12.184573 3.146808 34 H 3.245672 4.995465 1.870688 8.083821 4.361181 35 H 5.084544 6.084249 3.317759 10.924785 6.118691 36 H 6.862819 8.894413 3.349041 7.722186 8.172622 37 H 6.827086 9.044419 4.066043 5.637505 8.043332 38 H 7.998366 10.238885 5.828089 3.490270 9.046036 39 H 6.583351 8.611415 4.881049 3.490887 7.425962 40 H 5.112973 7.166234 2.511534 5.648129 6.184445 41 H 4.070502 4.330618 4.901802 10.585481 4.386836 42 H 6.984910 5.956879 8.262009 14.806541 6.898220 43 H 6.625577 5.913555 7.425714 14.613678 6.835785 44 H 3.262949 3.967109 4.052268 10.891601 4.125073 45 H 2.528184 4.201303 2.746055 9.134575 3.763262 46 H 5.591814 6.854568 2.958825 9.579590 6.576970 47 H 6.618228 7.837110 3.472620 10.541171 7.685545 48 H 6.028580 6.809862 4.157300 11.270438 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325133 1.554211 0.000000 14 C 4.741589 2.544817 1.562845 0.000000 15 C 5.811380 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953195 2.505703 1.501892 2.481009 17 C 7.163179 4.732700 4.781182 3.914677 4.691752 18 C 6.620819 4.331970 4.226436 3.661897 4.345058 19 C 10.283948 8.883728 8.850380 8.888763 9.227556 20 C 7.323158 5.299769 5.225424 4.916013 5.463375 21 C 8.297303 6.323698 6.461969 6.129584 6.763480 22 C 9.169044 7.399766 7.522647 7.323795 7.871661 23 C 9.172328 7.598253 7.554882 7.514455 7.902484 24 C 8.301201 6.773183 6.532762 6.569447 6.830684 25 C 7.334542 5.583043 5.284160 5.209678 5.523112 26 C 3.186989 2.502847 1.520204 2.534761 3.001301 27 C 3.558677 3.558898 2.529422 3.631764 3.688049 28 C 4.185990 4.691687 3.804271 4.784155 4.697497 29 C 4.493379 5.048922 4.347064 5.135736 5.137933 30 C 4.198645 4.366754 3.844404 4.425711 4.665962 31 C 3.550105 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596355 7.553062 33 H 1.080664 2.847370 3.527438 4.801006 5.821616 34 H 4.367849 2.664209 1.921353 2.471335 3.047982 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081398 5.685946 5.839990 4.953252 5.697589 37 H 8.536320 6.468908 6.753565 6.299205 7.052296 38 H 10.000312 8.254367 8.482528 8.257728 8.857435 39 H 8.558320 7.242870 6.880268 7.044924 7.164083 40 H 6.801314 5.117930 4.578771 4.582143 4.735601 41 H 3.866229 3.802878 2.723067 3.875150 3.838119 42 H 5.317318 6.094078 5.431388 6.189476 6.109229 43 H 4.861310 5.049462 4.694527 5.099566 5.379332 44 H 2.727157 1.090495 2.193534 2.810509 4.225312 45 H 3.309753 1.091109 2.181672 2.753609 4.188534 46 H 5.989649 4.211117 2.772594 2.166578 1.092407 47 H 6.772781 4.711350 3.507551 2.172200 1.092936 48 H 5.768927 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590448 2.535598 1.466745 4.226047 0.000000 21 C 4.716914 3.032128 2.500736 3.716767 1.403224 22 C 5.971891 4.410131 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451130 2.424764 25 C 4.148632 3.760448 2.481928 3.717060 1.403020 26 C 3.850538 6.217346 5.715418 10.201496 6.704822 27 C 4.868683 7.214053 6.515480 10.418054 7.307862 28 C 6.128997 8.515350 7.874787 11.750001 8.692424 29 C 6.577151 8.977097 8.523773 12.808451 9.494578 30 C 5.864867 8.202109 7.933818 12.641160 9.044729 31 C 4.514113 6.830387 6.574634 11.406109 7.713062 32 H 6.760684 7.930244 7.035220 8.807475 7.110781 33 H 5.676588 7.563474 7.156861 11.195688 8.010058 34 H 2.411572 4.130462 3.107316 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824472 2.746864 2.727993 4.584371 2.163250 38 H 6.862316 5.077541 4.648186 2.673236 3.408985 39 H 6.175242 5.882382 4.631240 2.673440 3.409785 40 H 3.767089 4.026926 2.681442 4.593204 2.153046 41 H 4.889045 7.109842 6.235672 9.645632 6.838940 42 H 7.644929 10.048612 9.603721 13.823509 10.567167 43 H 6.510230 8.766091 8.639192 13.541788 9.826111 44 H 3.358536 5.079295 4.952740 9.799784 6.063227 45 H 2.559666 3.873050 3.486730 8.044835 4.416087 46 H 2.756277 4.797542 4.168462 8.517321 5.049754 47 H 2.702843 4.532566 4.420772 9.432601 5.596544 48 H 3.435154 5.726783 5.396694 10.188775 6.502490 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967755 8.999351 8.948747 7.848953 6.649166 27 C 8.626412 9.519900 9.267742 8.056530 6.988397 28 C 10.012708 10.904174 10.626538 9.394507 8.353501 29 C 10.779933 11.772543 11.621583 10.443298 9.318884 30 C 10.267464 11.363467 11.376515 10.290895 9.073315 31 C 8.911967 10.034646 10.110561 9.076336 7.823791 32 H 7.870866 8.303512 8.027306 7.276920 6.788533 33 H 9.013806 9.972191 10.032687 9.142587 8.093488 34 H 5.029110 5.919982 5.767524 4.660870 3.470314 35 H 6.798027 8.064151 8.383623 7.524476 6.151318 36 H 2.940065 4.261570 5.278893 5.290527 4.290615 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173515 8.950665 8.566807 7.304549 6.340155 42 H 11.858482 12.838619 12.658134 11.460026 10.359181 43 H 11.003507 12.152393 12.248222 11.207623 9.956463 44 H 7.008763 8.164222 8.485010 7.726926 6.498100 45 H 5.334780 6.432240 6.740327 6.042859 4.862307 46 H 6.414287 7.393182 7.255112 6.088658 4.861362 47 H 6.810866 7.960168 8.092004 7.109725 5.797914 48 H 7.817831 8.910147 8.888492 7.763997 6.487883 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409709 6.183886 6.968706 7.043650 33 H 3.030660 3.512072 3.879359 3.860341 3.416328 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762007 4.048220 5.009260 5.062525 4.102166 36 H 7.271773 8.289728 9.586770 10.019100 9.199820 37 H 8.272263 9.072986 10.446405 11.099579 10.462147 38 H 9.974968 10.538946 11.924223 12.763890 12.310525 39 H 8.074746 8.095903 9.377901 10.519144 10.509582 40 H 5.839965 6.066711 7.409627 8.421519 8.264755 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740052 3.978428 4.908927 4.961398 4.031806 45 H 3.453183 4.464927 5.683818 6.108720 5.414065 46 H 3.329986 3.685399 4.785852 5.490957 5.257439 47 H 4.009112 4.748892 5.679454 6.002244 5.433258 48 H 2.665061 3.207687 3.966853 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.360999 0.000000 33 H 2.965038 4.162949 0.000000 34 H 4.428195 4.989128 4.939234 0.000000 35 H 2.822374 7.099864 4.712153 3.477651 0.000000 36 H 7.829592 8.735617 8.487378 5.170397 5.219459 37 H 9.082721 8.330942 9.187295 5.557948 6.815584 38 H 10.966894 9.052509 10.808160 6.942222 8.936790 39 H 9.373925 7.330123 9.424455 4.961408 8.060588 40 H 7.073567 6.440823 7.518557 2.702754 5.604250 41 H 3.371261 5.056074 4.098351 3.176404 4.531535 42 H 3.392062 7.725360 4.622342 6.934255 6.071686 43 H 2.137792 7.847876 3.938386 6.552723 4.573019 44 H 2.798014 5.163448 2.683091 3.642088 2.564054 45 H 4.096692 4.614387 3.792527 2.553047 3.056116 46 H 4.259934 7.311402 6.160075 2.614716 3.063811 47 H 4.433113 8.530626 6.745530 3.861260 2.517165 48 H 3.079326 7.764582 5.621798 3.716567 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324848 0.000000 38 H 4.726922 2.462430 0.000000 39 H 6.304288 4.964000 4.308053 0.000000 40 H 4.757451 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731386 9.990720 7.242125 5.376631 42 H 11.087235 12.184100 13.834457 11.493619 9.442180 43 H 9.715359 11.115011 13.068764 11.478062 9.187952 44 H 5.965127 7.011279 8.965116 8.253671 6.074915 45 H 4.771742 5.428779 7.244234 6.627718 4.575795 46 H 5.813795 6.860504 8.424263 6.308059 3.967219 47 H 5.432618 7.011651 8.900192 7.514945 5.116644 48 H 6.732039 8.111480 9.907127 8.017526 5.634199 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958046 4.510629 0.000000 45 H 4.539421 7.164354 6.068055 1.773115 0.000000 46 H 3.523768 6.454826 6.092446 4.758596 4.400916 47 H 4.916921 6.925442 6.014078 4.910572 4.845286 48 H 3.563209 5.188126 4.585724 4.419877 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737404 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431392167 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887305890 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000005 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1477. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3606 146. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1477. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2354 79. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000281 -0.000003001 -0.000001868 2 9 -0.000000552 -0.000001606 -0.000001009 3 9 0.000002105 0.000002583 0.000001288 4 8 0.000000616 0.000000868 0.000000381 5 7 -0.000002126 0.000000574 0.000000795 6 7 -0.000002280 0.000001502 0.000001244 7 7 -0.000002755 0.000002168 0.000001810 8 7 0.000000406 -0.000000937 -0.000000625 9 7 0.000000119 0.000002070 0.000001254 10 6 -0.000002719 0.000002322 0.000001941 11 6 -0.000002396 0.000001104 0.000001200 12 6 -0.000001375 -0.000000374 0.000000011 13 6 0.000000092 -0.000000150 -0.000000135 14 6 0.000000733 -0.000001286 -0.000000968 15 6 0.000002279 -0.000001198 -0.000001120 16 6 0.000000393 -0.000001672 -0.000001050 17 6 -0.000000337 -0.000002570 -0.000001574 18 6 0.000000068 -0.000001322 -0.000000887 19 6 0.000000288 0.000001375 0.000001040 20 6 0.000000034 -0.000000625 -0.000000432 21 6 -0.000000705 -0.000001027 -0.000000571 22 6 -0.000000769 -0.000000293 -0.000000054 23 6 0.000000068 0.000000777 0.000000419 24 6 0.000000832 0.000001146 0.000000482 25 6 0.000000741 0.000000474 0.000000139 26 6 0.000000556 0.000000143 0.000000021 27 6 0.000001156 0.000001213 0.000000601 28 6 0.000001461 0.000001556 0.000000713 29 6 0.000001103 0.000000798 0.000000340 30 6 0.000000434 -0.000000271 -0.000000227 31 6 0.000000162 -0.000000529 -0.000000432 32 1 -0.000003004 0.000003071 0.000002436 33 1 -0.000002333 0.000000680 0.000000784 34 1 0.000000582 0.000000445 0.000000197 35 1 0.000000346 -0.000002030 -0.000001314 36 1 -0.000000699 -0.000003112 -0.000001874 37 1 -0.000001281 -0.000001866 -0.000000950 38 1 -0.000001211 -0.000000638 -0.000000164 39 1 0.000001423 0.000001985 0.000001031 40 1 0.000001354 0.000000742 0.000000261 41 1 0.000001462 0.000001811 0.000000920 42 1 0.000001355 0.000001081 0.000000463 43 1 0.000000146 -0.000000873 -0.000000573 44 1 -0.000001844 -0.000001076 -0.000000317 45 1 -0.000001697 -0.000000621 -0.000000128 46 1 0.000002720 -0.000000454 -0.000000742 47 1 0.000002734 -0.000001960 -0.000001696 48 1 0.000002597 -0.000000998 -0.000001061 ------------------------------------------------------------------- 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 0.000000209 RMS 0.000000044 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= 2.23D-11 DEPred=-5.40D-12 R=-4.12D+00 Trust test=-4.12D+00 RLast= 4.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-3.28433842D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278081D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001915 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 -0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 -0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 -0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 -0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 -0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 -0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 -0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00000 -0.00000 2.59040 D16 0.54158 -0.00000 0.00000 -0.00000 -0.00000 0.54157 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65841 0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70724 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 -0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00002 0.00002 2.85479 D74 -0.28468 0.00000 0.00000 0.00002 0.00002 -0.28466 D75 -0.29985 0.00000 0.00000 0.00002 0.00002 -0.29983 D76 2.84389 0.00000 0.00000 0.00002 0.00002 2.84391 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.365002D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995285 7.984992 6.707001 2 9 0 -2.013256 10.796959 2.824108 3 9 0 2.465001 9.474906 0.055337 4 8 0 1.049349 8.394185 4.508634 5 7 0 1.082632 11.161257 5.094713 6 7 0 2.109831 10.877147 5.921978 7 7 0 2.698299 12.493213 4.451685 8 7 0 -0.529510 7.361455 6.476907 9 7 0 3.814723 4.262542 11.911971 10 6 0 3.050886 11.702717 5.498303 11 6 0 1.451411 12.117201 4.223882 12 6 0 -0.144336 10.404385 5.144987 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387561 8.322386 4.373127 15 6 0 -1.376797 7.100108 3.447924 16 6 0 -1.519751 7.874608 5.800607 17 6 0 -2.201347 7.297034 8.062449 18 6 0 -0.888214 7.035640 7.764945 19 6 0 3.015739 4.734967 11.210634 20 6 0 0.111599 6.450097 8.664309 21 6 0 -0.089923 6.416672 10.052584 22 6 0 0.857130 5.851875 10.892020 23 6 0 2.034204 5.314806 10.349166 24 6 0 2.251430 5.349831 8.964345 25 6 0 1.294782 5.913945 8.134134 26 6 0 0.063573 9.644276 2.769433 27 6 0 1.204419 9.322825 2.034224 28 6 0 1.351655 9.799482 0.739531 29 6 0 0.395581 10.598719 0.128777 30 6 0 -0.747997 10.925733 0.851696 31 6 0 -0.893004 10.448036 2.145214 32 1 0 4.024832 11.739396 5.967467 33 1 0 0.788542 12.504019 3.463085 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957268 4.125859 36 1 0 -2.739493 7.104875 8.980149 37 1 0 -0.985607 6.851350 10.484964 38 1 0 0.697365 5.831375 11.965102 39 1 0 3.163189 4.933175 8.548632 40 1 0 1.454077 5.936149 7.061430 41 1 0 1.973102 8.705230 2.482054 42 1 0 0.544972 10.954413 -0.884950 43 1 0 -1.528244 11.547350 0.425291 44 1 0 -0.975342 11.056835 4.874956 45 1 0 -0.275450 10.079371 6.178279 46 1 0 -0.498781 6.482917 3.651681 47 1 0 -2.274108 6.495438 3.601929 48 1 0 -1.346564 7.413057 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893710 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621614 4.241521 4.796236 0.000000 5 N 5.414567 3.856538 5.490905 2.828654 0.000000 6 N 5.919715 5.157817 6.042343 3.047501 1.349157 7 N 7.604434 5.265457 5.337836 4.418632 2.190427 8 N 2.553779 5.229449 7.393939 2.726431 4.352925 9 N 9.344762 12.619557 13.021915 8.917801 10.076289 10 C 7.199904 5.798038 5.910354 3.991488 2.080886 11 C 6.558516 3.963120 5.038438 3.755474 1.344683 12 C 4.052315 3.005571 5.794576 2.422959 1.442510 13 C 4.016607 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744877 3.802754 5.648781 2.947190 5.025300 16 C 1.735205 4.200384 7.172679 2.922230 4.251205 17 C 1.714895 6.302783 9.520072 4.939673 5.875730 18 C 2.541705 6.310714 8.753977 4.025339 5.294817 19 C 8.183996 11.505320 12.133054 7.885010 9.079571 20 C 3.979910 7.584073 9.423501 4.682786 5.989988 21 C 4.700392 8.668160 10.762220 5.995322 6.961785 22 C 6.075004 9.888588 11.538860 6.873711 7.864423 23 C 6.759514 10.151967 11.111028 6.675652 7.918066 24 C 6.290286 9.249933 9.819994 5.528694 7.079040 25 C 4.972989 7.936203 8.905999 4.399555 6.067732 26 C 5.254929 2.375896 3.627928 2.357817 2.957472 27 C 6.423562 3.626350 2.351210 2.647475 3.572290 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848730 3.620304 2.356024 4.946770 5.044701 30 C 6.926966 2.346885 3.614200 4.797122 4.627080 31 C 5.594289 1.355583 4.073177 3.684670 3.620962 32 H 7.995280 6.872219 6.520297 4.708729 3.122896 33 H 6.727700 3.342516 4.857859 4.248756 2.133473 34 H 4.076002 4.769019 5.747059 0.978935 3.238996 35 H 2.859139 2.265272 6.244622 3.361279 4.105007 36 H 2.450967 7.214967 10.599814 6.001007 6.794077 37 H 4.426845 8.678284 11.294550 6.499070 7.204701 38 H 6.776530 10.749990 12.579442 7.892453 8.703926 39 H 7.115617 9.692767 9.656648 5.724378 7.419386 40 H 4.911232 7.321528 7.913919 3.566864 5.595329 41 H 6.561538 4.514795 2.592937 2.248799 3.694725 42 H 8.887553 4.508484 2.599922 5.991653 6.007348 43 H 7.369022 2.559813 4.514188 5.767159 5.363696 44 H 4.107649 2.313175 6.129208 3.365007 2.072307 45 H 3.473251 3.845174 6.735419 2.717105 2.046700 46 H 4.221817 4.646447 5.538022 2.604615 5.144908 47 H 3.518570 4.379057 6.626816 3.933538 5.938516 48 H 4.646175 3.474806 4.927619 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431045 6.391809 0.000000 9 N 9.085135 11.164507 7.616794 0.000000 10 C 1.321610 1.358164 5.711695 9.852654 0.000000 11 C 2.203357 1.322123 5.622925 11.242226 2.086688 12 C 2.430738 3.595059 3.343919 9.959341 3.466979 13 C 3.268105 4.342750 2.936114 9.932267 4.233654 14 C 4.599727 5.839197 2.466887 10.018996 5.691438 15 C 5.704695 6.833706 3.156095 10.326847 6.707641 16 C 4.712094 6.398675 1.304333 8.879888 5.969633 17 C 5.998757 8.002776 2.305024 7.760159 7.319211 18 C 5.209796 7.322969 1.376178 6.856057 6.514275 19 C 8.155791 10.294394 6.471121 1.163372 9.010078 20 C 5.577820 7.807463 2.454857 5.389420 6.800957 21 C 6.465033 8.721731 3.724422 4.831549 7.651694 22 C 7.178017 9.432666 4.867733 3.509080 8.254520 23 C 7.109525 9.314013 5.075017 2.592271 8.085167 24 C 6.310885 8.461188 4.238821 3.509214 7.280916 25 C 5.494662 7.669228 2.858274 4.832111 6.598590 26 C 3.955463 4.229445 4.394131 11.252565 4.539599 27 C 4.283728 4.257600 5.156638 11.401318 4.590553 28 C 5.347332 4.780140 6.511547 12.710147 5.399593 29 C 6.047922 5.251586 7.185710 13.808742 6.091081 30 C 5.820421 5.224354 6.662943 13.694752 6.051957 31 C 4.844079 4.732866 5.331292 12.482492 5.326509 32 H 2.100660 2.150703 6.337817 9.554299 1.081679 33 H 3.230893 2.150493 6.104617 12.184556 3.146807 34 H 3.245665 4.995454 1.870689 8.083821 4.361171 35 H 5.084544 6.084250 3.317759 10.924785 6.118691 36 H 6.862826 8.894422 3.349041 7.722188 8.172630 37 H 6.827123 9.044459 4.066049 5.637504 8.043372 38 H 7.998389 10.238909 5.828092 3.490270 9.046061 39 H 6.583288 8.611346 4.881047 3.490888 7.425889 40 H 5.112908 7.166167 2.511529 5.648129 6.184374 41 H 4.070503 4.330609 4.901800 10.585480 4.386833 42 H 6.984914 5.956879 8.262009 14.806540 6.898223 43 H 6.625581 5.913558 7.425715 14.613677 6.835790 44 H 3.262949 3.967112 4.052265 10.891591 4.125075 45 H 2.528182 4.201303 2.746050 9.134564 3.763261 46 H 5.591812 6.854560 2.958830 9.579603 6.576965 47 H 6.618226 7.837106 3.472622 10.541181 7.685542 48 H 6.028582 6.809859 4.157303 11.270449 6.879823 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325130 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811376 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953197 2.505704 1.501892 2.481009 17 C 7.163187 4.732707 4.781185 3.914677 4.691749 18 C 6.620818 4.331971 4.226438 3.661897 4.345059 19 C 10.283930 8.883719 8.850379 8.888765 9.227565 20 C 7.323152 5.299767 5.225424 4.916013 5.463379 21 C 8.297319 6.323711 6.461979 6.129587 6.763480 22 C 9.169053 7.399775 7.522655 7.323799 7.871663 23 C 9.172314 7.598246 7.554881 7.514457 7.902492 24 C 8.301164 6.773161 6.532751 6.569446 6.830696 25 C 7.334507 5.583020 5.284149 5.209676 5.523123 26 C 3.186986 2.502848 1.520204 2.534761 3.001301 27 C 3.558672 3.558898 2.529422 3.631763 3.688048 28 C 4.185986 4.691689 3.804271 4.784155 4.697496 29 C 4.493378 5.048924 4.347065 5.135737 5.137932 30 C 4.198646 4.366756 3.844404 4.425713 4.665962 31 C 3.550106 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596353 7.553058 33 H 1.080664 2.847370 3.527434 4.801005 5.821613 34 H 4.367839 2.664206 1.921353 2.471337 3.047986 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081408 5.685954 5.839994 4.953252 5.697585 37 H 8.536357 6.468937 6.753584 6.299211 7.052293 38 H 10.000335 8.254384 8.482541 8.257732 8.857435 39 H 8.558264 7.242836 6.880250 7.044922 7.164098 40 H 6.801257 5.117891 4.578748 4.582140 4.735618 41 H 3.866222 3.802878 2.723067 3.875149 3.838118 42 H 5.317318 6.094080 5.431388 6.189477 6.109228 43 H 4.861313 5.049465 4.694528 5.099568 5.379332 44 H 2.727160 1.090495 2.193534 2.810510 4.225314 45 H 3.309754 1.091108 2.181671 2.753608 4.188533 46 H 5.989643 4.211117 2.772593 2.166578 1.092407 47 H 6.772779 4.711350 3.507551 2.172200 1.092936 48 H 5.768925 4.233533 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692691 0.000000 20 C 3.590449 2.535598 1.466745 4.226048 0.000000 21 C 4.716916 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717061 1.403020 26 C 3.850539 6.217349 5.715420 10.201495 6.704823 27 C 4.868683 7.214054 6.515481 10.418054 7.307862 28 C 6.128997 8.515351 7.874788 11.750000 8.692424 29 C 6.577152 8.977099 8.523774 12.808450 9.494578 30 C 5.864869 8.202112 7.933820 12.641159 9.044730 31 C 4.514116 6.830392 6.574637 11.406108 7.713063 32 H 6.760682 7.930248 7.035216 8.807446 7.110769 33 H 5.676589 7.563483 7.156862 11.195673 8.010053 34 H 2.411574 4.130465 3.107318 7.020440 3.705660 35 H 2.121070 4.272563 4.332322 9.781019 5.694211 36 H 3.491381 1.081063 2.215569 6.611674 2.942314 37 H 4.824476 2.746859 2.727994 4.584370 2.163250 38 H 6.862318 5.077538 4.648186 2.673236 3.408985 39 H 6.175241 5.882385 4.631241 2.673441 3.409786 40 H 3.767088 4.026931 2.681443 4.593204 2.153046 41 H 4.889044 7.109842 6.235671 9.645631 6.838939 42 H 7.644930 10.048614 9.603723 13.823508 10.567167 43 H 6.510232 8.766096 8.639195 13.541787 9.826112 44 H 3.358538 5.079302 4.952741 9.799775 6.063224 45 H 2.559667 3.873058 3.486730 8.044824 4.416082 46 H 2.756278 4.797540 4.168465 8.517333 5.049760 47 H 2.702841 4.532559 4.420772 9.432611 5.596547 48 H 3.435153 5.726779 5.396695 10.188785 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410826 1.386597 0.000000 26 C 7.967765 8.999359 8.948746 7.848944 6.649155 27 C 8.626421 9.519908 9.267741 8.056519 6.988386 28 C 10.012718 10.904182 10.626537 9.394496 8.353490 29 C 10.779943 11.772551 11.621583 10.443288 9.318874 30 C 10.267475 11.363475 11.376515 10.290885 9.073306 31 C 8.911977 10.034654 10.110561 9.076327 7.823782 32 H 7.870882 8.303521 8.027281 7.276865 6.788483 33 H 9.013822 9.972201 10.032675 9.142554 8.093457 34 H 5.029121 5.919991 5.767524 4.660860 3.470302 35 H 6.798030 8.064152 8.383623 7.524474 6.151315 36 H 2.940061 4.261567 5.278896 5.290533 4.290621 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173524 8.950673 8.566806 7.304537 6.340142 42 H 11.858492 12.838628 12.658134 11.460015 10.359170 43 H 11.003517 12.152401 12.248222 11.207614 9.956455 44 H 7.008774 8.164229 8.485002 7.726905 6.498079 45 H 5.334793 6.432248 6.740318 6.042833 4.862281 46 H 6.414290 7.393187 7.255123 6.088674 4.861377 47 H 6.810860 7.960166 8.092012 7.109741 5.797930 48 H 7.817833 8.910151 8.888500 7.764008 6.487893 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409708 6.183887 6.968709 7.043654 33 H 3.030654 3.512064 3.879352 3.860336 3.416328 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062527 4.102169 36 H 7.271776 8.289729 9.586771 10.019102 9.199824 37 H 8.272281 9.073004 10.446423 11.099597 10.462166 38 H 9.974981 10.538960 11.924237 12.763904 12.310539 39 H 8.074729 8.095883 9.377882 10.519126 10.509565 40 H 5.839944 6.066688 7.409605 8.421500 8.264737 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740054 3.978430 4.908930 4.961402 4.031810 45 H 3.453184 4.464926 5.683819 6.108722 5.414067 46 H 3.329984 3.685395 4.785848 5.490953 5.257437 47 H 4.009112 4.748891 5.679453 6.002245 5.433260 48 H 2.665062 3.207687 3.966853 4.283288 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361001 0.000000 33 H 2.965038 4.162949 0.000000 34 H 4.428195 4.989117 4.939225 0.000000 35 H 2.822376 7.099864 4.712156 3.477652 0.000000 36 H 7.829596 8.735624 8.487389 5.170401 5.219458 37 H 9.082740 8.330983 9.187331 5.557965 6.815589 38 H 10.966907 9.052535 10.808182 6.942234 8.936794 39 H 9.373909 7.330040 9.424406 4.961391 8.060584 40 H 7.073549 6.440747 7.518507 2.702726 5.604245 41 H 3.371261 5.056071 4.098341 3.176401 4.531535 42 H 3.392062 7.725363 4.622339 6.934254 6.071688 43 H 2.137792 7.847881 3.938389 6.552724 4.573022 44 H 2.798018 5.163449 2.683096 3.642086 2.564056 45 H 4.096694 4.614385 3.792529 2.553043 3.056116 46 H 4.259933 7.311396 6.160068 2.614720 3.063811 47 H 4.433114 8.530622 6.745528 3.861263 2.517166 48 H 3.079326 7.764580 5.621794 3.716572 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324835 0.000000 38 H 4.726917 2.462429 0.000000 39 H 6.304296 4.963999 4.308053 0.000000 40 H 4.757460 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731403 9.990733 7.242105 5.376605 42 H 11.087237 12.184118 13.834471 11.493600 9.442161 43 H 9.715364 11.115030 13.068778 11.478046 9.187935 44 H 5.965134 7.011306 8.965131 8.253640 6.074881 45 H 4.771751 5.428810 7.244251 6.627681 4.575752 46 H 5.813793 6.860502 8.424265 6.308079 3.967241 47 H 5.432609 7.011638 8.900185 7.514968 5.116670 48 H 6.732034 8.111480 9.907130 8.017540 5.634213 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958050 4.510634 0.000000 45 H 4.539419 7.164356 6.068057 1.773115 0.000000 46 H 3.523764 6.454821 6.092443 4.758597 4.400915 47 H 4.916919 6.925443 6.014080 4.910574 4.845285 48 H 3.563210 5.188126 4.585723 4.419879 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432604539 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888518261 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000009 -0.000007 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2351 1271. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2427 95. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000127 -0.000003056 -0.000001913 2 9 -0.000000489 -0.000001649 -0.000000880 3 9 0.000002075 0.000002601 0.000001299 4 8 0.000000605 0.000000624 0.000000313 5 7 -0.000001995 0.000000685 0.000000753 6 7 -0.000002244 0.000001456 0.000001297 7 7 -0.000002893 0.000002147 0.000001903 8 7 0.000000513 -0.000000847 -0.000000593 9 7 0.000000131 0.000002061 0.000001250 10 6 -0.000002733 0.000002292 0.000001895 11 6 -0.000002367 0.000001207 0.000001089 12 6 -0.000001518 -0.000000371 0.000000040 13 6 0.000000241 -0.000000176 -0.000000124 14 6 0.000000745 -0.000001383 -0.000000935 15 6 0.000002353 -0.000001137 -0.000001125 16 6 0.000000306 -0.000001543 -0.000001131 17 6 -0.000000430 -0.000002492 -0.000001489 18 6 -0.000000010 -0.000001398 -0.000000951 19 6 0.000000098 0.000001482 0.000000895 20 6 0.000000061 -0.000000693 -0.000000334 21 6 -0.000000684 -0.000000982 -0.000000523 22 6 -0.000000570 -0.000000360 -0.000000118 23 6 0.000000048 0.000000776 0.000000452 24 6 0.000000819 0.000001131 0.000000620 25 6 0.000000811 0.000000397 0.000000151 26 6 0.000000419 0.000000180 0.000000026 27 6 0.000001181 0.000001258 0.000000552 28 6 0.000001527 0.000001494 0.000000737 29 6 0.000001079 0.000000834 0.000000333 30 6 0.000000462 -0.000000264 -0.000000285 31 6 0.000000159 -0.000000628 -0.000000326 32 1 -0.000003039 0.000003084 0.000002455 33 1 -0.000002332 0.000000653 0.000000801 34 1 0.000000525 0.000000459 0.000000220 35 1 0.000000350 -0.000001989 -0.000001350 36 1 -0.000000667 -0.000003143 -0.000001850 37 1 -0.000001296 -0.000001819 -0.000000959 38 1 -0.000001217 -0.000000609 -0.000000193 39 1 0.000001381 0.000001963 0.000001018 40 1 0.000001328 0.000000725 0.000000214 41 1 0.000001449 0.000001828 0.000000904 42 1 0.000001355 0.000001083 0.000000455 43 1 0.000000140 -0.000000872 -0.000000581 44 1 -0.000001837 -0.000000988 -0.000000407 45 1 -0.000001741 -0.000000604 -0.000000089 46 1 0.000002705 -0.000000454 -0.000000743 47 1 0.000002723 -0.000001966 -0.000001701 48 1 0.000002601 -0.000000998 -0.000001074 ------------------------------------------------------------------- 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 0.000000196 RMS 0.000000037 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= -3.41D-11 DEPred=-8.37D-12 R= 4.08D+00 Trust test= 4.08D+00 RLast= 5.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-2.26326331D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278072D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89459 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59040 D16 0.54157 0.00000 0.00000 0.00000 0.00000 0.54157 D17 1.48099 0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65841 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70724 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94594 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14163 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00000 -0.00000 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32951 -0.00000 0.00000 -0.00000 -0.00000 1.32950 D67 0.27574 -0.00000 0.00000 -0.00000 -0.00000 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00000 -0.00000 -2.86784 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28467 D75 -0.29983 -0.00000 0.00000 -0.00002 -0.00002 -0.29985 D76 2.84391 -0.00000 0.00000 -0.00002 -0.00002 2.84389 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.434673D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995282 7.984996 6.707001 2 9 0 -2.013256 10.796953 2.824107 3 9 0 2.465006 9.474911 0.055339 4 8 0 1.049351 8.394186 4.508636 5 7 0 1.082627 11.161262 5.094713 6 7 0 2.109826 10.877155 5.921979 7 7 0 2.698287 12.493228 4.451691 8 7 0 -0.529508 7.361453 6.476906 9 7 0 3.814719 4.262527 11.911967 10 6 0 3.050877 11.702731 5.498307 11 6 0 1.451401 12.117210 4.223885 12 6 0 -0.144339 10.404386 5.144985 13 6 0 -0.083827 9.167762 4.205479 14 6 0 -1.387558 8.322383 4.373126 15 6 0 -1.376790 7.100104 3.447924 16 6 0 -1.519749 7.874608 5.800606 17 6 0 -2.201344 7.297039 8.062450 18 6 0 -0.888212 7.035641 7.764945 19 6 0 3.015736 4.734955 11.210631 20 6 0 0.111600 6.450096 8.664308 21 6 0 -0.089911 6.416694 10.052586 22 6 0 0.857141 5.851893 10.892021 23 6 0 2.034202 5.314798 10.349164 24 6 0 2.251416 5.349802 8.964341 25 6 0 1.294770 5.913919 8.134130 26 6 0 0.063575 9.644275 2.769433 27 6 0 1.204423 9.322827 2.034225 28 6 0 1.351659 9.799484 0.739532 29 6 0 0.395583 10.598719 0.128777 30 6 0 -0.747997 10.925730 0.851695 31 6 0 -0.893004 10.448033 2.145213 32 1 0 4.024822 11.739414 5.967472 33 1 0 0.788531 12.504026 3.463088 34 1 0 0.848974 7.941035 5.352921 35 1 0 -2.242247 8.957263 4.125855 36 1 0 -2.739488 7.104882 8.980151 37 1 0 -0.985584 6.851392 10.484967 38 1 0 0.697385 5.831410 11.965105 39 1 0 3.163166 4.933125 8.548625 40 1 0 1.454055 5.936107 7.061424 41 1 0 1.973107 8.705235 2.482056 42 1 0 0.544974 10.954413 -0.884949 43 1 0 -1.528244 11.547345 0.425290 44 1 0 -0.975346 11.056834 4.874950 45 1 0 -0.275456 10.079374 6.178278 46 1 0 -0.498774 6.482914 3.651684 47 1 0 -2.274100 6.495433 3.601927 48 1 0 -1.346554 7.413053 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893705 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621612 4.241520 4.796238 0.000000 5 N 5.414561 3.856535 5.490905 2.828657 0.000000 6 N 5.919710 5.157814 6.042342 3.047503 1.349156 7 N 7.604427 5.265455 5.337843 4.418640 2.190427 8 N 2.553779 5.229446 7.393939 2.726430 4.352928 9 N 9.344761 12.619557 13.021916 8.917801 10.076300 10 C 7.199898 5.798036 5.910357 3.991494 2.080886 11 C 6.558509 3.963118 5.038443 3.755480 1.344683 12 C 4.052309 3.005567 5.794575 2.422961 1.442510 13 C 4.016605 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900326 2.441730 3.831674 15 C 3.744881 3.802753 5.648782 2.947188 5.025300 16 C 1.735204 4.200381 7.172680 2.922229 4.251204 17 C 1.714895 6.302779 9.520072 4.939671 5.875725 18 C 2.541705 6.310711 8.753978 4.025337 5.294817 19 C 8.183995 11.505319 12.133055 7.885010 9.079581 20 C 3.979910 7.584071 9.423501 4.682785 5.989991 21 C 4.700392 8.668151 10.762213 5.995312 6.961772 22 C 6.075004 9.888581 11.538854 6.873703 7.864415 23 C 6.759513 10.151966 11.111029 6.675652 7.918073 24 C 6.290284 9.249938 9.820003 5.528702 7.079065 25 C 4.972987 7.936209 8.906008 4.399564 6.067756 26 C 5.254927 2.375896 3.627928 2.357818 2.957472 27 C 6.423561 3.626350 2.351210 2.647476 3.572290 28 C 7.602562 4.082040 1.346480 4.033906 4.571041 29 C 7.848728 3.620304 2.356024 4.946771 5.044700 30 C 6.926962 2.346885 3.614200 4.797123 4.627078 31 C 5.594285 1.355584 4.073177 3.684670 3.620961 32 H 7.995274 6.872217 6.520300 4.708734 3.122896 33 H 6.727692 3.342515 4.857865 4.248762 2.133473 34 H 4.075999 4.769018 5.747061 0.978935 3.239000 35 H 2.859139 2.265269 6.244621 3.361279 4.105007 36 H 2.450967 7.214963 10.599814 6.001005 6.794072 37 H 4.426846 8.678268 11.294536 6.499054 7.204673 38 H 6.776531 10.749979 12.579432 7.892441 8.703908 39 H 7.115615 9.692777 9.656664 5.724393 7.419423 40 H 4.911228 7.321539 7.913936 3.566885 5.595369 41 H 6.561539 4.514795 2.592937 2.248800 3.694726 42 H 8.887551 4.508484 2.599922 5.991655 6.007347 43 H 7.369018 2.559814 4.514188 5.767159 5.363694 44 H 4.107644 2.313170 6.129205 3.365008 2.072306 45 H 3.473243 3.845170 6.735420 2.717107 2.046700 46 H 4.221819 4.646447 5.538026 2.604615 5.144909 47 H 3.518577 4.379054 6.626817 3.933537 5.938517 48 H 4.646179 3.474807 4.927619 3.338423 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431048 6.391813 0.000000 9 N 9.085148 11.164523 7.616793 0.000000 10 C 1.321610 1.358164 5.711699 9.852671 0.000000 11 C 2.203357 1.322123 5.622929 11.242238 2.086688 12 C 2.430738 3.595059 3.343921 9.959348 3.466979 13 C 3.268104 4.342753 2.936114 9.932268 4.233656 14 C 4.599728 5.839199 2.466886 10.018994 5.691440 15 C 5.704695 6.833710 3.156093 10.326840 6.707643 16 C 4.712094 6.398676 1.304333 8.879887 5.969634 17 C 5.998752 8.002771 2.305024 7.760158 7.319206 18 C 5.209796 7.322969 1.376178 6.856057 6.514276 19 C 8.155804 10.294409 6.471120 1.163372 9.010094 20 C 5.577825 7.807468 2.454856 5.389419 6.800963 21 C 6.465019 8.721717 3.724419 4.831549 7.651679 22 C 7.178007 9.432656 4.867731 3.509080 8.254510 23 C 7.109536 9.314025 5.075016 2.592271 8.085180 24 C 6.310915 8.461220 4.238822 3.509214 7.280950 25 C 5.494692 7.669259 2.858275 4.832110 6.598623 26 C 3.955462 4.229449 4.394130 11.252565 4.539600 27 C 4.283727 4.257607 5.156638 11.401319 4.590555 28 C 5.347331 4.780145 6.511547 12.710148 5.399595 29 C 6.047920 5.251590 7.185709 13.808743 6.091082 30 C 5.820420 5.224356 6.662942 13.694753 6.051956 31 C 4.844077 4.732867 5.331291 12.482492 5.326509 32 H 2.100660 2.150703 6.337822 9.554319 1.081679 33 H 3.230893 2.150493 6.104619 12.184567 3.146808 34 H 3.245670 4.995462 1.870687 8.083820 4.361178 35 H 5.084544 6.084250 3.317759 10.924785 6.118691 36 H 6.862821 8.894416 3.349041 7.722186 8.172624 37 H 6.827092 9.044426 4.066044 5.637505 8.043338 38 H 7.998369 10.238888 5.828089 3.490270 9.046038 39 H 6.583334 8.611396 4.881049 3.490887 7.425942 40 H 5.112957 7.166217 2.511533 5.648129 6.184427 41 H 4.070503 4.330617 4.901802 10.585481 4.386837 42 H 6.984913 5.956882 8.262009 14.806541 6.898224 43 H 6.625579 5.913558 7.425714 14.613678 6.835788 44 H 3.262949 3.967110 4.052267 10.891599 4.125073 45 H 2.528183 4.201303 2.746054 9.134573 3.763262 46 H 5.591814 6.854567 2.958826 9.579593 6.576969 47 H 6.618227 7.837109 3.472621 10.541174 7.685544 48 H 6.028580 6.809862 4.157301 11.270441 6.879825 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325133 1.554211 0.000000 14 C 4.741589 2.544817 1.562845 0.000000 15 C 5.811379 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953196 2.505703 1.501892 2.481009 17 C 7.163182 4.732703 4.781183 3.914677 4.691751 18 C 6.620818 4.331971 4.226437 3.661897 4.345058 19 C 10.283942 8.883725 8.850380 8.888764 9.227558 20 C 7.323156 5.299769 5.225424 4.916013 5.463376 21 C 8.297306 6.323701 6.461971 6.129584 6.763480 22 C 9.169045 7.399768 7.522649 7.323796 7.871662 23 C 9.172323 7.598251 7.554882 7.514455 7.902487 24 C 8.301190 6.773178 6.532759 6.569447 6.830688 25 C 7.334533 5.583038 5.284158 5.209677 5.523115 26 C 3.186989 2.502847 1.520204 2.534761 3.001301 27 C 3.558677 3.558898 2.529422 3.631763 3.688048 28 C 4.185990 4.691688 3.804271 4.784155 4.697496 29 C 4.493381 5.048923 4.347064 5.135736 5.137932 30 C 4.198647 4.366754 3.844404 4.425711 4.665961 31 C 3.550107 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596354 7.553061 33 H 1.080664 2.847370 3.527437 4.801007 5.821616 34 H 4.367846 2.664208 1.921353 2.471336 3.047983 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081402 5.685950 5.839992 4.953252 5.697588 37 H 8.536327 6.468915 6.753569 6.299206 7.052295 38 H 10.000316 8.254371 8.482531 8.257729 8.857435 39 H 8.558306 7.242862 6.880264 7.044924 7.164088 40 H 6.801300 5.117922 4.578766 4.582143 4.735606 41 H 3.866228 3.802878 2.723067 3.875150 3.838119 42 H 5.317320 6.094079 5.431388 6.189476 6.109228 43 H 4.861312 5.049463 4.694527 5.099566 5.379331 44 H 2.727157 1.090495 2.193534 2.810510 4.225313 45 H 3.309753 1.091109 2.181672 2.753608 4.188534 46 H 5.989648 4.211117 2.772594 2.166578 1.092407 47 H 6.772781 4.711350 3.507551 2.172200 1.092936 48 H 5.768927 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716914 3.032127 2.500736 3.716767 1.403224 22 C 5.971891 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942896 3.760036 2.451131 2.424764 25 C 4.148632 3.760449 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201495 6.704822 27 C 4.868683 7.214053 6.515480 10.418054 7.307862 28 C 6.128997 8.515351 7.874787 11.750001 8.692424 29 C 6.577151 8.977098 8.523773 12.808451 9.494578 30 C 5.864867 8.202110 7.933818 12.641160 9.044729 31 C 4.514114 6.830389 6.574635 11.406108 7.713062 32 H 6.760683 7.930244 7.035217 8.807464 7.110775 33 H 5.676589 7.563478 7.156861 11.195683 8.010056 34 H 2.411573 4.130463 3.107316 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824472 2.746863 2.727993 4.584371 2.163250 38 H 6.862316 5.077540 4.648186 2.673236 3.408985 39 H 6.175242 5.882383 4.631241 2.673440 3.409785 40 H 3.767089 4.026927 2.681442 4.593204 2.153046 41 H 4.889045 7.109842 6.235672 9.645632 6.838940 42 H 7.644929 10.048612 9.603721 13.823509 10.567167 43 H 6.510230 8.766093 8.639192 13.541787 9.826111 44 H 3.358538 5.079300 4.952742 9.799783 6.063227 45 H 2.559666 3.873053 3.486730 8.044833 4.416086 46 H 2.756277 4.797541 4.168463 8.517325 5.049755 47 H 2.702843 4.532564 4.420773 9.432605 5.596546 48 H 3.435154 5.726781 5.396694 10.188778 6.502491 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967757 8.999352 8.948746 7.848951 6.649163 27 C 8.626414 9.519902 9.267742 8.056527 6.988395 28 C 10.012710 10.904176 10.626538 9.394505 8.353498 29 C 10.779935 11.772544 11.621583 10.443296 9.318882 30 C 10.267466 11.363469 11.376515 10.290892 9.073313 31 C 8.911969 10.034647 10.110561 9.076334 7.823789 32 H 7.870866 8.303510 8.027296 7.276904 6.788518 33 H 9.013809 9.972192 10.032683 9.142578 8.093480 34 H 5.029112 5.919984 5.767524 4.660868 3.470311 35 H 6.798027 8.064151 8.383623 7.524476 6.151317 36 H 2.940065 4.261569 5.278893 5.290528 4.290616 37 H 1.085424 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173517 8.950667 8.566807 7.304547 6.340152 42 H 11.858484 12.838621 12.658134 11.460023 10.359178 43 H 11.003509 12.152394 12.248222 11.207621 9.956461 44 H 7.008766 8.164224 8.485009 7.726922 6.498096 45 H 5.334783 6.432242 6.740326 6.042854 4.862302 46 H 6.414288 7.393184 7.255115 6.088662 4.861366 47 H 6.810865 7.960169 8.092007 7.109730 5.797919 48 H 7.817831 8.910149 8.888494 7.764000 6.487885 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505319 5.409711 6.183889 6.968710 7.043653 33 H 3.030659 3.512070 3.879358 3.860341 3.416330 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762007 4.048220 5.009260 5.062525 4.102166 36 H 7.271774 8.289729 9.586771 10.019101 9.199821 37 H 8.272266 9.072990 10.446408 11.099583 10.462150 38 H 9.974971 10.538949 11.924226 12.763893 12.310528 39 H 8.074742 8.095899 9.377897 10.519140 10.509578 40 H 5.839961 6.066706 7.409622 8.421515 8.264751 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978428 4.908927 4.961398 4.031805 45 H 3.453183 4.464927 5.683819 6.108720 5.414064 46 H 3.329986 3.685398 4.785851 5.490956 5.257438 47 H 4.009112 4.748891 5.679453 6.002244 5.433258 48 H 2.665061 3.207687 3.966853 4.283288 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361001 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989125 4.939231 0.000000 35 H 2.822374 7.099864 4.712155 3.477651 0.000000 36 H 7.829594 8.735618 8.487383 5.170398 5.219459 37 H 9.082724 8.330947 9.187303 5.557951 6.815584 38 H 10.966896 9.052511 10.808164 6.942224 8.936791 39 H 9.373922 7.330101 9.424443 4.961405 8.060588 40 H 7.073563 6.440804 7.518544 2.702748 5.604249 41 H 3.371261 5.056076 4.098348 3.176404 4.531535 42 H 3.392062 7.725364 4.622342 6.934255 6.071686 43 H 2.137792 7.847880 3.938389 6.552723 4.573019 44 H 2.798014 5.163448 2.683092 3.642088 2.564055 45 H 4.096692 4.614386 3.792527 2.553047 3.056115 46 H 4.259934 7.311401 6.160073 2.614717 3.063811 47 H 4.433112 8.530625 6.745530 3.861261 2.517165 48 H 3.079325 7.764582 5.621797 3.716569 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726921 2.462430 0.000000 39 H 6.304290 4.964000 4.308053 0.000000 40 H 4.757453 4.302352 4.962821 2.477660 0.000000 41 H 8.185043 8.731390 9.990723 7.242121 5.376625 42 H 11.087235 12.184104 13.834460 11.493615 9.442176 43 H 9.715361 11.115014 13.068767 11.478058 9.187948 44 H 5.965132 7.011286 8.965120 8.253665 6.074908 45 H 4.771745 5.428786 7.244238 6.627710 4.575786 46 H 5.813794 6.860503 8.424264 6.308065 3.967224 47 H 5.432615 7.011648 8.900191 7.514951 5.116651 48 H 6.732037 8.111480 9.907128 8.017530 5.634203 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958045 4.510629 0.000000 45 H 4.539421 7.164355 6.068055 1.773115 0.000000 46 H 3.523767 6.454824 6.092445 4.758596 4.400916 47 H 4.916920 6.925442 6.014078 4.910573 4.845285 48 H 3.563208 5.188125 4.585723 4.419877 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431378452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887292214 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000008 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1358 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1506. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2390 71. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000324 -0.000002991 -0.000001856 2 9 -0.000000576 -0.000001599 -0.000000989 3 9 0.000002110 0.000002583 0.000001290 4 8 0.000000608 0.000000862 0.000000379 5 7 -0.000001997 0.000000563 0.000000877 6 7 -0.000002394 0.000001520 0.000001152 7 7 -0.000002677 0.000002226 0.000001794 8 7 0.000000371 -0.000000933 -0.000000586 9 7 0.000000174 0.000002036 0.000001303 10 6 -0.000002729 0.000002281 0.000001987 11 6 -0.000002549 0.000001030 0.000001192 12 6 -0.000001317 -0.000000309 0.000000017 13 6 0.000000083 -0.000000163 -0.000000129 14 6 0.000000743 -0.000001278 -0.000001001 15 6 0.000002274 -0.000001196 -0.000001124 16 6 0.000000473 -0.000001700 -0.000001026 17 6 -0.000000324 -0.000002572 -0.000001557 18 6 0.000000090 -0.000001309 -0.000000962 19 6 0.000000054 0.000001514 0.000000837 20 6 0.000000028 -0.000000629 -0.000000438 21 6 -0.000000701 -0.000001026 -0.000000545 22 6 -0.000000658 -0.000000342 -0.000000088 23 6 0.000000174 0.000000714 0.000000497 24 6 0.000000812 0.000001141 0.000000610 25 6 0.000000761 0.000000461 0.000000137 26 6 0.000000539 0.000000140 0.000000035 27 6 0.000001159 0.000001213 0.000000598 28 6 0.000001447 0.000001566 0.000000703 29 6 0.000001104 0.000000798 0.000000349 30 6 0.000000435 -0.000000272 -0.000000225 31 6 0.000000201 -0.000000546 -0.000000472 32 1 -0.000002988 0.000003078 0.000002442 33 1 -0.000002322 0.000000693 0.000000780 34 1 0.000000580 0.000000443 0.000000192 35 1 0.000000342 -0.000002028 -0.000001315 36 1 -0.000000705 -0.000003114 -0.000001869 37 1 -0.000001288 -0.000001858 -0.000000949 38 1 -0.000001225 -0.000000624 -0.000000185 39 1 0.000001396 0.000001991 0.000001019 40 1 0.000001348 0.000000739 0.000000259 41 1 0.000001463 0.000001810 0.000000921 42 1 0.000001355 0.000001079 0.000000465 43 1 0.000000146 -0.000000875 -0.000000571 44 1 -0.000001846 -0.000001083 -0.000000313 45 1 -0.000001706 -0.000000620 -0.000000139 46 1 0.000002724 -0.000000455 -0.000000739 47 1 0.000002734 -0.000001961 -0.000001696 48 1 0.000002598 -0.000000997 -0.000001062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003114 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 0.000000040 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= -1.73D-11 DEPred=-5.43D-12 R= 3.18D+00 Trust test= 3.18D+00 RLast= 4.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-2.26354651D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278079D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 -0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89459 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 -0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 -0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 -0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59040 0.00000 0.00000 -0.00000 -0.00000 2.59040 D16 0.54157 -0.00000 0.00000 -0.00000 -0.00000 0.54157 D17 1.48100 0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65841 0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70724 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94594 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06660 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09438 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86784 0.00000 0.00000 0.00000 0.00000 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 -0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00002 0.00002 2.85479 D74 -0.28467 0.00000 0.00000 0.00002 0.00002 -0.28466 D75 -0.29985 0.00000 0.00000 0.00002 0.00002 -0.29983 D76 2.84389 0.00000 0.00000 0.00002 0.00002 2.84391 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.063819D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995286 7.984990 6.707000 2 9 0 -2.013256 10.796959 2.824107 3 9 0 2.465000 9.474906 0.055336 4 8 0 1.049348 8.394185 4.508633 5 7 0 1.082633 11.161256 5.094714 6 7 0 2.109830 10.877145 5.921981 7 7 0 2.698301 12.493212 4.451689 8 7 0 -0.529510 7.361455 6.476907 9 7 0 3.814725 4.262544 11.911971 10 6 0 3.050886 11.702714 5.498307 11 6 0 1.451413 12.117200 4.223884 12 6 0 -0.144336 10.404385 5.144986 13 6 0 -0.083829 9.167763 4.205479 14 6 0 -1.387561 8.322387 4.373127 15 6 0 -1.376798 7.100108 3.447923 16 6 0 -1.519751 7.874608 5.800607 17 6 0 -2.201348 7.297032 8.062448 18 6 0 -0.888214 7.035640 7.764944 19 6 0 3.015740 4.734969 11.210634 20 6 0 0.111599 6.450097 8.664308 21 6 0 -0.089923 6.416674 10.052584 22 6 0 0.857131 5.851877 10.892020 23 6 0 2.034205 5.314807 10.349166 24 6 0 2.251430 5.349832 8.964345 25 6 0 1.294782 5.913945 8.134134 26 6 0 0.063572 9.644276 2.769432 27 6 0 1.204418 9.322825 2.034224 28 6 0 1.351655 9.799482 0.739530 29 6 0 0.395580 10.598719 0.128777 30 6 0 -0.747998 10.925733 0.851695 31 6 0 -0.893005 10.448037 2.145213 32 1 0 4.024831 11.739393 5.967472 33 1 0 0.788545 12.504019 3.463086 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957268 4.125859 36 1 0 -2.739493 7.104872 8.980148 37 1 0 -0.985607 6.851352 10.484963 38 1 0 0.697366 5.831377 11.965102 39 1 0 3.163189 4.933175 8.548632 40 1 0 1.454076 5.936148 7.061430 41 1 0 1.973102 8.705230 2.482054 42 1 0 0.544971 10.954413 -0.884951 43 1 0 -1.528244 11.547350 0.425291 44 1 0 -0.975342 11.056836 4.874954 45 1 0 -0.275452 10.079372 6.178278 46 1 0 -0.498782 6.482917 3.651680 47 1 0 -2.274109 6.495438 3.601928 48 1 0 -1.346565 7.413058 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893711 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621614 4.241521 4.796236 0.000000 5 N 5.414568 3.856539 5.490905 2.828653 0.000000 6 N 5.919715 5.157818 6.042345 3.047501 1.349156 7 N 7.604435 5.265460 5.337838 4.418632 2.190427 8 N 2.553779 5.229449 7.393938 2.726430 4.352924 9 N 9.344761 12.619556 13.021914 8.917801 10.076286 10 C 7.199904 5.798041 5.910357 3.991488 2.080886 11 C 6.558518 3.963123 5.038439 3.755473 1.344683 12 C 4.052317 3.005571 5.794576 2.422959 1.442509 13 C 4.016608 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744876 3.802753 5.648780 2.947190 5.025300 16 C 1.735205 4.200385 7.172679 2.922230 4.251204 17 C 1.714895 6.302784 9.520072 4.939673 5.875730 18 C 2.541705 6.310714 8.753977 4.025339 5.294816 19 C 8.183996 11.505319 12.133053 7.885010 9.079568 20 C 3.979910 7.584073 9.423500 4.682786 5.989986 21 C 4.700392 8.668159 10.762219 5.995321 6.961783 22 C 6.075004 9.888588 11.538859 6.873710 7.864420 23 C 6.759514 10.151967 11.111027 6.675652 7.918063 24 C 6.290286 9.249933 9.819994 5.528694 7.079038 25 C 4.972989 7.936203 8.905999 4.399555 6.067730 26 C 5.254929 2.375896 3.627928 2.357817 2.957473 27 C 6.423563 3.626350 2.351210 2.647475 3.572291 28 C 7.602563 4.082040 1.346480 4.033905 4.571042 29 C 7.848731 3.620304 2.356024 4.946770 5.044702 30 C 6.926967 2.346885 3.614200 4.797122 4.627082 31 C 5.594290 1.355584 4.073177 3.684670 3.620964 32 H 7.995279 6.872221 6.520300 4.708728 3.122896 33 H 6.727702 3.342520 4.857858 4.248755 2.133473 34 H 4.076002 4.769019 5.747059 0.978935 3.238995 35 H 2.859139 2.265272 6.244622 3.361279 4.105008 36 H 2.450967 7.214968 10.599814 6.001007 6.794077 37 H 4.426845 8.678283 11.294549 6.499069 7.204698 38 H 6.776530 10.749989 12.579441 7.892452 8.703923 39 H 7.115617 9.692767 9.656648 5.724378 7.419384 40 H 4.911232 7.321529 7.913919 3.566864 5.595328 41 H 6.561539 4.514795 2.592937 2.248798 3.694725 42 H 8.887553 4.508484 2.599922 5.991653 6.007350 43 H 7.369022 2.559813 4.514188 5.767159 5.363698 44 H 4.107652 2.313174 6.129206 3.365007 2.072307 45 H 3.473251 3.845173 6.735420 2.717106 2.046700 46 H 4.221816 4.646447 5.538022 2.604616 5.144907 47 H 3.518569 4.379056 6.626816 3.933538 5.938516 48 H 4.646174 3.474806 4.927619 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431042 6.391807 0.000000 9 N 9.085130 11.164501 7.616794 0.000000 10 C 1.321610 1.358165 5.711692 9.852648 0.000000 11 C 2.203357 1.322124 5.622924 11.242222 2.086688 12 C 2.430738 3.595059 3.343919 9.959340 3.466979 13 C 3.268104 4.342750 2.936113 9.932266 4.233654 14 C 4.599726 5.839197 2.466887 10.018996 5.691438 15 C 5.704694 6.833706 3.156096 10.326848 6.707641 16 C 4.712092 6.398675 1.304333 8.879888 5.969632 17 C 5.998755 8.002776 2.305024 7.760159 7.319209 18 C 5.209793 7.322967 1.376178 6.856057 6.514272 19 C 8.155787 10.294389 6.471121 1.163372 9.010072 20 C 5.577817 7.807459 2.454857 5.389419 6.800953 21 C 6.465029 8.721727 3.724422 4.831549 7.651689 22 C 7.178012 9.432661 4.867733 3.509079 8.254514 23 C 7.109521 9.314008 5.075017 2.592271 8.085161 24 C 6.310881 8.461184 4.238821 3.509214 7.280911 25 C 5.494659 7.669225 2.858274 4.832110 6.598586 26 C 3.955464 4.229447 4.394130 11.252564 4.539600 27 C 4.283729 4.257602 5.156638 11.401317 4.590554 28 C 5.347334 4.780142 6.511547 12.710147 5.399596 29 C 6.047924 5.251590 7.185710 13.808741 6.091085 30 C 5.820424 5.224358 6.662943 13.694751 6.051960 31 C 4.844081 4.732869 5.331292 12.482491 5.326512 32 H 2.100660 2.150703 6.337814 9.554291 1.081679 33 H 3.230893 2.150493 6.104616 12.184552 3.146808 34 H 3.245664 4.995452 1.870688 8.083820 4.361169 35 H 5.084543 6.084251 3.317759 10.924785 6.118691 36 H 6.862824 8.894422 3.349041 7.722188 8.172629 37 H 6.827119 9.044455 4.066048 5.637504 8.043366 38 H 7.998384 10.238904 5.828092 3.490270 9.046054 39 H 6.583285 8.611342 4.881047 3.490887 7.425885 40 H 5.112906 7.166165 2.511530 5.648129 6.184371 41 H 4.070504 4.330610 4.901800 10.585479 4.386834 42 H 6.984917 5.956883 8.262009 14.806539 6.898227 43 H 6.625583 5.913563 7.425715 14.613676 6.835793 44 H 3.262949 3.967112 4.052266 10.891591 4.125074 45 H 2.528182 4.201303 2.746050 9.134564 3.763261 46 H 5.591812 6.854560 2.958830 9.579603 6.576964 47 H 6.618226 7.837106 3.472623 10.541182 7.685542 48 H 6.028582 6.809860 4.157304 11.270449 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325130 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811377 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953197 2.505704 1.501892 2.481009 17 C 7.163188 4.732708 4.781185 3.914677 4.691748 18 C 6.620817 4.331972 4.226438 3.661897 4.345059 19 C 10.283926 8.883718 8.850378 8.888765 9.227565 20 C 7.323150 5.299766 5.225424 4.916014 5.463379 21 C 8.297316 6.323710 6.461978 6.129587 6.763481 22 C 9.169050 7.399774 7.522655 7.323799 7.871664 23 C 9.172310 7.598245 7.554881 7.514457 7.902493 24 C 8.301161 6.773161 6.532751 6.569446 6.830697 25 C 7.334505 5.583020 5.284149 5.209677 5.523123 26 C 3.186987 2.502848 1.520204 2.534761 3.001301 27 C 3.558672 3.558898 2.529422 3.631763 3.688047 28 C 4.185987 4.691689 3.804271 4.784155 4.697495 29 C 4.493381 5.048924 4.347065 5.135737 5.137931 30 C 4.198649 4.366756 3.844404 4.425713 4.665961 31 C 3.550109 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596352 7.553058 33 H 1.080664 2.847370 3.527434 4.801006 5.821614 34 H 4.367838 2.664206 1.921353 2.471337 3.047986 35 H 4.861885 2.744815 2.170122 1.093028 2.158158 36 H 8.081409 5.685955 5.839994 4.953252 5.697584 37 H 8.536354 6.468936 6.753583 6.299211 7.052293 38 H 10.000331 8.254383 8.482540 8.257732 8.857436 39 H 8.558262 7.242836 6.880250 7.044922 7.164099 40 H 6.801256 5.117892 4.578749 4.582141 4.735618 41 H 3.866222 3.802878 2.723067 3.875149 3.838118 42 H 5.317320 6.094080 5.431388 6.189477 6.109227 43 H 4.861316 5.049465 4.694528 5.099568 5.379331 44 H 2.727160 1.090495 2.193534 2.810511 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989643 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768925 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850540 6.217349 5.715419 10.201494 6.704823 27 C 4.868683 7.214054 6.515480 10.418053 7.307862 28 C 6.128997 8.515351 7.874787 11.750000 8.692423 29 C 6.577152 8.977100 8.523774 12.808449 9.494578 30 C 5.864869 8.202113 7.933820 12.641159 9.044730 31 C 4.514116 6.830392 6.574637 11.406107 7.713063 32 H 6.760680 7.930246 7.035212 8.807438 7.110764 33 H 5.676590 7.563485 7.156862 11.195670 8.010052 34 H 2.411574 4.130465 3.107318 7.020440 3.705660 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611673 2.942314 37 H 4.824475 2.746859 2.727994 4.584370 2.163250 38 H 6.862318 5.077538 4.648186 2.673236 3.408985 39 H 6.175241 5.882385 4.631241 2.673440 3.409786 40 H 3.767088 4.026931 2.681443 4.593204 2.153046 41 H 4.889043 7.109842 6.235671 9.645631 6.838939 42 H 7.644930 10.048614 9.603722 13.823507 10.567167 43 H 6.510233 8.766096 8.639195 13.541786 9.826112 44 H 3.358540 5.079305 4.952742 9.799775 6.063225 45 H 2.559667 3.873058 3.486730 8.044824 4.416083 46 H 2.756278 4.797540 4.168465 8.517334 5.049760 47 H 2.702841 4.532558 4.420772 9.432612 5.596548 48 H 3.435153 5.726779 5.396695 10.188785 6.502495 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967764 8.999358 8.948746 7.848944 6.649155 27 C 8.626421 9.519908 9.267741 8.056519 6.988386 28 C 10.012717 10.904182 10.626536 9.394496 8.353490 29 C 10.779943 11.772550 11.621582 10.443288 9.318874 30 C 10.267474 11.363475 11.376515 10.290885 9.073306 31 C 8.911977 10.034654 10.110561 9.076327 7.823782 32 H 7.870875 8.303513 8.027274 7.276860 6.788478 33 H 9.013820 9.972198 10.032673 9.142552 8.093456 34 H 5.029120 5.919990 5.767524 4.660860 3.470302 35 H 6.798029 8.064152 8.383623 7.524474 6.151315 36 H 2.940061 4.261567 5.278895 5.290532 4.290620 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413705 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173523 8.950673 8.566805 7.304537 6.340142 42 H 11.858492 12.838627 12.658133 11.460015 10.359170 43 H 11.003517 12.152401 12.248222 11.207614 9.956455 44 H 7.008775 8.164229 8.485002 7.726906 6.498080 45 H 5.334793 6.432248 6.740318 6.042834 4.862282 46 H 6.414290 7.393188 7.255124 6.088675 4.861378 47 H 6.810861 7.960167 8.092013 7.109742 5.797931 48 H 7.817833 8.910152 8.888501 7.764009 6.487893 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505320 5.409711 6.183890 6.968713 7.043657 33 H 3.030655 3.512063 3.879352 3.860338 3.416330 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062527 4.102169 36 H 7.271776 8.289729 9.586771 10.019103 9.199824 37 H 8.272280 9.073003 10.446422 11.099597 10.462165 38 H 9.974980 10.538959 11.924236 12.763903 12.310538 39 H 8.074729 8.095884 9.377882 10.519126 10.509566 40 H 5.839945 6.066689 7.409605 8.421500 8.264738 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978429 4.908929 4.961401 4.031809 45 H 3.453184 4.464927 5.683819 6.108722 5.414066 46 H 3.329984 3.685395 4.785847 5.490953 5.257436 47 H 4.009112 4.748891 5.679453 6.002244 5.433259 48 H 2.665062 3.207687 3.966853 4.283288 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361004 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989116 4.939224 0.000000 35 H 2.822377 7.099864 4.712157 3.477652 0.000000 36 H 7.829597 8.735621 8.487391 5.170400 5.219458 37 H 9.082739 8.330976 9.187329 5.557964 6.815588 38 H 10.966906 9.052527 10.808179 6.942234 8.936793 39 H 9.373909 7.330035 9.424404 4.961391 8.060585 40 H 7.073550 6.440743 7.518506 2.702727 5.604246 41 H 3.371261 5.056073 4.098340 3.176402 4.531535 42 H 3.392062 7.725368 4.622340 6.934254 6.071689 43 H 2.137792 7.847885 3.938392 6.552724 4.573022 44 H 2.798017 5.163449 2.683096 3.642086 2.564057 45 H 4.096693 4.614385 3.792529 2.553044 3.056114 46 H 4.259932 7.311395 6.160068 2.614721 3.063811 47 H 4.433114 8.530621 6.745529 3.861263 2.517166 48 H 3.079325 7.764581 5.621795 3.716572 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324836 0.000000 38 H 4.726917 2.462429 0.000000 39 H 6.304295 4.963999 4.308053 0.000000 40 H 4.757459 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731402 9.990733 7.242105 5.376606 42 H 11.087237 12.184117 13.834470 11.493600 9.442161 43 H 9.715365 11.115029 13.068777 11.478046 9.187936 44 H 5.965137 7.011306 8.965131 8.253640 6.074883 45 H 4.771752 5.428809 7.244250 6.627682 4.575754 46 H 5.813792 6.860503 8.424266 6.308080 3.967241 47 H 5.432608 7.011639 8.900186 7.514969 5.116671 48 H 6.732034 8.111480 9.907130 8.017541 5.634214 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510633 0.000000 45 H 4.539420 7.164356 6.068057 1.773115 0.000000 46 H 3.523764 6.454821 6.092443 4.758597 4.400916 47 H 4.916919 6.925442 6.014080 4.910575 4.845285 48 H 3.563210 5.188125 4.585722 4.419879 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432715800 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888629567 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000006 -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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1866. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2378 2204. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 386. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2194 1111. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000088 -0.000003058 -0.000001900 2 9 -0.000000493 -0.000001647 -0.000000885 3 9 0.000002086 0.000002598 0.000001296 4 8 0.000000618 0.000000640 0.000000334 5 7 -0.000002060 0.000000706 0.000000736 6 7 -0.000002195 0.000001399 0.000001374 7 7 -0.000002939 0.000002085 0.000001940 8 7 0.000000507 -0.000000836 -0.000000666 9 7 0.000000111 0.000002073 0.000001235 10 6 -0.000002724 0.000002384 0.000001817 11 6 -0.000002275 0.000001258 0.000001052 12 6 -0.000001533 -0.000000402 0.000000027 13 6 0.000000206 -0.000000211 -0.000000130 14 6 0.000000749 -0.000001364 -0.000000917 15 6 0.000002333 -0.000001141 -0.000001126 16 6 0.000000279 -0.000001539 -0.000001174 17 6 -0.000000440 -0.000002490 -0.000001504 18 6 -0.000000038 -0.000001413 -0.000000837 19 6 0.000000245 0.000001395 0.000001023 20 6 0.000000058 -0.000000684 -0.000000348 21 6 -0.000000691 -0.000000983 -0.000000515 22 6 -0.000000675 -0.000000306 -0.000000097 23 6 0.000000016 0.000000792 0.000000421 24 6 0.000000825 0.000001132 0.000000526 25 6 0.000000803 0.000000408 0.000000134 26 6 0.000000432 0.000000181 0.000000021 27 6 0.000001188 0.000001252 0.000000554 28 6 0.000001511 0.000001505 0.000000739 29 6 0.000001096 0.000000829 0.000000324 30 6 0.000000451 -0.000000261 -0.000000275 31 6 0.000000150 -0.000000616 -0.000000339 32 1 -0.000003057 0.000003073 0.000002456 33 1 -0.000002326 0.000000646 0.000000820 34 1 0.000000533 0.000000461 0.000000211 35 1 0.000000358 -0.000001995 -0.000001344 36 1 -0.000000664 -0.000003137 -0.000001859 37 1 -0.000001281 -0.000001816 -0.000000958 38 1 -0.000001207 -0.000000602 -0.000000179 39 1 0.000001391 0.000001945 0.000001015 40 1 0.000001328 0.000000714 0.000000212 41 1 0.000001449 0.000001829 0.000000905 42 1 0.000001356 0.000001084 0.000000454 43 1 0.000000138 -0.000000872 -0.000000580 44 1 -0.000001847 -0.000000987 -0.000000398 45 1 -0.000001735 -0.000000610 -0.000000078 46 1 0.000002712 -0.000000456 -0.000000743 47 1 0.000002733 -0.000001961 -0.000001702 48 1 0.000002602 -0.000000999 -0.000001072 ------------------------------------------------------------------- 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 0.000000185 RMS 0.000000044 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= 6.50D-11 DEPred=-5.06D-12 R=-1.28D+01 Trust test=-1.28D+01 RLast= 4.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-3.61804010D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278072D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 -0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09594 -0.00000 0.00000 -0.00001 -0.00001 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59041 D16 0.54157 0.00000 0.00000 0.00000 0.00000 0.54158 D17 1.48099 -0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94594 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06660 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09438 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11688 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00608 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07742 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00003 -0.00003 2.85476 D74 -0.28466 -0.00000 0.00000 -0.00003 -0.00003 -0.28468 D75 -0.29983 -0.00000 0.00000 -0.00003 -0.00003 -0.29986 D76 2.84391 -0.00000 0.00000 -0.00003 -0.00003 2.84388 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 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 0.000022 0.000004 NO Predicted change in Energy=-1.041903D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995281 7.984997 6.707001 2 9 0 -2.013257 10.796950 2.824105 3 9 0 2.465010 9.474915 0.055343 4 8 0 1.049351 8.394187 4.508637 5 7 0 1.082624 11.161263 5.094713 6 7 0 2.109823 10.877157 5.921979 7 7 0 2.698282 12.493234 4.451694 8 7 0 -0.529508 7.361452 6.476906 9 7 0 3.814718 4.262523 11.911965 10 6 0 3.050873 11.702736 5.498308 11 6 0 1.451397 12.117213 4.223887 12 6 0 -0.144341 10.404385 5.144985 13 6 0 -0.083827 9.167761 4.205479 14 6 0 -1.387557 8.322382 4.373125 15 6 0 -1.376788 7.100102 3.447924 16 6 0 -1.519748 7.874607 5.800606 17 6 0 -2.201343 7.297041 8.062451 18 6 0 -0.888211 7.035642 7.764945 19 6 0 3.015735 4.734951 11.210629 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089905 6.416705 10.052586 22 6 0 0.857147 5.851903 10.892021 23 6 0 2.034202 5.314796 10.349162 24 6 0 2.251410 5.349788 8.964338 25 6 0 1.294764 5.913907 8.134128 26 6 0 0.063576 9.644275 2.769433 27 6 0 1.204425 9.322829 2.034227 28 6 0 1.351662 9.799486 0.739534 29 6 0 0.395585 10.598720 0.128778 30 6 0 -0.747996 10.925728 0.851695 31 6 0 -0.893003 10.448031 2.145213 32 1 0 4.024818 11.739420 5.967474 33 1 0 0.788526 12.504029 3.463090 34 1 0 0.848974 7.941035 5.352921 35 1 0 -2.242247 8.957261 4.125854 36 1 0 -2.739486 7.104884 8.980152 37 1 0 -0.985573 6.851413 10.484968 38 1 0 0.697396 5.831429 11.965106 39 1 0 3.163155 4.933102 8.548621 40 1 0 1.454045 5.936086 7.061421 41 1 0 1.973110 8.705238 2.482059 42 1 0 0.544977 10.954414 -0.884948 43 1 0 -1.528244 11.547342 0.425288 44 1 0 -0.975348 11.056833 4.874948 45 1 0 -0.275459 10.079374 6.178277 46 1 0 -0.498772 6.482913 3.651685 47 1 0 -2.274098 6.495431 3.601926 48 1 0 -1.346551 7.413051 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893704 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621611 4.241520 4.796238 0.000000 5 N 5.414558 3.856535 5.490903 2.828657 0.000000 6 N 5.919707 5.157814 6.042339 3.047503 1.349156 7 N 7.604424 5.265456 5.337843 4.418642 2.190427 8 N 2.553779 5.229447 7.393939 2.726430 4.352928 9 N 9.344760 12.619558 13.021914 8.917800 10.076303 10 C 7.199895 5.798037 5.910355 3.991495 2.080886 11 C 6.558506 3.963119 5.038443 3.755483 1.344683 12 C 4.052307 3.005568 5.794574 2.422961 1.442510 13 C 4.016604 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900327 2.441730 3.831674 15 C 3.744883 3.802752 5.648784 2.947188 5.025300 16 C 1.735204 4.200381 7.172680 2.922229 4.251204 17 C 1.714895 6.302778 9.520072 4.939670 5.875722 18 C 2.541704 6.310710 8.753977 4.025336 5.294816 19 C 8.183995 11.505320 12.133053 7.885009 9.079583 20 C 3.979910 7.584071 9.423500 4.682784 5.989991 21 C 4.700392 8.668147 10.762208 5.995307 6.961764 22 C 6.075005 9.888579 11.538849 6.873699 7.864408 23 C 6.759512 10.151967 11.111027 6.675651 7.918075 24 C 6.290283 9.249942 9.820005 5.528705 7.079074 25 C 4.972986 7.936212 8.906011 4.399568 6.067766 26 C 5.254926 2.375896 3.627928 2.357818 2.957472 27 C 6.423561 3.626350 2.351210 2.647476 3.572289 28 C 7.602562 4.082040 1.346480 4.033906 4.571039 29 C 7.848728 3.620304 2.356024 4.946771 5.044699 30 C 6.926962 2.346885 3.614200 4.797123 4.627078 31 C 5.594285 1.355584 4.073177 3.684670 3.620960 32 H 7.995272 6.872217 6.520297 4.708736 3.122896 33 H 6.727689 3.342515 4.857867 4.248764 2.133473 34 H 4.075998 4.769018 5.747060 0.978935 3.239001 35 H 2.859139 2.265269 6.244622 3.361279 4.105007 36 H 2.450968 7.214962 10.599814 6.001003 6.794069 37 H 4.426847 8.678262 11.294529 6.499046 7.204657 38 H 6.776532 10.749975 12.579425 7.892435 8.703897 39 H 7.115614 9.692783 9.656669 5.724399 7.419439 40 H 4.911227 7.321546 7.913944 3.566895 5.595388 41 H 6.561539 4.514795 2.592937 2.248800 3.694724 42 H 8.887551 4.508484 2.599922 5.991654 6.007346 43 H 7.369017 2.559814 4.514188 5.767159 5.363694 44 H 4.107641 2.313170 6.129203 3.365008 2.072306 45 H 3.473240 3.845170 6.735419 2.717108 2.046701 46 H 4.221821 4.646447 5.538029 2.604615 5.144910 47 H 3.518580 4.379053 6.626819 3.933537 5.938517 48 H 4.646180 3.474806 4.927620 3.338423 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431049 6.391815 0.000000 9 N 9.085152 11.164528 7.616793 0.000000 10 C 1.321610 1.358164 5.711701 9.852676 0.000000 11 C 2.203357 1.322123 5.622930 11.242242 2.086688 12 C 2.430738 3.595059 3.343921 9.959350 3.466979 13 C 3.268104 4.342754 2.936114 9.932268 4.233656 14 C 4.599728 5.839200 2.466886 10.018994 5.691440 15 C 5.704695 6.833711 3.156092 10.326838 6.707644 16 C 4.712094 6.398676 1.304333 8.879887 5.969634 17 C 5.998750 8.002769 2.305024 7.760158 7.319204 18 C 5.209796 7.322969 1.376178 6.856056 6.514276 19 C 8.155807 10.294413 6.471120 1.163372 9.010098 20 C 5.577825 7.807468 2.454856 5.389419 6.800964 21 C 6.465010 8.721708 3.724418 4.831549 7.651670 22 C 7.178000 9.432649 4.867730 3.509080 8.254502 23 C 7.109538 9.314028 5.075016 2.592271 8.085183 24 C 6.310927 8.461233 4.238823 3.509214 7.280964 25 C 5.494704 7.669272 2.858276 4.832110 6.598636 26 C 3.955461 4.229450 4.394130 11.252565 4.539600 27 C 4.283725 4.257607 5.156638 11.401317 4.590554 28 C 5.347328 4.780145 6.511547 12.710146 5.399594 29 C 6.047918 5.251589 7.185709 13.808742 6.091080 30 C 5.820418 5.224356 6.662942 13.694752 6.051955 31 C 4.844077 4.732868 5.331291 12.482492 5.326509 32 H 2.100660 2.150703 6.337823 9.554324 1.081679 33 H 3.230893 2.150493 6.104620 12.184570 3.146808 34 H 3.245671 4.995464 1.870687 8.083820 4.361180 35 H 5.084544 6.084251 3.317759 10.924785 6.118692 36 H 6.862818 8.894412 3.349041 7.722185 8.172621 37 H 6.827075 9.044408 4.066042 5.637505 8.043320 38 H 7.998357 10.238875 5.828088 3.490270 9.046025 39 H 6.583354 8.611418 4.881050 3.490887 7.425965 40 H 5.112979 7.166240 2.511535 5.648129 6.184451 41 H 4.070501 4.330618 4.901801 10.585479 4.386836 42 H 6.984910 5.956881 8.262009 14.806539 6.898222 43 H 6.625578 5.913558 7.425714 14.613678 6.835788 44 H 3.262949 3.967109 4.052268 10.891602 4.125073 45 H 2.528184 4.201303 2.746055 9.134576 3.763262 46 H 5.591814 6.854569 2.958825 9.579590 6.576971 47 H 6.618227 7.837111 3.472621 10.541172 7.685545 48 H 6.028580 6.809863 4.157300 11.270438 6.879825 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325134 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953195 2.505703 1.501892 2.481009 17 C 7.163179 4.732700 4.781182 3.914677 4.691752 18 C 6.620817 4.331970 4.226436 3.661897 4.345058 19 C 10.283945 8.883727 8.850379 8.888763 9.227556 20 C 7.323156 5.299769 5.225424 4.916013 5.463375 21 C 8.297297 6.323694 6.461966 6.129583 6.763480 22 C 9.169038 7.399763 7.522645 7.323795 7.871661 23 C 9.172325 7.598252 7.554881 7.514455 7.902485 24 C 8.301201 6.773185 6.532763 6.569447 6.830684 25 C 7.334544 5.583046 5.284162 5.209678 5.523112 26 C 3.186990 2.502847 1.520204 2.534761 3.001301 27 C 3.558678 3.558897 2.529422 3.631764 3.688050 28 C 4.185991 4.691687 3.804271 4.784156 4.697498 29 C 4.493381 5.048922 4.347064 5.135737 5.137933 30 C 4.198647 4.366754 3.844404 4.425712 4.665962 31 C 3.550108 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596355 7.553062 33 H 1.080664 2.847369 3.527438 4.801007 5.821618 34 H 4.367848 2.664209 1.921353 2.471336 3.047983 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081399 5.685947 5.839991 4.953253 5.697589 37 H 8.536311 6.468903 6.753562 6.299204 7.052297 38 H 10.000304 8.254363 8.482525 8.257727 8.857436 39 H 8.558324 7.242873 6.880270 7.044925 7.164083 40 H 6.801319 5.117936 4.578775 4.582144 4.735600 41 H 3.866229 3.802878 2.723067 3.875151 3.838120 42 H 5.317320 6.094078 5.431388 6.189476 6.109229 43 H 4.861312 5.049463 4.694528 5.099566 5.379331 44 H 2.727156 1.090495 2.193534 2.810509 4.225313 45 H 3.309753 1.091109 2.181672 2.753608 4.188534 46 H 5.989650 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032128 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451131 2.424764 25 C 4.148633 3.760448 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201495 6.704822 27 C 4.868683 7.214053 6.515480 10.418053 7.307861 28 C 6.128997 8.515350 7.874787 11.750000 8.692423 29 C 6.577151 8.977097 8.523772 12.808450 9.494577 30 C 5.864867 8.202109 7.933817 12.641160 9.044729 31 C 4.514114 6.830388 6.574634 11.406108 7.713062 32 H 6.760683 7.930242 7.035217 8.807469 7.110776 33 H 5.676588 7.563475 7.156860 11.195686 8.010056 34 H 2.411572 4.130462 3.107315 7.020439 3.705658 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942312 37 H 4.824471 2.746866 2.727993 4.584371 2.163249 38 H 6.862315 5.077542 4.648186 2.673236 3.408985 39 H 6.175243 5.882381 4.631241 2.673440 3.409785 40 H 3.767090 4.026924 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645630 6.838939 42 H 7.644929 10.048612 9.603721 13.823508 10.567166 43 H 6.510230 8.766092 8.639192 13.541787 9.826111 44 H 3.358537 5.079298 4.952741 9.799785 6.063228 45 H 2.559666 3.873050 3.486730 8.044835 4.416087 46 H 2.756277 4.797542 4.168462 8.517321 5.049754 47 H 2.702844 4.532566 4.420773 9.432603 5.596546 48 H 3.435154 5.726783 5.396694 10.188775 6.502490 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967753 8.999348 8.948746 7.848954 6.649167 27 C 8.626409 9.519897 9.267741 8.056530 6.988398 28 C 10.012705 10.904171 10.626536 9.394507 8.353502 29 C 10.779931 11.772540 11.621582 10.443299 9.318885 30 C 10.267462 11.363465 11.376515 10.290895 9.073316 31 C 8.911965 10.034644 10.110560 9.076337 7.823792 32 H 7.870856 8.303503 8.027300 7.276920 6.788533 33 H 9.013801 9.972186 10.032685 9.142588 8.093490 34 H 5.029108 5.919980 5.767523 4.660871 3.470315 35 H 6.798026 8.064150 8.383623 7.524477 6.151318 36 H 2.940066 4.261570 5.278892 5.290526 4.290614 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159207 1.085231 2.150504 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173512 8.950662 8.566805 7.304549 6.340155 42 H 11.858480 12.838617 12.658133 11.460026 10.359181 43 H 11.003505 12.152391 12.248222 11.207624 9.956464 44 H 7.008761 8.164220 8.485010 7.726929 6.498104 45 H 5.334777 6.432238 6.740328 6.042862 4.862311 46 H 6.414288 7.393183 7.255112 6.088658 4.861361 47 H 6.810868 7.960171 8.092005 7.109725 5.797914 48 H 7.817831 8.910148 8.888492 7.763997 6.487882 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505319 5.409710 6.183887 6.968708 7.043652 33 H 3.030661 3.512072 3.879359 3.860342 3.416331 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062525 4.102167 36 H 7.271774 8.289728 9.586770 10.019101 9.199821 37 H 8.272259 9.072983 10.446401 11.099575 10.462143 38 H 9.974965 10.538943 11.924220 12.763887 12.310522 39 H 8.074748 8.095904 9.377902 10.519146 10.509584 40 H 5.839968 6.066714 7.409629 8.421522 8.264757 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978426 4.908925 4.961397 4.031805 45 H 3.453183 4.464927 5.683818 6.108720 5.414064 46 H 3.329987 3.685400 4.785853 5.490957 5.257439 47 H 4.009112 4.748893 5.679455 6.002245 5.433258 48 H 2.665061 3.207688 3.966854 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.361001 0.000000 33 H 2.965041 4.162949 0.000000 34 H 4.428195 4.989127 4.939233 0.000000 35 H 2.822374 7.099865 4.712155 3.477652 0.000000 36 H 7.829593 8.735614 8.487379 5.170397 5.219459 37 H 9.082717 8.330929 9.187288 5.557944 6.815582 38 H 10.966891 9.052496 10.808153 6.942219 8.936790 39 H 9.373927 7.330127 9.424459 4.961410 8.060589 40 H 7.073570 6.440829 7.518562 2.702758 5.604251 41 H 3.371261 5.056074 4.098350 3.176404 4.531536 42 H 3.392062 7.725362 4.622344 6.934255 6.071687 43 H 2.137792 7.847879 3.938389 6.552723 4.573020 44 H 2.798013 5.163448 2.683090 3.642088 2.564055 45 H 4.096692 4.614387 3.792526 2.553048 3.056115 46 H 4.259934 7.311402 6.160076 2.614717 3.063811 47 H 4.433112 8.530626 6.745531 3.861261 2.517165 48 H 3.079325 7.764582 5.621799 3.716568 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324851 0.000000 38 H 4.726923 2.462430 0.000000 39 H 6.304287 4.964000 4.308053 0.000000 40 H 4.757449 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731382 9.990716 7.242127 5.376634 42 H 11.087235 12.184096 13.834454 11.493620 9.442183 43 H 9.715361 11.115008 13.068762 11.478063 9.187954 44 H 5.965130 7.011275 8.965113 8.253676 6.074921 45 H 4.771742 5.428773 7.244230 6.627723 4.575801 46 H 5.813795 6.860504 8.424264 6.308059 3.967217 47 H 5.432618 7.011654 8.900195 7.514944 5.116642 48 H 6.732039 8.111480 9.907128 8.017525 5.634198 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958044 4.510628 0.000000 45 H 4.539421 7.164354 6.068054 1.773115 0.000000 46 H 3.523769 6.454826 6.092445 4.758596 4.400917 47 H 4.916922 6.925442 6.014078 4.910572 4.845286 48 H 3.563210 5.188127 4.585723 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431316448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887230198 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000012 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 706. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1470. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3335 928. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000330 -0.000002977 -0.000001847 2 9 -0.000000528 -0.000001610 -0.000001010 3 9 0.000002142 0.000002571 0.000001270 4 8 0.000000626 0.000000858 0.000000417 5 7 -0.000002039 0.000000695 0.000000825 6 7 -0.000002308 0.000001460 0.000001238 7 7 -0.000002758 0.000002206 0.000001744 8 7 0.000000367 -0.000000918 -0.000000632 9 7 0.000000210 0.000002013 0.000001335 10 6 -0.000002753 0.000002276 0.000002010 11 6 -0.000002522 0.000001014 0.000001154 12 6 -0.000001333 -0.000000316 -0.000000018 13 6 0.000000036 -0.000000166 -0.000000148 14 6 0.000000782 -0.000001248 -0.000000996 15 6 0.000002260 -0.000001209 -0.000001130 16 6 0.000000454 -0.000001730 -0.000001024 17 6 -0.000000276 -0.000002580 -0.000001606 18 6 0.000000077 -0.000001338 -0.000000850 19 6 -0.000000107 0.000001611 0.000000697 20 6 0.000000012 -0.000000596 -0.000000508 21 6 -0.000000658 -0.000001069 -0.000000506 22 6 -0.000000579 -0.000000377 -0.000000127 23 6 0.000000212 0.000000696 0.000000530 24 6 0.000000797 0.000001138 0.000000728 25 6 0.000000787 0.000000461 0.000000167 26 6 0.000000578 0.000000127 -0.000000015 27 6 0.000001135 0.000001207 0.000000629 28 6 0.000001412 0.000001568 0.000000737 29 6 0.000001138 0.000000794 0.000000314 30 6 0.000000410 -0.000000266 -0.000000196 31 6 0.000000152 -0.000000545 -0.000000426 32 1 -0.000002979 0.000003071 0.000002450 33 1 -0.000002297 0.000000693 0.000000814 34 1 0.000000581 0.000000454 0.000000167 35 1 0.000000351 -0.000002023 -0.000001315 36 1 -0.000000728 -0.000003108 -0.000001861 37 1 -0.000001309 -0.000001871 -0.000000943 38 1 -0.000001238 -0.000000632 -0.000000216 39 1 0.000001386 0.000002017 0.000001015 40 1 0.000001359 0.000000746 0.000000252 41 1 0.000001454 0.000001818 0.000000912 42 1 0.000001355 0.000001083 0.000000459 43 1 0.000000141 -0.000000869 -0.000000574 44 1 -0.000001845 -0.000001087 -0.000000285 45 1 -0.000001689 -0.000000634 -0.000000139 46 1 0.000002726 -0.000000449 -0.000000738 47 1 0.000002739 -0.000001959 -0.000001694 48 1 0.000002598 -0.000000998 -0.000001058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003108 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 0.000000251 RMS 0.000000053 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= 1.36D-12 DEPred=-1.04D-11 R=-1.31D-01 Trust test=-1.31D-01 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-5.65851303D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278082D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 -0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 -0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 -0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00001 0.00001 -3.05397 D13 0.09593 0.00000 0.00000 0.00001 0.00001 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00001 -0.00001 2.59040 D16 0.54158 -0.00000 0.00000 -0.00001 -0.00001 0.54157 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70725 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94594 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11688 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00608 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07742 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85476 0.00000 0.00000 0.00003 0.00003 2.85480 D74 -0.28468 0.00000 0.00000 0.00003 0.00003 -0.28465 D75 -0.29986 0.00000 0.00000 0.00004 0.00004 -0.29982 D76 2.84388 0.00000 0.00000 0.00004 0.00004 2.84392 D77 3.13309 -0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02811 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.745354D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995287 7.984988 6.706999 2 9 0 -2.013255 10.796962 2.824109 3 9 0 2.464997 9.474902 0.055334 4 8 0 1.049348 8.394184 4.508633 5 7 0 1.082635 11.161255 5.094713 6 7 0 2.109833 10.877143 5.921980 7 7 0 2.698306 12.493207 4.451686 8 7 0 -0.529510 7.361457 6.476907 9 7 0 3.814725 4.262549 11.911973 10 6 0 3.050890 11.702710 5.498305 11 6 0 1.451417 12.117197 4.223882 12 6 0 -0.144334 10.404385 5.144987 13 6 0 -0.083829 9.167763 4.205479 14 6 0 -1.387562 8.322388 4.373127 15 6 0 -1.376800 7.100110 3.447923 16 6 0 -1.519751 7.874609 5.800607 17 6 0 -2.201349 7.297030 8.062448 18 6 0 -0.888215 7.035639 7.764944 19 6 0 3.015741 4.734972 11.210636 20 6 0 0.111598 6.450097 8.664309 21 6 0 -0.089929 6.416664 10.052583 22 6 0 0.857125 5.851868 10.892019 23 6 0 2.034205 5.314810 10.349167 24 6 0 2.251436 5.349845 8.964348 25 6 0 1.294787 5.913956 8.134136 26 6 0 0.063572 9.644276 2.769432 27 6 0 1.204416 9.322824 2.034222 28 6 0 1.351652 9.799480 0.739529 29 6 0 0.395578 10.598719 0.128776 30 6 0 -0.747998 10.925734 0.851696 31 6 0 -0.893005 10.448038 2.145214 32 1 0 4.024836 11.739387 5.967469 33 1 0 0.788549 12.504016 3.463085 34 1 0 0.848972 7.941035 5.352918 35 1 0 -2.242250 8.957271 4.125860 36 1 0 -2.739495 7.104869 8.980146 37 1 0 -0.985617 6.851332 10.484962 38 1 0 0.697356 5.831360 11.965101 39 1 0 3.163200 4.933196 8.548635 40 1 0 1.454086 5.936167 7.061433 41 1 0 1.973099 8.705228 2.482052 42 1 0 0.544969 10.954412 -0.884951 43 1 0 -1.528244 11.547353 0.425292 44 1 0 -0.975339 11.056837 4.874956 45 1 0 -0.275449 10.079371 6.178279 46 1 0 -0.498785 6.482918 3.651679 47 1 0 -2.274111 6.495441 3.601929 48 1 0 -1.346569 7.413060 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893712 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621615 4.241520 4.796236 0.000000 5 N 5.414572 3.856539 5.490907 2.828653 0.000000 6 N 5.919718 5.157818 6.042347 3.047501 1.349156 7 N 7.604438 5.265459 5.337838 4.418630 2.190427 8 N 2.553779 5.229448 7.393939 2.726431 4.352923 9 N 9.344762 12.619556 13.021916 8.917801 10.076283 10 C 7.199907 5.798040 5.910358 3.991487 2.080886 11 C 6.558521 3.963122 5.038439 3.755472 1.344683 12 C 4.052320 3.005570 5.794576 2.422959 1.442509 13 C 4.016609 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900325 2.441730 3.831674 15 C 3.744874 3.802754 5.648779 2.947190 5.025300 16 C 1.735205 4.200385 7.172679 2.922230 4.251205 17 C 1.714895 6.302785 9.520072 4.939674 5.875732 18 C 2.541705 6.310715 8.753978 4.025340 5.294817 19 C 8.183996 11.505318 12.133055 7.885010 9.079565 20 C 3.979910 7.584073 9.423501 4.682787 5.989986 21 C 4.700391 8.668162 10.762224 5.995326 6.961790 22 C 6.075004 9.888590 11.538864 6.873714 7.864426 23 C 6.759514 10.151967 11.111029 6.675653 7.918061 24 C 6.290286 9.249930 9.819992 5.528690 7.079029 25 C 4.972990 7.936200 8.905996 4.399551 6.067721 26 C 5.254930 2.375896 3.627928 2.357817 2.957473 27 C 6.423563 3.626350 2.351210 2.647475 3.572291 28 C 7.602563 4.082039 1.346480 4.033905 4.571043 29 C 7.848731 3.620304 2.356024 4.946770 5.044703 30 C 6.926967 2.346885 3.614200 4.797122 4.627082 31 C 5.594291 1.355584 4.073177 3.684670 3.620964 32 H 7.995282 6.872220 6.520302 4.708727 3.122896 33 H 6.727705 3.342519 4.857857 4.248753 2.133473 34 H 4.076003 4.769019 5.747059 0.978935 3.238994 35 H 2.859139 2.265273 6.244622 3.361279 4.105007 36 H 2.450966 7.214968 10.599815 6.001008 6.794081 37 H 4.426844 8.678289 11.294556 6.499076 7.204713 38 H 6.776530 10.749993 12.579448 7.892458 8.703933 39 H 7.115617 9.692762 9.656643 5.724372 7.419369 40 H 4.911233 7.321523 7.913912 3.566855 5.595311 41 H 6.561539 4.514795 2.592937 2.248799 3.694726 42 H 8.887553 4.508484 2.599922 5.991653 6.007350 43 H 7.369023 2.559813 4.514188 5.767159 5.363698 44 H 4.107655 2.313174 6.129208 3.365007 2.072307 45 H 3.473255 3.845173 6.735420 2.717105 2.046700 46 H 4.221815 4.646447 5.538020 2.604615 5.144907 47 H 3.518566 4.379057 6.626815 3.933538 5.938516 48 H 4.646172 3.474806 4.927618 3.338427 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431041 6.391806 0.000000 9 N 9.085127 11.164498 7.616794 0.000000 10 C 1.321610 1.358164 5.711691 9.852644 0.000000 11 C 2.203357 1.322124 5.622923 11.242218 2.086688 12 C 2.430738 3.595058 3.343918 9.959338 3.466979 13 C 3.268105 4.342749 2.936113 9.932266 4.233654 14 C 4.599726 5.839197 2.466887 10.018996 5.691437 15 C 5.704695 6.833705 3.156097 10.326850 6.707640 16 C 4.712093 6.398675 1.304333 8.879888 5.969632 17 C 5.998758 8.002779 2.305024 7.760159 7.319212 18 C 5.209794 7.322968 1.376178 6.856057 6.514273 19 C 8.155784 10.294385 6.471121 1.163372 9.010069 20 C 5.577817 7.807459 2.454857 5.389419 6.800953 21 C 6.465038 8.721736 3.724423 4.831549 7.651698 22 C 7.178019 9.432668 4.867734 3.509079 8.254521 23 C 7.109519 9.314006 5.075017 2.592271 8.085159 24 C 6.310870 8.461172 4.238821 3.509214 7.280899 25 C 5.494648 7.669214 2.858273 4.832110 6.598574 26 C 3.955465 4.229446 4.394130 11.252564 4.539600 27 C 4.283730 4.257601 5.156638 11.401318 4.590555 28 C 5.347335 4.780142 6.511547 12.710148 5.399597 29 C 6.047925 5.251589 7.185710 13.808742 6.091085 30 C 5.820424 5.224358 6.662943 13.694751 6.051960 31 C 4.844081 4.732868 5.331292 12.482491 5.326512 32 H 2.100660 2.150703 6.337813 9.554287 1.081679 33 H 3.230893 2.150493 6.104615 12.184549 3.146807 34 H 3.245663 4.995450 1.870689 8.083820 4.361167 35 H 5.084543 6.084250 3.317759 10.924785 6.118691 36 H 6.862828 8.894426 3.349041 7.722188 8.172633 37 H 6.827135 9.044471 4.066050 5.637504 8.043383 38 H 7.998396 10.238916 5.828093 3.490269 9.046067 39 H 6.583267 8.611323 4.881046 3.490887 7.425864 40 H 5.112886 7.166145 2.511528 5.648129 6.184349 41 H 4.070506 4.330609 4.901800 10.585481 4.386835 42 H 6.984918 5.956882 8.262009 14.806540 6.898228 43 H 6.625584 5.913562 7.425715 14.613676 6.835793 44 H 3.262949 3.967113 4.052265 10.891588 4.125075 45 H 2.528181 4.201303 2.746049 9.134561 3.763261 46 H 5.591812 6.854558 2.958832 9.579607 6.576963 47 H 6.618226 7.837105 3.472624 10.541184 7.685541 48 H 6.028582 6.809858 4.157305 11.270452 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325129 1.554211 0.000000 14 C 4.741587 2.544817 1.562845 0.000000 15 C 5.811376 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953198 2.505704 1.501892 2.481009 17 C 7.163190 4.732710 4.781186 3.914677 4.691747 18 C 6.620818 4.331972 4.226439 3.661898 4.345060 19 C 10.283924 8.883716 8.850378 8.888765 9.227567 20 C 7.323150 5.299766 5.225425 4.916014 5.463380 21 C 8.297324 6.323716 6.461982 6.129589 6.763481 22 C 9.169056 7.399778 7.522658 7.323800 7.871664 23 C 9.172308 7.598244 7.554881 7.514457 7.902495 24 C 8.301151 6.773154 6.532748 6.569446 6.830700 25 C 7.334495 5.583013 5.284145 5.209676 5.523127 26 C 3.186986 2.502848 1.520204 2.534761 3.001300 27 C 3.558672 3.558899 2.529422 3.631762 3.688046 28 C 4.185987 4.691689 3.804271 4.784154 4.697494 29 C 4.493380 5.048925 4.347065 5.135736 5.137930 30 C 4.198648 4.366756 3.844404 4.425712 4.665961 31 C 3.550108 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454288 5.157421 6.596352 7.553057 33 H 1.080664 2.847370 3.527433 4.801005 5.821613 34 H 4.367836 2.664205 1.921353 2.471337 3.047987 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081412 5.685958 5.839995 4.953252 5.697583 37 H 8.536369 6.468947 6.753591 6.299213 7.052292 38 H 10.000342 8.254390 8.482545 8.257734 8.857436 39 H 8.558245 7.242825 6.880244 7.044921 7.164103 40 H 6.801238 5.117879 4.578741 4.582139 4.735624 41 H 3.866221 3.802879 2.723067 3.875148 3.838117 42 H 5.317320 6.094081 5.431388 6.189476 6.109226 43 H 4.861315 5.049465 4.694528 5.099568 5.379331 44 H 2.727161 1.090495 2.193534 2.810511 4.225315 45 H 3.309754 1.091108 2.181671 2.753608 4.188533 46 H 5.989641 4.211117 2.772593 2.166578 1.092407 47 H 6.772779 4.711350 3.507551 2.172200 1.092936 48 H 5.768924 4.233533 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716916 3.032125 2.500736 3.716766 1.403224 22 C 5.971893 4.410129 3.771753 2.451243 2.424125 23 C 6.314474 5.205593 4.263801 1.428899 2.797149 24 C 5.532227 4.942899 3.760037 2.451130 2.424764 25 C 4.148631 3.760452 2.481929 3.717060 1.403020 26 C 3.850540 6.217350 5.715420 10.201494 6.704823 27 C 4.868683 7.214054 6.515481 10.418054 7.307863 28 C 6.128997 8.515352 7.874788 11.750001 8.692424 29 C 6.577152 8.977100 8.523774 12.808450 9.494579 30 C 5.864869 8.202113 7.933820 12.641159 9.044731 31 C 4.514116 6.830393 6.574637 11.406107 7.713064 32 H 6.760680 7.930249 7.035213 8.807434 7.110764 33 H 5.676590 7.563487 7.156863 11.195668 8.010052 34 H 2.411574 4.130466 3.107319 7.020440 3.705661 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611674 2.942314 37 H 4.824477 2.746858 2.727994 4.584370 2.163250 38 H 6.862319 5.077537 4.648186 2.673236 3.408985 39 H 6.175241 5.882386 4.631241 2.673440 3.409786 40 H 3.767087 4.026933 2.681444 4.593204 2.153046 41 H 4.889043 7.109842 6.235672 9.645632 6.838940 42 H 7.644930 10.048615 9.603723 13.823508 10.567168 43 H 6.510233 8.766097 8.639195 13.541786 9.826113 44 H 3.358540 5.079306 4.952742 9.799772 6.063224 45 H 2.559668 3.873061 3.486731 8.044821 4.416082 46 H 2.756278 4.797539 4.168466 8.517337 5.049762 47 H 2.702841 4.532556 4.420771 9.432613 5.596548 48 H 3.435153 5.726778 5.396696 10.188788 6.502496 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967769 8.999362 8.948746 7.848941 6.649152 27 C 8.626425 9.519912 9.267742 8.056516 6.988382 28 C 10.012721 10.904186 10.626538 9.394494 8.353487 29 C 10.779947 11.772554 11.621583 10.443286 9.318871 30 C 10.267478 11.363478 11.376515 10.290883 9.073303 31 C 8.911980 10.034657 10.110561 9.076324 7.823779 32 H 7.870885 8.303521 8.027272 7.276846 6.788465 33 H 9.013827 9.972204 10.032671 9.142544 8.093447 34 H 5.029125 5.919994 5.767525 4.660858 3.470298 35 H 6.798030 8.064153 8.383623 7.524473 6.151314 36 H 2.940059 4.261567 5.278896 5.290534 4.290623 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413435 3.878149 39 H 3.878837 3.413705 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173528 8.950677 8.566807 7.304535 6.340139 42 H 11.858496 12.838631 12.658134 11.460013 10.359168 43 H 11.003520 12.152404 12.248222 11.207611 9.956452 44 H 7.008779 8.164232 8.485000 7.726899 6.498073 45 H 5.334799 6.432251 6.740316 6.042826 4.862273 46 H 6.414291 7.393189 7.255127 6.088679 4.861382 47 H 6.810859 7.960166 8.092014 7.109747 5.797936 48 H 7.817833 8.910153 8.888503 7.764013 6.487897 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726731 2.397744 1.386510 32 H 5.505320 5.409711 6.183891 6.968714 7.043657 33 H 3.030654 3.512062 3.879350 3.860337 3.416329 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062527 4.102169 36 H 7.271777 8.289730 9.586772 10.019103 9.199825 37 H 8.272287 9.073011 10.446429 11.099604 10.462171 38 H 9.974986 10.538965 11.924242 12.763909 12.310543 39 H 8.074723 8.095878 9.377877 10.519121 10.509560 40 H 5.839938 6.066681 7.409598 8.421494 8.264731 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740054 3.978430 4.908930 4.961402 4.031810 45 H 3.453184 4.464927 5.683819 6.108722 5.414067 46 H 3.329983 3.685393 4.785845 5.490951 5.257435 47 H 4.009112 4.748890 5.679452 6.002244 5.433259 48 H 2.665062 3.207687 3.966852 4.283287 3.885555 31 32 33 34 35 31 C 0.000000 32 H 6.361004 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989114 4.939223 0.000000 35 H 2.822377 7.099863 4.712157 3.477652 0.000000 36 H 7.829598 8.735625 8.487394 5.170402 5.219457 37 H 9.082745 8.330994 9.187343 5.557971 6.815591 38 H 10.966911 9.052541 10.808189 6.942239 8.936795 39 H 9.373904 7.330012 9.424389 4.961386 8.060583 40 H 7.073544 6.440720 7.518490 2.702717 5.604244 41 H 3.371261 5.056074 4.098339 3.176402 4.531534 42 H 3.392062 7.725369 4.622339 6.934254 6.071688 43 H 2.137792 7.847885 3.938391 6.552724 4.573022 44 H 2.798018 5.163449 2.683097 3.642085 2.564057 45 H 4.096694 4.614385 3.792529 2.553042 3.056115 46 H 4.259932 7.311394 6.160066 2.614721 3.063811 47 H 4.433114 8.530621 6.745528 3.861264 2.517166 48 H 3.079325 7.764581 5.621794 3.716573 2.482325 36 37 38 39 40 36 H 0.000000 37 H 2.324831 0.000000 38 H 4.726915 2.462428 0.000000 39 H 6.304298 4.963999 4.308053 0.000000 40 H 4.757463 4.302352 4.962821 2.477658 0.000000 41 H 8.185043 8.731409 9.990739 7.242099 5.376598 42 H 11.087238 12.184125 13.834476 11.493595 9.442155 43 H 9.715365 11.115035 13.068782 11.478041 9.187930 44 H 5.965139 7.011316 8.965137 8.253630 6.074871 45 H 4.771755 5.428821 7.244257 6.627670 4.575740 46 H 5.813791 6.860502 8.424266 6.308086 3.967248 47 H 5.432606 7.011634 8.900183 7.514976 5.116679 48 H 6.732032 8.111479 9.907130 8.017545 5.634218 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466470 5.958050 4.510634 0.000000 45 H 4.539420 7.164356 6.068057 1.773115 0.000000 46 H 3.523762 6.454820 6.092442 4.758597 4.400915 47 H 4.916918 6.925442 6.014080 4.910575 4.845285 48 H 3.563209 5.188124 4.585722 4.419879 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432779690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888693465 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000017 -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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 556. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2390 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 556. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3093 1478. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000072 -0.000003070 -0.000001936 2 9 -0.000000476 -0.000001653 -0.000000890 3 9 0.000002066 0.000002605 0.000001303 4 8 0.000000620 0.000000616 0.000000290 5 7 -0.000002063 0.000000728 0.000000648 6 7 -0.000002161 0.000001439 0.000001401 7 7 -0.000003013 0.000002107 0.000001917 8 7 0.000000535 -0.000000844 -0.000000610 9 7 0.000000113 0.000002072 0.000001233 10 6 -0.000002697 0.000002309 0.000001847 11 6 -0.000002238 0.000001290 0.000001077 12 6 -0.000001591 -0.000000436 0.000000037 13 6 0.000000266 -0.000000174 -0.000000122 14 6 0.000000716 -0.000001417 -0.000000902 15 6 0.000002363 -0.000001138 -0.000001122 16 6 0.000000236 -0.000001489 -0.000001174 17 6 -0.000000430 -0.000002481 -0.000001491 18 6 -0.000000039 -0.000001418 -0.000000882 19 6 0.000000271 0.000001378 0.000001044 20 6 0.000000058 -0.000000697 -0.000000329 21 6 -0.000000691 -0.000000969 -0.000000525 22 6 -0.000000676 -0.000000304 -0.000000091 23 6 -0.000000017 0.000000811 0.000000429 24 6 0.000000825 0.000001137 0.000000479 25 6 0.000000804 0.000000394 0.000000139 26 6 0.000000418 0.000000186 0.000000037 27 6 0.000001197 0.000001259 0.000000544 28 6 0.000001539 0.000001490 0.000000738 29 6 0.000001072 0.000000836 0.000000335 30 6 0.000000472 -0.000000266 -0.000000301 31 6 0.000000119 -0.000000607 -0.000000301 32 1 -0.000003049 0.000003084 0.000002457 33 1 -0.000002322 0.000000628 0.000000830 34 1 0.000000527 0.000000457 0.000000236 35 1 0.000000348 -0.000001989 -0.000001348 36 1 -0.000000652 -0.000003148 -0.000001857 37 1 -0.000001285 -0.000001812 -0.000000965 38 1 -0.000001210 -0.000000605 -0.000000179 39 1 0.000001396 0.000001946 0.000001016 40 1 0.000001324 0.000000720 0.000000212 41 1 0.000001453 0.000001826 0.000000907 42 1 0.000001355 0.000001083 0.000000459 43 1 0.000000142 -0.000000873 -0.000000582 44 1 -0.000001832 -0.000000975 -0.000000422 45 1 -0.000001747 -0.000000610 -0.000000061 46 1 0.000002699 -0.000000454 -0.000000746 47 1 0.000002725 -0.000001964 -0.000001704 48 1 0.000002601 -0.000000999 -0.000001075 ------------------------------------------------------------------- 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 0.000000197 RMS 0.000000049 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= 1.36D-12 DEPred=-1.75D-11 R=-7.82D-02 Trust test=-7.82D-02 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-4.29875113D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278070D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89459 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09594 -0.00000 0.00000 -0.00001 -0.00001 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00001 0.00001 2.59041 D16 0.54157 0.00000 0.00000 0.00001 0.00001 0.54158 D17 1.48099 0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70725 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94594 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14163 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27574 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86784 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85480 -0.00000 0.00000 -0.00003 -0.00003 2.85477 D74 -0.28465 -0.00000 0.00000 -0.00003 -0.00003 -0.28468 D75 -0.29982 -0.00000 0.00000 -0.00003 -0.00003 -0.29985 D76 2.84392 -0.00000 0.00000 -0.00003 -0.00003 2.84389 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02811 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.214186D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995281 7.984995 6.707001 2 9 0 -2.013256 10.796952 2.824106 3 9 0 2.465007 9.474912 0.055340 4 8 0 1.049351 8.394186 4.508636 5 7 0 1.082626 11.161262 5.094712 6 7 0 2.109826 10.877156 5.921978 7 7 0 2.698285 12.493231 4.451691 8 7 0 -0.529508 7.361454 6.476906 9 7 0 3.814718 4.262525 11.911967 10 6 0 3.050876 11.702734 5.498306 11 6 0 1.451399 12.117212 4.223885 12 6 0 -0.144339 10.404386 5.144985 13 6 0 -0.083826 9.167762 4.205479 14 6 0 -1.387557 8.322383 4.373126 15 6 0 -1.376789 7.100104 3.447924 16 6 0 -1.519748 7.874608 5.800607 17 6 0 -2.201344 7.297039 8.062450 18 6 0 -0.888212 7.035641 7.764945 19 6 0 3.015735 4.734954 11.210631 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089909 6.416697 10.052586 22 6 0 0.857143 5.851896 10.892021 23 6 0 2.034202 5.314797 10.349164 24 6 0 2.251415 5.349798 8.964340 25 6 0 1.294769 5.913916 8.134130 26 6 0 0.063575 9.644275 2.769433 27 6 0 1.204423 9.322828 2.034226 28 6 0 1.351660 9.799484 0.739533 29 6 0 0.395584 10.598719 0.128778 30 6 0 -0.747996 10.925729 0.851695 31 6 0 -0.893003 10.448032 2.145213 32 1 0 4.024821 11.739418 5.967470 33 1 0 0.788529 12.504027 3.463089 34 1 0 0.848974 7.941035 5.352921 35 1 0 -2.242247 8.957263 4.125855 36 1 0 -2.739488 7.104881 8.980151 37 1 0 -0.985581 6.851398 10.484967 38 1 0 0.697388 5.831414 11.965105 39 1 0 3.163162 4.933118 8.548625 40 1 0 1.454052 5.936101 7.061424 41 1 0 1.973108 8.705235 2.482057 42 1 0 0.544975 10.954413 -0.884949 43 1 0 -1.528244 11.547344 0.425290 44 1 0 -0.975346 11.056833 4.874949 45 1 0 -0.275456 10.079374 6.178278 46 1 0 -0.498774 6.482914 3.651685 47 1 0 -2.274100 6.495433 3.601927 48 1 0 -1.346553 7.413052 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893705 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621612 4.241520 4.796238 0.000000 5 N 5.414562 3.856535 5.490904 2.828657 0.000000 6 N 5.919711 5.157814 6.042341 3.047504 1.349156 7 N 7.604427 5.265454 5.337843 4.418642 2.190427 8 N 2.553779 5.229446 7.393939 2.726430 4.352928 9 N 9.344760 12.619557 13.021916 8.917801 10.076302 10 C 7.199899 5.798036 5.910356 3.991495 2.080886 11 C 6.558510 3.963117 5.038444 3.755482 1.344683 12 C 4.052310 3.005567 5.794575 2.422961 1.442510 13 C 4.016605 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900326 2.441730 3.831674 15 C 3.744881 3.802752 5.648782 2.947188 5.025300 16 C 1.735204 4.200381 7.172680 2.922229 4.251204 17 C 1.714895 6.302779 9.520073 4.939671 5.875726 18 C 2.541705 6.310711 8.753978 4.025337 5.294818 19 C 8.183995 11.505319 12.133055 7.885010 9.079582 20 C 3.979910 7.584071 9.423501 4.682785 5.989992 21 C 4.700392 8.668150 10.762212 5.995311 6.961771 22 C 6.075005 9.888580 11.538853 6.873702 7.864414 23 C 6.759512 10.151967 11.111028 6.675652 7.918075 24 C 6.290283 9.249939 9.820004 5.528703 7.079068 25 C 4.972987 7.936210 8.906009 4.399565 6.067760 26 C 5.254927 2.375896 3.627928 2.357818 2.957472 27 C 6.423562 3.626350 2.351210 2.647476 3.572290 28 C 7.602562 4.082040 1.346480 4.033906 4.571040 29 C 7.848728 3.620304 2.356024 4.946771 5.044699 30 C 6.926963 2.346885 3.614200 4.797123 4.627078 31 C 5.594286 1.355584 4.073177 3.684670 3.620960 32 H 7.995276 6.872216 6.520298 4.708736 3.122896 33 H 6.727692 3.342514 4.857867 4.248764 2.133473 34 H 4.075999 4.769018 5.747061 0.978935 3.239001 35 H 2.859139 2.265269 6.244621 3.361279 4.105007 36 H 2.450968 7.214963 10.599815 6.001005 6.794073 37 H 4.426846 8.678266 11.294534 6.499052 7.204670 38 H 6.776532 10.749978 12.579430 7.892440 8.703907 39 H 7.115614 9.692779 9.656666 5.724394 7.419428 40 H 4.911228 7.321541 7.913938 3.566888 5.595375 41 H 6.561539 4.514795 2.592937 2.248800 3.694725 42 H 8.887551 4.508484 2.599922 5.991654 6.007346 43 H 7.369018 2.559814 4.514188 5.767159 5.363694 44 H 4.107644 2.313169 6.129204 3.365008 2.072306 45 H 3.473244 3.845170 6.735420 2.717108 2.046701 46 H 4.221819 4.646447 5.538027 2.604615 5.144910 47 H 3.518577 4.379054 6.626817 3.933537 5.938517 48 H 4.646179 3.474807 4.927619 3.338423 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431049 6.391814 0.000000 9 N 9.085151 11.164527 7.616793 0.000000 10 C 1.321610 1.358164 5.711700 9.852675 0.000000 11 C 2.203357 1.322123 5.622930 11.242241 2.086688 12 C 2.430739 3.595059 3.343921 9.959349 3.466979 13 C 3.268104 4.342754 2.936113 9.932268 4.233656 14 C 4.599728 5.839200 2.466886 10.018994 5.691440 15 C 5.704695 6.833711 3.156093 10.326840 6.707644 16 C 4.712095 6.398677 1.304333 8.879887 5.969635 17 C 5.998754 8.002772 2.305024 7.760158 7.319208 18 C 5.209798 7.322971 1.376178 6.856056 6.514278 19 C 8.155806 10.294412 6.471120 1.163372 9.010097 20 C 5.577827 7.807470 2.454856 5.389419 6.800965 21 C 6.465018 8.721716 3.724419 4.831549 7.651679 22 C 7.178008 9.432656 4.867731 3.509080 8.254510 23 C 7.109538 9.314028 5.075016 2.592271 8.085183 24 C 6.310920 8.461226 4.238822 3.509214 7.280956 25 C 5.494697 7.669264 2.858276 4.832110 6.598628 26 C 3.955461 4.229449 4.394130 11.252565 4.539600 27 C 4.283726 4.257607 5.156638 11.401319 4.590554 28 C 5.347329 4.780145 6.511547 12.710148 5.399594 29 C 6.047919 5.251589 7.185709 13.808743 6.091080 30 C 5.820418 5.224355 6.662942 13.694753 6.051955 31 C 4.844077 4.732867 5.331291 12.482492 5.326508 32 H 2.100660 2.150703 6.337823 9.554324 1.081679 33 H 3.230893 2.150493 6.104620 12.184569 3.146808 34 H 3.245671 4.995464 1.870687 8.083820 4.361179 35 H 5.084544 6.084250 3.317759 10.924785 6.118691 36 H 6.862823 8.894417 3.349041 7.722186 8.172626 37 H 6.827090 9.044423 4.066044 5.637505 8.043335 38 H 7.998368 10.238886 5.828089 3.490270 9.046038 39 H 6.583341 8.611405 4.881049 3.490887 7.425951 40 H 5.112964 7.166225 2.511534 5.648129 6.184435 41 H 4.070502 4.330618 4.901802 10.585480 4.386837 42 H 6.984911 5.956881 8.262009 14.806540 6.898222 43 H 6.625578 5.913557 7.425713 14.613678 6.835787 44 H 3.262949 3.967109 4.052267 10.891600 4.125073 45 H 2.528184 4.201303 2.746054 9.134574 3.763262 46 H 5.591814 6.854568 2.958826 9.579592 6.576970 47 H 6.618228 7.837110 3.472622 10.541174 7.685545 48 H 6.028580 6.809862 4.157301 11.270440 6.879825 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325134 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811380 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953196 2.505703 1.501892 2.481009 17 C 7.163183 4.732703 4.781183 3.914677 4.691751 18 C 6.620819 4.331971 4.226437 3.661897 4.345058 19 C 10.283944 8.883726 8.850380 8.888763 9.227558 20 C 7.323157 5.299769 5.225424 4.916013 5.463376 21 C 8.297305 6.323699 6.461970 6.129584 6.763480 22 C 9.169044 7.399767 7.522648 7.323796 7.871661 23 C 9.172325 7.598252 7.554882 7.514455 7.902486 24 C 8.301195 6.773180 6.532760 6.569447 6.830687 25 C 7.334537 5.583040 5.284159 5.209678 5.523114 26 C 3.186990 2.502847 1.520204 2.534761 3.001301 27 C 3.558678 3.558897 2.529422 3.631764 3.688049 28 C 4.185991 4.691687 3.804271 4.784155 4.697497 29 C 4.493381 5.048922 4.347064 5.135736 5.137932 30 C 4.198647 4.366754 3.844404 4.425711 4.665961 31 C 3.550107 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596355 7.553062 33 H 1.080664 2.847369 3.527438 4.801007 5.821617 34 H 4.367847 2.664208 1.921353 2.471336 3.047984 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081403 5.685950 5.839992 4.953252 5.697587 37 H 8.536324 6.468912 6.753567 6.299205 7.052295 38 H 10.000314 8.254369 8.482529 8.257728 8.857435 39 H 8.558312 7.242865 6.880265 7.044924 7.164086 40 H 6.801306 5.117925 4.578768 4.582143 4.735604 41 H 3.866229 3.802878 2.723067 3.875150 3.838119 42 H 5.317320 6.094078 5.431388 6.189476 6.109228 43 H 4.861311 5.049462 4.694528 5.099566 5.379331 44 H 2.727156 1.090495 2.193534 2.810509 4.225313 45 H 3.309753 1.091109 2.181672 2.753609 4.188534 46 H 5.989649 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768927 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716914 3.032128 2.500736 3.716767 1.403224 22 C 5.971891 4.410131 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451131 2.424764 25 C 4.148632 3.760448 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201495 6.704822 27 C 4.868683 7.214053 6.515480 10.418054 7.307862 28 C 6.128997 8.515351 7.874787 11.750001 8.692424 29 C 6.577151 8.977098 8.523773 12.808451 9.494578 30 C 5.864867 8.202110 7.933818 12.641160 9.044729 31 C 4.514114 6.830389 6.574634 11.406108 7.713062 32 H 6.760684 7.930246 7.035220 8.807469 7.110778 33 H 5.676589 7.563478 7.156862 11.195685 8.010057 34 H 2.411573 4.130463 3.107316 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824472 2.746864 2.727993 4.584371 2.163250 38 H 6.862316 5.077541 4.648186 2.673236 3.408985 39 H 6.175242 5.882382 4.631241 2.673440 3.409785 40 H 3.767089 4.026926 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235672 9.645632 6.838940 42 H 7.644929 10.048612 9.603721 13.823509 10.567167 43 H 6.510230 8.766093 8.639192 13.541787 9.826111 44 H 3.358538 5.079300 4.952742 9.799783 6.063228 45 H 2.559667 3.873053 3.486731 8.044834 4.416087 46 H 2.756277 4.797541 4.168462 8.517324 5.049755 47 H 2.702843 4.532564 4.420773 9.432604 5.596546 48 H 3.435154 5.726781 5.396694 10.188777 6.502491 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967756 8.999351 8.948746 7.848952 6.649164 27 C 8.626413 9.519901 9.267742 8.056528 6.988396 28 C 10.012709 10.904175 10.626537 9.394505 8.353499 29 C 10.779934 11.772543 11.621583 10.443297 9.318883 30 C 10.267465 11.363468 11.376515 10.290893 9.073313 31 C 8.911968 10.034646 10.110561 9.076335 7.823789 32 H 7.870866 8.303511 8.027300 7.276911 6.788525 33 H 9.013807 9.972191 10.032685 9.142582 8.093484 34 H 5.029111 5.919983 5.767524 4.660869 3.470312 35 H 6.798027 8.064151 8.383623 7.524476 6.151318 36 H 2.940065 4.261569 5.278893 5.290527 4.290615 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173516 8.950666 8.566806 7.304547 6.340153 42 H 11.858483 12.838620 12.658134 11.460024 10.359179 43 H 11.003508 12.152394 12.248222 11.207622 9.956462 44 H 7.008765 8.164223 8.485009 7.726924 6.498098 45 H 5.334782 6.432242 6.740327 6.042856 4.862305 46 H 6.414288 7.393183 7.255114 6.088661 4.861365 47 H 6.810866 7.960169 8.092006 7.109729 5.797918 48 H 7.817831 8.910148 8.888493 7.763999 6.487884 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505319 5.409710 6.183888 6.968708 7.043652 33 H 3.030660 3.512072 3.879359 3.860342 3.416330 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762007 4.048220 5.009260 5.062525 4.102166 36 H 7.271774 8.289729 9.586771 10.019101 9.199821 37 H 8.272264 9.072988 10.446406 11.099581 10.462149 38 H 9.974969 10.538948 11.924225 12.763892 12.310527 39 H 8.074744 8.095900 9.377898 10.519142 10.509580 40 H 5.839963 6.066709 7.409624 8.421517 8.264753 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961397 4.031805 45 H 3.453183 4.464927 5.683819 6.108720 5.414064 46 H 3.329986 3.685399 4.785852 5.490956 5.257439 47 H 4.009112 4.748892 5.679453 6.002244 5.433258 48 H 2.665061 3.207687 3.966853 4.283288 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361000 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989126 4.939233 0.000000 35 H 2.822374 7.099865 4.712154 3.477652 0.000000 36 H 7.829594 8.735620 8.487383 5.170398 5.219459 37 H 9.082722 8.330945 9.187299 5.557949 6.815584 38 H 10.966895 9.052510 10.808162 6.942223 8.936791 39 H 9.373923 7.330111 9.424448 4.961406 8.060588 40 H 7.073565 6.440813 7.518550 2.702751 5.604249 41 H 3.371261 5.056075 4.098350 3.176404 4.531535 42 H 3.392062 7.725362 4.622343 6.934255 6.071686 43 H 2.137792 7.847878 3.938388 6.552723 4.573019 44 H 2.798013 5.163448 2.683091 3.642088 2.564055 45 H 4.096692 4.614387 3.792527 2.553047 3.056115 46 H 4.259934 7.311402 6.160075 2.614717 3.063811 47 H 4.433112 8.530626 6.745530 3.861262 2.517165 48 H 3.079325 7.764582 5.621798 3.716569 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726922 2.462430 0.000000 39 H 6.304288 4.964000 4.308053 0.000000 40 H 4.757451 4.302352 4.962821 2.477660 0.000000 41 H 8.185043 8.731388 9.990722 7.242122 5.376628 42 H 11.087236 12.184102 13.834459 11.493616 9.442178 43 H 9.715361 11.115013 13.068766 11.478059 9.187949 44 H 5.965133 7.011283 8.965119 8.253668 6.074911 45 H 4.771746 5.428783 7.244236 6.627714 4.575790 46 H 5.813793 6.860503 8.424263 6.308063 3.967222 47 H 5.432615 7.011650 8.900192 7.514950 5.116648 48 H 6.732037 8.111480 9.907128 8.017528 5.634201 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958045 4.510628 0.000000 45 H 4.539421 7.164354 6.068054 1.773115 0.000000 46 H 3.523768 6.454825 6.092445 4.758596 4.400917 47 H 4.916921 6.925441 6.014077 4.910572 4.845286 48 H 3.563209 5.188125 4.585723 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8430859758 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7886773534 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000013 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2551. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2390 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2551. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2242 2147. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000378 -0.000002970 -0.000001840 2 9 -0.000000554 -0.000001603 -0.000001003 3 9 0.000002131 0.000002576 0.000001277 4 8 0.000000609 0.000000873 0.000000417 5 7 -0.000002001 0.000000592 0.000000903 6 7 -0.000002397 0.000001513 0.000001128 7 7 -0.000002650 0.000002256 0.000001747 8 7 0.000000347 -0.000000944 -0.000000569 9 7 0.000000135 0.000002060 0.000001269 10 6 -0.000002758 0.000002257 0.000002038 11 6 -0.000002586 0.000000964 0.000001207 12 6 -0.000001286 -0.000000288 0.000000002 13 6 0.000000049 -0.000000149 -0.000000144 14 6 0.000000771 -0.000001242 -0.000001022 15 6 0.000002262 -0.000001205 -0.000001130 16 6 0.000000514 -0.000001755 -0.000000992 17 6 -0.000000279 -0.000002595 -0.000001573 18 6 0.000000120 -0.000001306 -0.000000963 19 6 0.000000228 0.000001412 0.000000991 20 6 0.000000015 -0.000000607 -0.000000472 21 6 -0.000000701 -0.000001037 -0.000000595 22 6 -0.000000760 -0.000000298 -0.000000055 23 6 0.000000116 0.000000751 0.000000427 24 6 0.000000816 0.000001152 0.000000516 25 6 0.000000712 0.000000497 0.000000149 26 6 0.000000563 0.000000127 0.000000002 27 6 0.000001136 0.000001209 0.000000620 28 6 0.000001426 0.000001571 0.000000718 29 6 0.000001122 0.000000795 0.000000331 30 6 0.000000419 -0.000000270 -0.000000201 31 6 0.000000188 -0.000000550 -0.000000456 32 1 -0.000002976 0.000003078 0.000002442 33 1 -0.000002319 0.000000708 0.000000776 34 1 0.000000580 0.000000449 0.000000171 35 1 0.000000345 -0.000002025 -0.000001317 36 1 -0.000000723 -0.000003104 -0.000001869 37 1 -0.000001282 -0.000001876 -0.000000941 38 1 -0.000001215 -0.000000641 -0.000000163 39 1 0.000001423 0.000001990 0.000001030 40 1 0.000001362 0.000000739 0.000000280 41 1 0.000001458 0.000001816 0.000000915 42 1 0.000001356 0.000001082 0.000000460 43 1 0.000000143 -0.000000872 -0.000000572 44 1 -0.000001851 -0.000001094 -0.000000292 45 1 -0.000001691 -0.000000625 -0.000000157 46 1 0.000002728 -0.000000452 -0.000000737 47 1 0.000002735 -0.000001960 -0.000001693 48 1 0.000002598 -0.000000997 -0.000001059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003104 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 0.000000219 RMS 0.000000053 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= -7.23D-11 DEPred=-1.21D-11 R= 5.96D+00 Trust test= 5.96D+00 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-4.75570841D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278081D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 -0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89459 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82475 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00001 0.00001 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00001 -0.00001 2.59040 D16 0.54158 -0.00000 0.00000 -0.00001 -0.00001 0.54157 D17 1.48100 0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70725 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94594 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10195 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06660 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09438 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81009 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27574 0.00000 0.00000 0.00001 0.00001 0.27575 D68 -2.86784 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00003 0.00003 2.85480 D74 -0.28468 0.00000 0.00000 0.00003 0.00003 -0.28465 D75 -0.29985 0.00000 0.00000 0.00003 0.00003 -0.29982 D76 2.84389 0.00000 0.00000 0.00003 0.00003 2.84392 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02811 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.317110D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995288 7.984986 6.706999 2 9 0 -2.013255 10.796963 2.824109 3 9 0 2.464995 9.474901 0.055333 4 8 0 1.049347 8.394184 4.508632 5 7 0 1.082636 11.161254 5.094714 6 7 0 2.109833 10.877141 5.921981 7 7 0 2.698308 12.493205 4.451687 8 7 0 -0.529510 7.361457 6.476907 9 7 0 3.814726 4.262552 11.911974 10 6 0 3.050891 11.702708 5.498306 11 6 0 1.451419 12.117196 4.223883 12 6 0 -0.144334 10.404385 5.144987 13 6 0 -0.083829 9.167763 4.205478 14 6 0 -1.387562 8.322388 4.373127 15 6 0 -1.376801 7.100111 3.447923 16 6 0 -1.519752 7.874609 5.800607 17 6 0 -2.201350 7.297028 8.062447 18 6 0 -0.888215 7.035639 7.764944 19 6 0 3.015742 4.734975 11.210637 20 6 0 0.111598 6.450097 8.664308 21 6 0 -0.089930 6.416663 10.052583 22 6 0 0.857125 5.851868 10.892019 23 6 0 2.034206 5.314811 10.349168 24 6 0 2.251437 5.349848 8.964348 25 6 0 1.294789 5.913959 8.134136 26 6 0 0.063571 9.644276 2.769432 27 6 0 1.204416 9.322823 2.034222 28 6 0 1.351651 9.799480 0.739528 29 6 0 0.395577 10.598719 0.128776 30 6 0 -0.747999 10.925735 0.851696 31 6 0 -0.893005 10.448038 2.145214 32 1 0 4.024836 11.739384 5.967471 33 1 0 0.788552 12.504015 3.463085 34 1 0 0.848972 7.941035 5.352918 35 1 0 -2.242251 8.957271 4.125861 36 1 0 -2.739496 7.104867 8.980145 37 1 0 -0.985619 6.851329 10.484961 38 1 0 0.697354 5.831358 11.965101 39 1 0 3.163202 4.933201 8.548636 40 1 0 1.454088 5.936170 7.061433 41 1 0 1.973098 8.705227 2.482051 42 1 0 0.544968 10.954412 -0.884952 43 1 0 -1.528245 11.547353 0.425292 44 1 0 -0.975339 11.056838 4.874955 45 1 0 -0.275450 10.079371 6.178278 46 1 0 -0.498786 6.482919 3.651678 47 1 0 -2.274113 6.495441 3.601929 48 1 0 -1.346570 7.413061 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893713 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621616 4.241521 4.796236 0.000000 5 N 5.414573 3.856539 5.490907 2.828652 0.000000 6 N 5.919719 5.157818 6.042348 3.047500 1.349156 7 N 7.604439 5.265460 5.337839 4.418629 2.190427 8 N 2.553779 5.229448 7.393939 2.726431 4.352922 9 N 9.344762 12.619556 13.021916 8.917802 10.076281 10 C 7.199908 5.798041 5.910360 3.991486 2.080886 11 C 6.558523 3.963123 5.038439 3.755471 1.344683 12 C 4.052322 3.005570 5.794576 2.422959 1.442509 13 C 4.016610 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900325 2.441730 3.831674 15 C 3.744873 3.802754 5.648779 2.947190 5.025300 16 C 1.735205 4.200385 7.172679 2.922230 4.251205 17 C 1.714895 6.302785 9.520073 4.939674 5.875733 18 C 2.541705 6.310715 8.753978 4.025340 5.294816 19 C 8.183997 11.505318 12.133055 7.885010 9.079563 20 C 3.979910 7.584073 9.423501 4.682787 5.989984 21 C 4.700391 8.668162 10.762224 5.995326 6.961790 22 C 6.075004 9.888590 11.538865 6.873715 7.864425 23 C 6.759514 10.151967 11.111029 6.675653 7.918059 24 C 6.290286 9.249929 9.819991 5.528690 7.079026 25 C 4.972990 7.936200 8.905996 4.399550 6.067718 26 C 5.254930 2.375896 3.627928 2.357817 2.957474 27 C 6.423563 3.626350 2.351210 2.647475 3.572292 28 C 7.602563 4.082040 1.346480 4.033905 4.571044 29 C 7.848731 3.620304 2.356024 4.946770 5.044704 30 C 6.926968 2.346885 3.614200 4.797122 4.627083 31 C 5.594291 1.355584 4.073177 3.684670 3.620964 32 H 7.995283 6.872222 6.520304 4.708727 3.122896 33 H 6.727707 3.342520 4.857856 4.248752 2.133473 34 H 4.076003 4.769019 5.747059 0.978935 3.238993 35 H 2.859139 2.265273 6.244622 3.361279 4.105008 36 H 2.450966 7.214969 10.599815 6.001009 6.794082 37 H 4.426844 8.678290 11.294557 6.499077 7.204713 38 H 6.776530 10.749993 12.579449 7.892459 8.703933 39 H 7.115618 9.692761 9.656642 5.724371 7.419365 40 H 4.911233 7.321522 7.913911 3.566853 5.595307 41 H 6.561539 4.514795 2.592937 2.248799 3.694726 42 H 8.887554 4.508484 2.599922 5.991653 6.007351 43 H 7.369024 2.559813 4.514188 5.767159 5.363699 44 H 4.107657 2.313174 6.129207 3.365007 2.072307 45 H 3.473257 3.845173 6.735420 2.717105 2.046700 46 H 4.221813 4.646447 5.538020 2.604616 5.144907 47 H 3.518564 4.379057 6.626814 3.933538 5.938516 48 H 4.646171 3.474806 4.927618 3.338427 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431039 6.391804 0.000000 9 N 9.085124 11.164494 7.616795 0.000000 10 C 1.321610 1.358165 5.711689 9.852640 0.000000 11 C 2.203357 1.322124 5.622922 11.242216 2.086688 12 C 2.430738 3.595058 3.343917 9.959337 3.466979 13 C 3.268105 4.342749 2.936113 9.932266 4.233654 14 C 4.599726 5.839197 2.466887 10.018997 5.691437 15 C 5.704694 6.833705 3.156097 10.326852 6.707640 16 C 4.712092 6.398675 1.304333 8.879889 5.969632 17 C 5.998758 8.002780 2.305024 7.760160 7.319212 18 C 5.209793 7.322967 1.376178 6.856058 6.514272 19 C 8.155781 10.294382 6.471122 1.163372 9.010065 20 C 5.577815 7.807457 2.454857 5.389420 6.800951 21 C 6.465037 8.721735 3.724423 4.831549 7.651697 22 C 7.178018 9.432666 4.867734 3.509080 8.254519 23 C 7.109516 9.314002 5.075017 2.592271 8.085155 24 C 6.310865 8.461167 4.238821 3.509214 7.280893 25 C 5.494644 7.669209 2.858273 4.832111 6.598569 26 C 3.955465 4.229446 4.394130 11.252564 4.539601 27 C 4.283731 4.257602 5.156638 11.401319 4.590556 28 C 5.347337 4.780143 6.511547 12.710148 5.399599 29 C 6.047926 5.251591 7.185710 13.808742 6.091087 30 C 5.820425 5.224360 6.662943 13.694752 6.051962 31 C 4.844082 4.732870 5.331292 12.482491 5.326513 32 H 2.100660 2.150703 6.337811 9.554281 1.081679 33 H 3.230893 2.150493 6.104615 12.184547 3.146808 34 H 3.245662 4.995449 1.870689 8.083821 4.361166 35 H 5.084543 6.084251 3.317759 10.924785 6.118691 36 H 6.862828 8.894427 3.349041 7.722189 8.172633 37 H 6.827135 9.044472 4.066050 5.637504 8.043384 38 H 7.998395 10.238916 5.828093 3.490270 9.046066 39 H 6.583261 8.611316 4.881046 3.490888 7.425857 40 H 5.112880 7.166140 2.511528 5.648129 6.184343 41 H 4.070507 4.330609 4.901800 10.585481 4.386836 42 H 6.984919 5.956884 8.262009 14.806540 6.898230 43 H 6.625585 5.913564 7.425715 14.613676 6.835795 44 H 3.262949 3.967113 4.052265 10.891588 4.125075 45 H 2.528181 4.201303 2.746048 9.134560 3.763260 46 H 5.591811 6.854558 2.958833 9.579609 6.576963 47 H 6.618225 7.837105 3.472624 10.541186 7.685541 48 H 6.028582 6.809859 4.157305 11.270454 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325129 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811376 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953198 2.505705 1.501892 2.481009 17 C 7.163191 4.732711 4.781187 3.914677 4.691747 18 C 6.620818 4.331973 4.226439 3.661898 4.345060 19 C 10.283921 8.883716 8.850378 8.888766 9.227569 20 C 7.323149 5.299766 5.225425 4.916014 5.463381 21 C 8.297324 6.323717 6.461983 6.129589 6.763481 22 C 9.169055 7.399778 7.522658 7.323800 7.871665 23 C 9.172306 7.598243 7.554881 7.514458 7.902496 24 C 8.301147 6.773152 6.532747 6.569446 6.830701 25 C 7.334492 5.583012 5.284144 5.209676 5.523128 26 C 3.186986 2.502848 1.520204 2.534761 3.001300 27 C 3.558672 3.558899 2.529422 3.631762 3.688046 28 C 4.185987 4.691689 3.804271 4.784154 4.697494 29 C 4.493381 5.048925 4.347065 5.135736 5.137930 30 C 4.198650 4.366756 3.844404 4.425712 4.665960 31 C 3.550109 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454288 5.157421 6.596351 7.553057 33 H 1.080664 2.847370 3.527432 4.801006 5.821613 34 H 4.367835 2.664205 1.921353 2.471337 3.047988 35 H 4.861885 2.744815 2.170122 1.093028 2.158158 36 H 8.081414 5.685959 5.839996 4.953252 5.697582 37 H 8.536370 6.468949 6.753591 6.299213 7.052292 38 H 10.000341 8.254391 8.482546 8.257734 8.857436 39 H 8.558240 7.242823 6.880243 7.044922 7.164105 40 H 6.801234 5.117877 4.578740 4.582139 4.735625 41 H 3.866220 3.802879 2.723067 3.875148 3.838116 42 H 5.317321 6.094081 5.431388 6.189476 6.109226 43 H 4.861317 5.049465 4.694528 5.099568 5.379331 44 H 2.727161 1.090495 2.193534 2.810511 4.225315 45 H 3.309754 1.091108 2.181671 2.753607 4.188533 46 H 5.989641 4.211117 2.772593 2.166578 1.092407 47 H 6.772779 4.711351 3.507551 2.172200 1.092936 48 H 5.768925 4.233533 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610088 5.692691 0.000000 20 C 3.590449 2.535598 1.466745 4.226048 0.000000 21 C 4.716916 3.032125 2.500736 3.716767 1.403224 22 C 5.971893 4.410129 3.771753 2.451243 2.424125 23 C 6.314474 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942899 3.760037 2.451131 2.424765 25 C 4.148631 3.760452 2.481929 3.717061 1.403020 26 C 3.850540 6.217351 5.715420 10.201495 6.704823 27 C 4.868683 7.214054 6.515481 10.418054 7.307863 28 C 6.128997 8.515352 7.874788 11.750001 8.692424 29 C 6.577152 8.977100 8.523774 12.808450 9.494579 30 C 5.864869 8.202114 7.933820 12.641159 9.044731 31 C 4.514116 6.830393 6.574637 11.406107 7.713064 32 H 6.760679 7.930249 7.035212 8.807429 7.110761 33 H 5.676591 7.563489 7.156863 11.195666 8.010051 34 H 2.411574 4.130467 3.107319 7.020440 3.705661 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611674 2.942314 37 H 4.824477 2.746857 2.727994 4.584370 2.163250 38 H 6.862319 5.077537 4.648187 2.673236 3.408985 39 H 6.175241 5.882387 4.631241 2.673441 3.409786 40 H 3.767087 4.026933 2.681444 4.593204 2.153046 41 H 4.889043 7.109843 6.235672 9.645632 6.838940 42 H 7.644930 10.048615 9.603723 13.823508 10.567168 43 H 6.510233 8.766097 8.639195 13.541786 9.826113 44 H 3.358541 5.079308 4.952743 9.799772 6.063224 45 H 2.559668 3.873062 3.486731 8.044821 4.416082 46 H 2.756278 4.797538 4.168466 8.517339 5.049763 47 H 2.702841 4.532555 4.420771 9.432615 5.596549 48 H 3.435153 5.726777 5.396696 10.188789 6.502496 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410826 1.386597 0.000000 26 C 7.967769 8.999362 8.948746 7.848940 6.649152 27 C 8.626426 9.519912 9.267742 8.056516 6.988382 28 C 10.012722 10.904186 10.626538 9.394493 8.353486 29 C 10.779947 11.772554 11.621583 10.443285 9.318871 30 C 10.267478 11.363478 11.376515 10.290882 9.073302 31 C 8.911981 10.034657 10.110561 9.076324 7.823778 32 H 7.870883 8.303519 8.027267 7.276839 6.788459 33 H 9.013827 9.972203 10.032669 9.142540 8.093444 34 H 5.029125 5.919994 5.767525 4.660857 3.470298 35 H 6.798030 8.064153 8.383623 7.524473 6.151314 36 H 2.940059 4.261566 5.278896 5.290534 4.290623 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173529 8.950678 8.566807 7.304534 6.340138 42 H 11.858496 12.838631 12.658134 11.460012 10.359167 43 H 11.003520 12.152404 12.248222 11.207611 9.956451 44 H 7.008780 8.164233 8.485000 7.726898 6.498072 45 H 5.334799 6.432252 6.740316 6.042825 4.862272 46 H 6.414291 7.393190 7.255128 6.088681 4.861384 47 H 6.810859 7.960166 8.092016 7.109748 5.797937 48 H 7.817833 8.910153 8.888504 7.764014 6.487898 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505321 5.409713 6.183893 6.968716 7.043659 33 H 3.030654 3.512061 3.879350 3.860337 3.416330 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062527 4.102169 36 H 7.271778 8.289730 9.586772 10.019103 9.199825 37 H 8.272288 9.073011 10.446430 11.099604 10.462172 38 H 9.974986 10.538966 11.924243 12.763910 12.310544 39 H 8.074722 8.095877 9.377876 10.519120 10.509559 40 H 5.839937 6.066680 7.409597 8.421493 8.264731 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740054 3.978430 4.908930 4.961402 4.031810 45 H 3.453184 4.464927 5.683819 6.108722 5.414066 46 H 3.329983 3.685393 4.785845 5.490951 5.257435 47 H 4.009112 4.748890 5.679452 6.002243 5.433259 48 H 2.665062 3.207686 3.966852 4.283286 3.885555 31 32 33 34 35 31 C 0.000000 32 H 6.361005 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989112 4.939221 0.000000 35 H 2.822377 7.099863 4.712158 3.477652 0.000000 36 H 7.829598 8.735625 8.487396 5.170402 5.219457 37 H 9.082746 8.330994 9.187344 5.557972 6.815591 38 H 10.966912 9.052539 10.808189 6.942239 8.936795 39 H 9.373903 7.330004 9.424385 4.961385 8.060583 40 H 7.073543 6.440714 7.518486 2.702716 5.604244 41 H 3.371261 5.056075 4.098338 3.176402 4.531534 42 H 3.392062 7.725371 4.622340 6.934254 6.071688 43 H 2.137792 7.847887 3.938392 6.552724 4.573022 44 H 2.798018 5.163449 2.683098 3.642085 2.564057 45 H 4.096693 4.614384 3.792529 2.553042 3.056114 46 H 4.259932 7.311394 6.160066 2.614722 3.063811 47 H 4.433114 8.530620 6.745529 3.861264 2.517166 48 H 3.079325 7.764581 5.621794 3.716574 2.482325 36 37 38 39 40 36 H 0.000000 37 H 2.324830 0.000000 38 H 4.726915 2.462428 0.000000 39 H 6.304298 4.963999 4.308053 0.000000 40 H 4.757463 4.302352 4.962821 2.477659 0.000000 41 H 8.185043 8.731410 9.990740 7.242098 5.376596 42 H 11.087238 12.184125 13.834477 11.493594 9.442154 43 H 9.715366 11.115036 13.068782 11.478040 9.187929 44 H 5.965141 7.011318 8.965138 8.253628 6.074869 45 H 4.771756 5.428822 7.244258 6.627668 4.575738 46 H 5.813790 6.860502 8.424267 6.308088 3.967250 47 H 5.432604 7.011634 8.900183 7.514978 5.116682 48 H 6.732032 8.111479 9.907131 8.017546 5.634220 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510633 0.000000 45 H 4.539421 7.164356 6.068057 1.773115 0.000000 46 H 3.523762 6.454819 6.092442 4.758597 4.400915 47 H 4.916918 6.925441 6.014079 4.910575 4.845284 48 H 3.563209 5.188124 4.585721 4.419879 4.745973 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432530304 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888444105 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000012 -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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3269. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1096 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3269. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3335 928. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000054 -0.000003073 -0.000001928 2 9 -0.000000477 -0.000001653 -0.000000889 3 9 0.000002074 0.000002603 0.000001300 4 8 0.000000619 0.000000615 0.000000301 5 7 -0.000002057 0.000000751 0.000000655 6 7 -0.000002143 0.000001405 0.000001427 7 7 -0.000003028 0.000002080 0.000001923 8 7 0.000000525 -0.000000831 -0.000000644 9 7 0.000000126 0.000002063 0.000001246 10 6 -0.000002709 0.000002339 0.000001833 11 6 -0.000002235 0.000001309 0.000001047 12 6 -0.000001585 -0.000000433 0.000000037 13 6 0.000000248 -0.000000206 -0.000000124 14 6 0.000000728 -0.000001402 -0.000000901 15 6 0.000002355 -0.000001135 -0.000001121 16 6 0.000000236 -0.000001486 -0.000001207 17 6 -0.000000443 -0.000002479 -0.000001487 18 6 -0.000000045 -0.000001427 -0.000000840 19 6 0.000000162 0.000001443 0.000000948 20 6 0.000000061 -0.000000699 -0.000000323 21 6 -0.000000668 -0.000000983 -0.000000518 22 6 -0.000000610 -0.000000336 -0.000000114 23 6 -0.000000002 0.000000801 0.000000438 24 6 0.000000828 0.000001127 0.000000572 25 6 0.000000810 0.000000392 0.000000157 26 6 0.000000427 0.000000189 0.000000028 27 6 0.000001195 0.000001257 0.000000547 28 6 0.000001530 0.000001489 0.000000746 29 6 0.000001084 0.000000836 0.000000326 30 6 0.000000460 -0.000000262 -0.000000292 31 6 0.000000120 -0.000000611 -0.000000305 32 1 -0.000003059 0.000003079 0.000002457 33 1 -0.000002316 0.000000627 0.000000839 34 1 0.000000531 0.000000461 0.000000225 35 1 0.000000354 -0.000001992 -0.000001345 36 1 -0.000000656 -0.000003147 -0.000001856 37 1 -0.000001289 -0.000001810 -0.000000959 38 1 -0.000001208 -0.000000603 -0.000000196 39 1 0.000001383 0.000001949 0.000001018 40 1 0.000001328 0.000000717 0.000000197 41 1 0.000001450 0.000001828 0.000000905 42 1 0.000001355 0.000001084 0.000000456 43 1 0.000000139 -0.000000872 -0.000000582 44 1 -0.000001835 -0.000000974 -0.000000417 45 1 -0.000001747 -0.000000609 -0.000000057 46 1 0.000002704 -0.000000455 -0.000000746 47 1 0.000002729 -0.000001963 -0.000001704 48 1 0.000002602 -0.000001000 -0.000001074 ------------------------------------------------------------------- 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 0.000000204 RMS 0.000000050 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= 4.87D-11 DEPred=-1.32D-11 R=-3.69D+00 Trust test=-3.69D+00 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-4.46914505D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278069D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89459 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82475 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09594 -0.00000 0.00000 -0.00001 -0.00001 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00001 0.00001 2.59041 D16 0.54157 0.00000 0.00000 0.00001 0.00001 0.54158 D17 1.48099 -0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70725 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94594 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10195 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06660 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09438 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11688 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14163 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33833 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80525 D65 -1.81009 -0.00000 0.00000 -0.00001 -0.00001 -1.81010 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27575 -0.00000 0.00000 -0.00001 -0.00001 0.27574 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86784 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85480 -0.00000 0.00000 -0.00003 -0.00003 2.85477 D74 -0.28465 -0.00000 0.00000 -0.00003 -0.00003 -0.28468 D75 -0.29982 -0.00000 0.00000 -0.00003 -0.00003 -0.29985 D76 2.84392 -0.00000 0.00000 -0.00003 -0.00003 2.84389 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02811 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.260451D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995282 7.984994 6.707001 2 9 0 -2.013256 10.796953 2.824107 3 9 0 2.465007 9.474911 0.055340 4 8 0 1.049351 8.394186 4.508636 5 7 0 1.082627 11.161262 5.094712 6 7 0 2.109827 10.877155 5.921977 7 7 0 2.698286 12.493231 4.451691 8 7 0 -0.529508 7.361454 6.476907 9 7 0 3.814718 4.262526 11.911967 10 6 0 3.050877 11.702733 5.498305 11 6 0 1.451400 12.117212 4.223885 12 6 0 -0.144339 10.404386 5.144985 13 6 0 -0.083826 9.167762 4.205479 14 6 0 -1.387558 8.322384 4.373126 15 6 0 -1.376790 7.100104 3.447924 16 6 0 -1.519748 7.874608 5.800607 17 6 0 -2.201344 7.297038 8.062450 18 6 0 -0.888212 7.035641 7.764945 19 6 0 3.015735 4.734954 11.210631 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089910 6.416696 10.052586 22 6 0 0.857142 5.851895 10.892021 23 6 0 2.034202 5.314797 10.349164 24 6 0 2.251415 5.349799 8.964341 25 6 0 1.294769 5.913917 8.134130 26 6 0 0.063575 9.644275 2.769433 27 6 0 1.204423 9.322828 2.034226 28 6 0 1.351659 9.799484 0.739532 29 6 0 0.395583 10.598719 0.128778 30 6 0 -0.747996 10.925729 0.851695 31 6 0 -0.893003 10.448033 2.145214 32 1 0 4.024822 11.739417 5.967470 33 1 0 0.788529 12.504028 3.463089 34 1 0 0.848975 7.941035 5.352921 35 1 0 -2.242247 8.957263 4.125856 36 1 0 -2.739489 7.104879 8.980150 37 1 0 -0.985583 6.851396 10.484967 38 1 0 0.697387 5.831413 11.965106 39 1 0 3.163164 4.933121 8.548625 40 1 0 1.454053 5.936103 7.061424 41 1 0 1.973108 8.705235 2.482057 42 1 0 0.544974 10.954413 -0.884949 43 1 0 -1.528244 11.547344 0.425290 44 1 0 -0.975346 11.056834 4.874949 45 1 0 -0.275455 10.079374 6.178278 46 1 0 -0.498774 6.482914 3.651685 47 1 0 -2.274101 6.495434 3.601927 48 1 0 -1.346554 7.413053 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893705 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621612 4.241520 4.796238 0.000000 5 N 5.414563 3.856535 5.490904 2.828657 0.000000 6 N 5.919712 5.157814 6.042341 3.047504 1.349156 7 N 7.604428 5.265454 5.337844 4.418642 2.190427 8 N 2.553779 5.229446 7.393940 2.726430 4.352928 9 N 9.344760 12.619557 13.021916 8.917801 10.076301 10 C 7.199900 5.798036 5.910356 3.991495 2.080886 11 C 6.558511 3.963117 5.038444 3.755482 1.344683 12 C 4.052311 3.005567 5.794575 2.422961 1.442510 13 C 4.016606 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900326 2.441730 3.831674 15 C 3.744880 3.802752 5.648782 2.947188 5.025300 16 C 1.735204 4.200381 7.172680 2.922229 4.251204 17 C 1.714895 6.302779 9.520073 4.939671 5.875727 18 C 2.541705 6.310711 8.753978 4.025337 5.294818 19 C 8.183995 11.505319 12.133055 7.885010 9.079582 20 C 3.979910 7.584071 9.423501 4.682785 5.989992 21 C 4.700392 8.668150 10.762213 5.995312 6.961772 22 C 6.075004 9.888580 11.538854 6.873703 7.864414 23 C 6.759512 10.151966 11.111029 6.675652 7.918075 24 C 6.290283 9.249939 9.820004 5.528702 7.079067 25 C 4.972987 7.936209 8.906009 4.399565 6.067759 26 C 5.254927 2.375896 3.627928 2.357818 2.957472 27 C 6.423562 3.626350 2.351210 2.647476 3.572290 28 C 7.602562 4.082040 1.346480 4.033906 4.571040 29 C 7.848728 3.620304 2.356024 4.946771 5.044699 30 C 6.926963 2.346885 3.614200 4.797123 4.627078 31 C 5.594286 1.355584 4.073177 3.684670 3.620960 32 H 7.995277 6.872216 6.520299 4.708736 3.122896 33 H 6.727693 3.342514 4.857868 4.248764 2.133473 34 H 4.075999 4.769018 5.747061 0.978935 3.239001 35 H 2.859139 2.265269 6.244621 3.361279 4.105007 36 H 2.450968 7.214963 10.599815 6.001005 6.794074 37 H 4.426846 8.678266 11.294535 6.499053 7.204671 38 H 6.776532 10.749978 12.579431 7.892441 8.703907 39 H 7.115614 9.692778 9.656665 5.724394 7.419427 40 H 4.911228 7.321540 7.913938 3.566887 5.595373 41 H 6.561539 4.514795 2.592937 2.248800 3.694725 42 H 8.887551 4.508484 2.599922 5.991654 6.007346 43 H 7.369018 2.559814 4.514188 5.767159 5.363694 44 H 4.107645 2.313169 6.129204 3.365008 2.072306 45 H 3.473245 3.845170 6.735420 2.717108 2.046701 46 H 4.221818 4.646447 5.538027 2.604615 5.144910 47 H 3.518576 4.379054 6.626817 3.933537 5.938517 48 H 4.646178 3.474806 4.927619 3.338423 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431048 6.391814 0.000000 9 N 9.085150 11.164527 7.616793 0.000000 10 C 1.321610 1.358165 5.711700 9.852674 0.000000 11 C 2.203357 1.322123 5.622929 11.242241 2.086688 12 C 2.430739 3.595059 3.343920 9.959348 3.466979 13 C 3.268104 4.342754 2.936113 9.932268 4.233656 14 C 4.599728 5.839200 2.466886 10.018994 5.691440 15 C 5.704695 6.833711 3.156093 10.326840 6.707644 16 C 4.712095 6.398677 1.304333 8.879887 5.969635 17 C 5.998755 8.002773 2.305024 7.760158 7.319209 18 C 5.209798 7.322971 1.376178 6.856057 6.514278 19 C 8.155806 10.294412 6.471120 1.163372 9.010097 20 C 5.577827 7.807470 2.454856 5.389419 6.800965 21 C 6.465019 8.721717 3.724419 4.831549 7.651680 22 C 7.178008 9.432657 4.867731 3.509080 8.254511 23 C 7.109538 9.314027 5.075016 2.592271 8.085182 24 C 6.310918 8.461224 4.238822 3.509214 7.280955 25 C 5.494695 7.669263 2.858276 4.832110 6.598627 26 C 3.955461 4.229449 4.394130 11.252565 4.539600 27 C 4.283725 4.257607 5.156638 11.401319 4.590555 28 C 5.347329 4.780146 6.511547 12.710148 5.399594 29 C 6.047919 5.251589 7.185709 13.808743 6.091080 30 C 5.820418 5.224355 6.662942 13.694753 6.051955 31 C 4.844076 4.732867 5.331291 12.482492 5.326508 32 H 2.100660 2.150703 6.337823 9.554323 1.081679 33 H 3.230893 2.150493 6.104620 12.184569 3.146808 34 H 3.245670 4.995463 1.870687 8.083820 4.361179 35 H 5.084544 6.084250 3.317759 10.924785 6.118691 36 H 6.862824 8.894418 3.349041 7.722186 8.172628 37 H 6.827091 9.044424 4.066044 5.637505 8.043337 38 H 7.998369 10.238888 5.828089 3.490270 9.046039 39 H 6.583339 8.611403 4.881049 3.490887 7.425948 40 H 5.112962 7.166223 2.511534 5.648129 6.184433 41 H 4.070502 4.330618 4.901802 10.585481 4.386837 42 H 6.984911 5.956881 8.262009 14.806541 6.898222 43 H 6.625578 5.913557 7.425713 14.613678 6.835787 44 H 3.262949 3.967109 4.052267 10.891600 4.125073 45 H 2.528184 4.201303 2.746054 9.134574 3.763262 46 H 5.591814 6.854568 2.958827 9.579593 6.576970 47 H 6.618228 7.837110 3.472622 10.541175 7.685545 48 H 6.028580 6.809862 4.157301 11.270441 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325134 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811380 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953196 2.505703 1.501892 2.481009 17 C 7.163184 4.732704 4.781183 3.914677 4.691750 18 C 6.620819 4.331971 4.226437 3.661897 4.345058 19 C 10.283944 8.883726 8.850380 8.888764 9.227558 20 C 7.323157 5.299769 5.225424 4.916013 5.463376 21 C 8.297305 6.323700 6.461970 6.129584 6.763480 22 C 9.169045 7.399768 7.522648 7.323796 7.871662 23 C 9.172325 7.598251 7.554882 7.514455 7.902486 24 C 8.301194 6.773179 6.532760 6.569447 6.830687 25 C 7.334536 5.583040 5.284158 5.209678 5.523115 26 C 3.186990 2.502847 1.520204 2.534761 3.001301 27 C 3.558678 3.558897 2.529422 3.631764 3.688049 28 C 4.185991 4.691687 3.804271 4.784155 4.697497 29 C 4.493381 5.048922 4.347064 5.135736 5.137932 30 C 4.198647 4.366754 3.844404 4.425711 4.665961 31 C 3.550107 3.092092 2.557060 3.118744 3.624876 32 H 3.131345 4.454289 5.157423 6.596355 7.553062 33 H 1.080664 2.847369 3.527438 4.801007 5.821617 34 H 4.367847 2.664208 1.921353 2.471336 3.047984 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081404 5.685951 5.839992 4.953252 5.697587 37 H 8.536325 6.468913 6.753568 6.299205 7.052295 38 H 10.000315 8.254370 8.482530 8.257729 8.857435 39 H 8.558311 7.242864 6.880265 7.044924 7.164087 40 H 6.801304 5.117924 4.578768 4.582143 4.735605 41 H 3.866230 3.802878 2.723067 3.875150 3.838119 42 H 5.317320 6.094078 5.431388 6.189476 6.109228 43 H 4.861312 5.049462 4.694528 5.099566 5.379331 44 H 2.727156 1.090495 2.193534 2.810509 4.225312 45 H 3.309753 1.091109 2.181672 2.753609 4.188534 46 H 5.989649 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768927 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716914 3.032128 2.500736 3.716767 1.403224 22 C 5.971891 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451131 2.424764 25 C 4.148632 3.760448 2.481928 3.717060 1.403020 26 C 3.850539 6.217348 5.715418 10.201495 6.704822 27 C 4.868683 7.214054 6.515481 10.418054 7.307862 28 C 6.128997 8.515351 7.874787 11.750001 8.692424 29 C 6.577151 8.977098 8.523773 12.808451 9.494578 30 C 5.864867 8.202110 7.933818 12.641160 9.044729 31 C 4.514114 6.830389 6.574635 11.406108 7.713062 32 H 6.760684 7.930247 7.035220 8.807468 7.110778 33 H 5.676589 7.563479 7.156862 11.195685 8.010057 34 H 2.411573 4.130463 3.107316 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824472 2.746864 2.727993 4.584371 2.163250 38 H 6.862316 5.077541 4.648186 2.673236 3.408985 39 H 6.175242 5.882382 4.631241 2.673440 3.409785 40 H 3.767089 4.026926 2.681442 4.593205 2.153046 41 H 4.889045 7.109843 6.235672 9.645632 6.838940 42 H 7.644929 10.048613 9.603721 13.823509 10.567167 43 H 6.510230 8.766093 8.639192 13.541787 9.826111 44 H 3.358538 5.079301 4.952742 9.799783 6.063228 45 H 2.559667 3.873054 3.486731 8.044833 4.416087 46 H 2.756277 4.797540 4.168462 8.517324 5.049755 47 H 2.702843 4.532563 4.420773 9.432605 5.596546 48 H 3.435154 5.726781 5.396694 10.188778 6.502491 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967756 8.999352 8.948746 7.848952 6.649164 27 C 8.626413 9.519901 9.267742 8.056528 6.988395 28 C 10.012709 10.904175 10.626538 9.394505 8.353499 29 C 10.779935 11.772544 11.621583 10.443297 9.318883 30 C 10.267466 11.363468 11.376515 10.290893 9.073313 31 C 8.911968 10.034647 10.110561 9.076334 7.823789 32 H 7.870867 8.303512 8.027300 7.276910 6.788524 33 H 9.013808 9.972192 10.032684 9.142581 8.093483 34 H 5.029112 5.919983 5.767524 4.660868 3.470312 35 H 6.798027 8.064151 8.383623 7.524476 6.151318 36 H 2.940065 4.261569 5.278893 5.290527 4.290615 37 H 1.085424 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150504 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173516 8.950667 8.566807 7.304547 6.340153 42 H 11.858484 12.838620 12.658134 11.460024 10.359179 43 H 11.003508 12.152394 12.248222 11.207621 9.956462 44 H 7.008766 8.164224 8.485009 7.726923 6.498098 45 H 5.334783 6.432242 6.740326 6.042855 4.862304 46 H 6.414288 7.393184 7.255115 6.088662 4.861365 47 H 6.810866 7.960169 8.092007 7.109729 5.797919 48 H 7.817831 8.910148 8.888494 7.764000 6.487885 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505319 5.409710 6.183888 6.968708 7.043652 33 H 3.030660 3.512072 3.879360 3.860342 3.416330 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762007 4.048220 5.009260 5.062525 4.102166 36 H 7.271775 8.289729 9.586771 10.019101 9.199822 37 H 8.272265 9.072989 10.446407 11.099581 10.462149 38 H 9.974970 10.538949 11.924226 12.763892 12.310527 39 H 8.074743 8.095900 9.377898 10.519141 10.509579 40 H 5.839962 6.066708 7.409623 8.421516 8.264752 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961397 4.031805 45 H 3.453183 4.464927 5.683819 6.108720 5.414064 46 H 3.329986 3.685399 4.785851 5.490956 5.257438 47 H 4.009112 4.748891 5.679453 6.002243 5.433258 48 H 2.665061 3.207687 3.966853 4.283288 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361000 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989126 4.939233 0.000000 35 H 2.822374 7.099865 4.712154 3.477652 0.000000 36 H 7.829594 8.735622 8.487384 5.170398 5.219459 37 H 9.082723 8.330947 9.187300 5.557950 6.815584 38 H 10.966895 9.052511 10.808162 6.942223 8.936791 39 H 9.373923 7.330108 9.424447 4.961406 8.060588 40 H 7.073564 6.440810 7.518549 2.702750 5.604249 41 H 3.371261 5.056075 4.098351 3.176404 4.531535 42 H 3.392062 7.725362 4.622344 6.934255 6.071686 43 H 2.137792 7.847878 3.938389 6.552723 4.573019 44 H 2.798013 5.163448 2.683090 3.642087 2.564055 45 H 4.096691 4.614387 3.792526 2.553047 3.056115 46 H 4.259934 7.311402 6.160075 2.614718 3.063811 47 H 4.433112 8.530626 6.745530 3.861262 2.517165 48 H 3.079325 7.764582 5.621798 3.716569 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726922 2.462430 0.000000 39 H 6.304289 4.964000 4.308053 0.000000 40 H 4.757451 4.302352 4.962821 2.477660 0.000000 41 H 8.185043 8.731388 9.990722 7.242122 5.376627 42 H 11.087236 12.184102 13.834459 11.493616 9.442177 43 H 9.715361 11.115013 13.068766 11.478059 9.187949 44 H 5.965134 7.011284 8.965119 8.253667 6.074910 45 H 4.771747 5.428784 7.244237 6.627713 4.575789 46 H 5.813793 6.860503 8.424264 6.308064 3.967223 47 H 5.432614 7.011649 8.900192 7.514951 5.116650 48 H 6.732036 8.111480 9.907128 8.017529 5.634202 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958045 4.510628 0.000000 45 H 4.539422 7.164354 6.068054 1.773115 0.000000 46 H 3.523768 6.454825 6.092445 4.758596 4.400917 47 H 4.916921 6.925441 6.014077 4.910572 4.845286 48 H 3.563209 5.188125 4.585723 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8430602407 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7886516194 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000013 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2789. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3586 3420. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2789. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2959 2757. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000314 -0.000002986 -0.000001820 2 9 -0.000000581 -0.000001597 -0.000000990 3 9 0.000002126 0.000002578 0.000001284 4 8 0.000000627 0.000000876 0.000000420 5 7 -0.000002121 0.000000541 0.000000914 6 7 -0.000002350 0.000001482 0.000001185 7 7 -0.000002630 0.000002166 0.000001860 8 7 0.000000400 -0.000000923 -0.000000688 9 7 0.000000159 0.000002047 0.000001289 10 6 -0.000002741 0.000002393 0.000001900 11 6 -0.000002473 0.000001032 0.000001177 12 6 -0.000001299 -0.000000324 -0.000000002 13 6 0.000000016 -0.000000173 -0.000000134 14 6 0.000000780 -0.000001234 -0.000000991 15 6 0.000002249 -0.000001203 -0.000001129 16 6 0.000000453 -0.000001741 -0.000001013 17 6 -0.000000351 -0.000002568 -0.000001596 18 6 0.000000054 -0.000001314 -0.000000869 19 6 0.000000076 0.000001500 0.000000861 20 6 0.000000041 -0.000000613 -0.000000468 21 6 -0.000000714 -0.000001037 -0.000000522 22 6 -0.000000671 -0.000000334 -0.000000088 23 6 0.000000191 0.000000706 0.000000476 24 6 0.000000816 0.000001132 0.000000634 25 6 0.000000775 0.000000470 0.000000122 26 6 0.000000557 0.000000126 0.000000019 27 6 0.000001159 0.000001206 0.000000602 28 6 0.000001414 0.000001588 0.000000702 29 6 0.000001125 0.000000787 0.000000345 30 6 0.000000430 -0.000000273 -0.000000210 31 6 0.000000202 -0.000000536 -0.000000496 32 1 -0.000003007 0.000003064 0.000002442 33 1 -0.000002349 0.000000711 0.000000763 34 1 0.000000580 0.000000446 0.000000176 35 1 0.000000352 -0.000002031 -0.000001314 36 1 -0.000000712 -0.000003101 -0.000001875 37 1 -0.000001280 -0.000001859 -0.000000948 38 1 -0.000001221 -0.000000619 -0.000000178 39 1 0.000001393 0.000001987 0.000001017 40 1 0.000001347 0.000000731 0.000000262 41 1 0.000001463 0.000001812 0.000000922 42 1 0.000001354 0.000001080 0.000000466 43 1 0.000000145 -0.000000876 -0.000000569 44 1 -0.000001858 -0.000001082 -0.000000293 45 1 -0.000001687 -0.000000627 -0.000000153 46 1 0.000002734 -0.000000457 -0.000000737 47 1 0.000002741 -0.000001959 -0.000001695 48 1 0.000002599 -0.000000998 -0.000001061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003101 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 0.000000215 RMS 0.000000041 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= -4.82D-11 DEPred=-1.26D-11 R= 3.82D+00 Trust test= 3.82D+00 RLast= 6.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-2.31340139D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278081D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 -0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89459 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 -0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 -0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 -0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09593 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00000 -0.00000 2.59040 D16 0.54158 -0.00000 0.00000 -0.00000 -0.00000 0.54157 D17 1.48100 0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94594 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06660 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09438 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11688 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 -0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 -0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33833 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80525 0.00000 0.00000 0.00000 0.00000 -0.80525 D65 -1.81010 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00000 0.00000 1.32951 D67 0.27574 0.00000 0.00000 0.00000 0.00000 0.27574 D68 -2.86784 0.00000 0.00000 0.00000 0.00000 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00002 0.00002 2.85479 D74 -0.28468 0.00000 0.00000 0.00002 0.00002 -0.28466 D75 -0.29985 0.00000 0.00000 0.00002 0.00002 -0.29983 D76 2.84389 0.00000 0.00000 0.00002 0.00002 2.84391 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.644774D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995286 7.984989 6.706999 2 9 0 -2.013256 10.796958 2.824107 3 9 0 2.465002 9.474907 0.055338 4 8 0 1.049348 8.394185 4.508634 5 7 0 1.082632 11.161256 5.094714 6 7 0 2.109829 10.877145 5.921980 7 7 0 2.698300 12.493213 4.451690 8 7 0 -0.529510 7.361455 6.476906 9 7 0 3.814725 4.262544 11.911970 10 6 0 3.050885 11.702715 5.498307 11 6 0 1.451411 12.117201 4.223885 12 6 0 -0.144337 10.404385 5.144986 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387561 8.322386 4.373126 15 6 0 -1.376798 7.100108 3.447923 16 6 0 -1.519751 7.874608 5.800606 17 6 0 -2.201348 7.297032 8.062448 18 6 0 -0.888214 7.035639 7.764944 19 6 0 3.015741 4.734969 11.210634 20 6 0 0.111599 6.450097 8.664308 21 6 0 -0.089920 6.416678 10.052584 22 6 0 0.857133 5.851881 10.892020 23 6 0 2.034205 5.314807 10.349165 24 6 0 2.251428 5.349828 8.964344 25 6 0 1.294780 5.913941 8.134133 26 6 0 0.063572 9.644276 2.769432 27 6 0 1.204419 9.322826 2.034224 28 6 0 1.351656 9.799483 0.739531 29 6 0 0.395581 10.598720 0.128777 30 6 0 -0.747997 10.925733 0.851695 31 6 0 -0.893005 10.448036 2.145213 32 1 0 4.024830 11.739394 5.967472 33 1 0 0.788544 12.504020 3.463088 34 1 0 0.848972 7.941035 5.352919 35 1 0 -2.242250 8.957268 4.125858 36 1 0 -2.739493 7.104872 8.980147 37 1 0 -0.985602 6.851360 10.484964 38 1 0 0.697370 5.831385 11.965103 39 1 0 3.163186 4.933167 8.548630 40 1 0 1.454072 5.936140 7.061428 41 1 0 1.973102 8.705231 2.482055 42 1 0 0.544973 10.954414 -0.884950 43 1 0 -1.528244 11.547350 0.425290 44 1 0 -0.975342 11.056836 4.874953 45 1 0 -0.275453 10.079371 6.178278 46 1 0 -0.498782 6.482917 3.651680 47 1 0 -2.274109 6.495438 3.601927 48 1 0 -1.346564 7.413058 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893711 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621614 4.241521 4.796236 0.000000 5 N 5.414568 3.856539 5.490904 2.828653 0.000000 6 N 5.919715 5.157818 6.042343 3.047500 1.349156 7 N 7.604434 5.265460 5.337838 4.418633 2.190427 8 N 2.553779 5.229448 7.393938 2.726430 4.352923 9 N 9.344761 12.619556 13.021913 8.917800 10.076286 10 C 7.199904 5.798041 5.910356 3.991488 2.080886 11 C 6.558518 3.963123 5.038439 3.755474 1.344683 12 C 4.052317 3.005571 5.794575 2.422959 1.442509 13 C 4.016608 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744876 3.802753 5.648781 2.947190 5.025300 16 C 1.735205 4.200385 7.172679 2.922229 4.251204 17 C 1.714895 6.302784 9.520072 4.939673 5.875729 18 C 2.541705 6.310714 8.753977 4.025338 5.294815 19 C 8.183996 11.505319 12.133052 7.885009 9.079568 20 C 3.979910 7.584073 9.423500 4.682786 5.989985 21 C 4.700392 8.668158 10.762217 5.995319 6.961779 22 C 6.075004 9.888587 11.538857 6.873709 7.864417 23 C 6.759514 10.151967 11.111026 6.675651 7.918062 24 C 6.290285 9.249934 9.819994 5.528695 7.079041 25 C 4.972989 7.936205 8.906000 4.399556 6.067733 26 C 5.254929 2.375896 3.627928 2.357817 2.957473 27 C 6.423563 3.626350 2.351210 2.647475 3.572290 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848731 3.620304 2.356024 4.946770 5.044702 30 C 6.926967 2.346885 3.614200 4.797122 4.627081 31 C 5.594290 1.355584 4.073177 3.684670 3.620963 32 H 7.995279 6.872221 6.520299 4.708729 3.122896 33 H 6.727702 3.342520 4.857859 4.248756 2.133473 34 H 4.076001 4.769019 5.747059 0.978935 3.238995 35 H 2.859139 2.265272 6.244623 3.361279 4.105008 36 H 2.450967 7.214968 10.599814 6.001007 6.794077 37 H 4.426845 8.678280 11.294546 6.499065 7.204692 38 H 6.776531 10.749987 12.579438 7.892450 8.703918 39 H 7.115616 9.692769 9.656650 5.724380 7.419389 40 H 4.911231 7.321531 7.913921 3.566868 5.595334 41 H 6.561539 4.514795 2.592937 2.248798 3.694724 42 H 8.887554 4.508484 2.599922 5.991653 6.007349 43 H 7.369023 2.559813 4.514188 5.767159 5.363698 44 H 4.107653 2.313174 6.129206 3.365007 2.072307 45 H 3.473251 3.845173 6.735419 2.717106 2.046700 46 H 4.221816 4.646446 5.538023 2.604616 5.144907 47 H 3.518569 4.379055 6.626817 3.933538 5.938516 48 H 4.646174 3.474805 4.927620 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431042 6.391807 0.000000 9 N 9.085130 11.164502 7.616794 0.000000 10 C 1.321610 1.358164 5.711692 9.852648 0.000000 11 C 2.203357 1.322124 5.622924 11.242222 2.086688 12 C 2.430738 3.595059 3.343918 9.959340 3.466979 13 C 3.268104 4.342751 2.936113 9.932266 4.233654 14 C 4.599726 5.839198 2.466887 10.018996 5.691438 15 C 5.704694 6.833707 3.156096 10.326847 6.707641 16 C 4.712093 6.398675 1.304333 8.879888 5.969632 17 C 5.998755 8.002776 2.305024 7.760159 7.319209 18 C 5.209793 7.322967 1.376178 6.856057 6.514272 19 C 8.155787 10.294389 6.471121 1.163372 9.010072 20 C 5.577817 7.807459 2.454857 5.389419 6.800953 21 C 6.465025 8.721723 3.724421 4.831549 7.651685 22 C 7.178009 9.432657 4.867732 3.509080 8.254510 23 C 7.109521 9.314008 5.075017 2.592271 8.085161 24 C 6.310884 8.461188 4.238822 3.509214 7.280915 25 C 5.494663 7.669229 2.858274 4.832110 6.598590 26 C 3.955463 4.229447 4.394130 11.252563 4.539600 27 C 4.283728 4.257602 5.156637 11.401317 4.590554 28 C 5.347332 4.780142 6.511547 12.710146 5.399595 29 C 6.047923 5.251590 7.185710 13.808740 6.091084 30 C 5.820423 5.224358 6.662943 13.694751 6.051959 31 C 4.844080 4.732869 5.331292 12.482491 5.326512 32 H 2.100660 2.150703 6.337814 9.554291 1.081679 33 H 3.230893 2.150493 6.104616 12.184552 3.146808 34 H 3.245664 4.995453 1.870688 8.083819 4.361169 35 H 5.084543 6.084251 3.317759 10.924785 6.118692 36 H 6.862824 8.894422 3.349041 7.722188 8.172629 37 H 6.827112 9.044447 4.066047 5.637504 8.043359 38 H 7.998379 10.238898 5.828091 3.490270 9.046048 39 H 6.583291 8.611349 4.881048 3.490887 7.425892 40 H 5.112913 7.166173 2.511531 5.648129 6.184379 41 H 4.070503 4.330610 4.901800 10.585478 4.386833 42 H 6.984916 5.956882 8.262009 14.806538 6.898226 43 H 6.625583 5.913563 7.425715 14.613676 6.835793 44 H 3.262949 3.967112 4.052266 10.891591 4.125074 45 H 2.528182 4.201303 2.746050 9.134564 3.763261 46 H 5.591812 6.854561 2.958830 9.579603 6.576965 47 H 6.618226 7.837107 3.472623 10.541182 7.685542 48 H 6.028581 6.809860 4.157304 11.270449 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325131 1.554211 0.000000 14 C 4.741589 2.544817 1.562845 0.000000 15 C 5.811378 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953197 2.505704 1.501892 2.481009 17 C 7.163187 4.732707 4.781185 3.914677 4.691749 18 C 6.620817 4.331971 4.226438 3.661897 4.345060 19 C 10.283926 8.883718 8.850378 8.888765 9.227565 20 C 7.323150 5.299766 5.225424 4.916013 5.463379 21 C 8.297313 6.323708 6.461976 6.129587 6.763481 22 C 9.169047 7.399772 7.522653 7.323798 7.871664 23 C 9.172310 7.598245 7.554880 7.514457 7.902492 24 C 8.301164 6.773163 6.532752 6.569447 6.830696 25 C 7.334508 5.583023 5.284150 5.209677 5.523123 26 C 3.186987 2.502848 1.520204 2.534762 3.001301 27 C 3.558673 3.558898 2.529422 3.631763 3.688048 28 C 4.185988 4.691688 3.804271 4.784155 4.697496 29 C 4.493381 5.048924 4.347065 5.135737 5.137932 30 C 4.198649 4.366756 3.844404 4.425713 4.665961 31 C 3.550109 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596352 7.553058 33 H 1.080664 2.847370 3.527434 4.801007 5.821615 34 H 4.367839 2.664206 1.921353 2.471337 3.047987 35 H 4.861885 2.744815 2.170122 1.093028 2.158158 36 H 8.081408 5.685955 5.839994 4.953252 5.697585 37 H 8.536348 6.468931 6.753580 6.299210 7.052294 38 H 10.000326 8.254380 8.482538 8.257732 8.857437 39 H 8.558268 7.242839 6.880252 7.044923 7.164098 40 H 6.801262 5.117897 4.578752 4.582141 4.735617 41 H 3.866222 3.802877 2.723067 3.875150 3.838118 42 H 5.317321 6.094080 5.431388 6.189477 6.109228 43 H 4.861316 5.049465 4.694528 5.099568 5.379331 44 H 2.727159 1.090495 2.193534 2.810511 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989644 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226048 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850540 6.217349 5.715419 10.201494 6.704822 27 C 4.868683 7.214054 6.515480 10.418052 7.307861 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977100 8.523774 12.808449 9.494578 30 C 5.864869 8.202113 7.933820 12.641158 9.044730 31 C 4.514116 6.830392 6.574637 11.406107 7.713063 32 H 6.760680 7.930246 7.035212 8.807439 7.110764 33 H 5.676590 7.563484 7.156861 11.195670 8.010052 34 H 2.411574 4.130465 3.107317 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611673 2.942314 37 H 4.824474 2.746860 2.727994 4.584371 2.163250 38 H 6.862317 5.077539 4.648187 2.673236 3.408985 39 H 6.175242 5.882385 4.631241 2.673440 3.409786 40 H 3.767088 4.026930 2.681443 4.593204 2.153046 41 H 4.889044 7.109842 6.235671 9.645630 6.838939 42 H 7.644930 10.048614 9.603722 13.823507 10.567167 43 H 6.510233 8.766097 8.639195 13.541786 9.826112 44 H 3.358540 5.079305 4.952742 9.799775 6.063225 45 H 2.559667 3.873058 3.486730 8.044824 4.416083 46 H 2.756278 4.797540 4.168465 8.517334 5.049760 47 H 2.702842 4.532559 4.420772 9.432612 5.596548 48 H 3.435153 5.726779 5.396695 10.188785 6.502495 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793627 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967763 8.999357 8.948745 7.848944 6.649157 27 C 8.626419 9.519906 9.267740 8.056519 6.988387 28 C 10.012715 10.904180 10.626536 9.394497 8.353491 29 C 10.779941 11.772549 11.621582 10.443289 9.318875 30 C 10.267472 11.363473 11.376514 10.290886 9.073307 31 C 8.911975 10.034652 10.110560 9.076328 7.823783 32 H 7.870871 8.303510 8.027275 7.276864 6.788482 33 H 9.013816 9.972195 10.032672 9.142555 8.093459 34 H 5.029118 5.919989 5.767523 4.660861 3.470303 35 H 6.798029 8.064152 8.383623 7.524474 6.151316 36 H 2.940062 4.261568 5.278895 5.290531 4.290619 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173521 8.950671 8.566805 7.304538 6.340143 42 H 11.858490 12.838625 12.658133 11.460016 10.359171 43 H 11.003515 12.152399 12.248221 11.207615 9.956456 44 H 7.008773 8.164227 8.485002 7.726908 6.498083 45 H 5.334790 6.432246 6.740319 6.042837 4.862285 46 H 6.414291 7.393188 7.255123 6.088674 4.861376 47 H 6.810863 7.960169 8.092013 7.109741 5.797930 48 H 7.817833 8.910152 8.888500 7.764008 6.487893 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505319 5.409710 6.183889 6.968712 7.043657 33 H 3.030656 3.512064 3.879353 3.860339 3.416331 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762009 4.048221 5.009262 5.062527 4.102169 36 H 7.271776 8.289729 9.586771 10.019103 9.199825 37 H 8.272277 9.073000 10.446419 11.099594 10.462162 38 H 9.974978 10.538956 11.924234 12.763901 12.310536 39 H 8.074731 8.095886 9.377884 10.519128 10.509567 40 H 5.839947 6.066692 7.409608 8.421502 8.264740 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978428 4.908928 4.961400 4.031808 45 H 3.453184 4.464926 5.683819 6.108721 5.414066 46 H 3.329984 3.685396 4.785848 5.490953 5.257436 47 H 4.009112 4.748891 5.679454 6.002245 5.433259 48 H 2.665062 3.207688 3.966854 4.283288 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361004 0.000000 33 H 2.965041 4.162949 0.000000 34 H 4.428195 4.989116 4.939225 0.000000 35 H 2.822377 7.099864 4.712158 3.477652 0.000000 36 H 7.829597 8.735621 8.487390 5.170400 5.219458 37 H 9.082736 8.330969 9.187323 5.557962 6.815587 38 H 10.966904 9.052520 10.808174 6.942231 8.936793 39 H 9.373911 7.330043 9.424409 4.961393 8.060585 40 H 7.073552 6.440752 7.518512 2.702730 5.604247 41 H 3.371261 5.056072 4.098341 3.176402 4.531535 42 H 3.392062 7.725367 4.622341 6.934254 6.071689 43 H 2.137792 7.847884 3.938392 6.552724 4.573023 44 H 2.798017 5.163449 2.683095 3.642086 2.564057 45 H 4.096693 4.614385 3.792528 2.553044 3.056114 46 H 4.259933 7.311396 6.160069 2.614721 3.063811 47 H 4.433114 8.530622 6.745530 3.861264 2.517166 48 H 3.079325 7.764581 5.621796 3.716572 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324838 0.000000 38 H 4.726918 2.462429 0.000000 39 H 6.304294 4.963999 4.308053 0.000000 40 H 4.757458 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731399 9.990730 7.242107 5.376608 42 H 11.087238 12.184114 13.834468 11.493602 9.442164 43 H 9.715365 11.115026 13.068775 11.478048 9.187938 44 H 5.965138 7.011302 8.965128 8.253644 6.074887 45 H 4.771751 5.428804 7.244247 6.627687 4.575760 46 H 5.813792 6.860503 8.424267 6.308079 3.967239 47 H 5.432609 7.011641 8.900188 7.514967 5.116668 48 H 6.732034 8.111480 9.907130 8.017540 5.634213 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958048 4.510632 0.000000 45 H 4.539420 7.164356 6.068057 1.773115 0.000000 46 H 3.523765 6.454822 6.092443 4.758597 4.400916 47 H 4.916920 6.925442 6.014079 4.910574 4.845285 48 H 3.563210 5.188126 4.585722 4.419878 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432621835 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888535602 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000004 -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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3192. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2793 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3192. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2390 71. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000141 -0.000003037 -0.000001888 2 9 -0.000000479 -0.000001648 -0.000000886 3 9 0.000002107 0.000002591 0.000001287 4 8 0.000000629 0.000000631 0.000000351 5 7 -0.000001991 0.000000791 0.000000753 6 7 -0.000002223 0.000001394 0.000001353 7 7 -0.000002937 0.000002140 0.000001880 8 7 0.000000483 -0.000000834 -0.000000639 9 7 0.000000176 0.000002033 0.000001291 10 6 -0.000002743 0.000002312 0.000001889 11 6 -0.000002378 0.000001174 0.000001033 12 6 -0.000001500 -0.000000362 0.000000011 13 6 0.000000173 -0.000000208 -0.000000133 14 6 0.000000777 -0.000001346 -0.000000945 15 6 0.000002325 -0.000001149 -0.000001133 16 6 0.000000332 -0.000001579 -0.000001141 17 6 -0.000000386 -0.000002499 -0.000001518 18 6 -0.000000021 -0.000001418 -0.000000851 19 6 -0.000000018 0.000001551 0.000000795 20 6 0.000000043 -0.000000668 -0.000000394 21 6 -0.000000665 -0.000001003 -0.000000490 22 6 -0.000000553 -0.000000358 -0.000000139 23 6 0.000000115 0.000000736 0.000000500 24 6 0.000000801 0.000001128 0.000000673 25 6 0.000000820 0.000000404 0.000000153 26 6 0.000000441 0.000000165 0.000000007 27 6 0.000001183 0.000001246 0.000000565 28 6 0.000001473 0.000001519 0.000000746 29 6 0.000001113 0.000000825 0.000000318 30 6 0.000000448 -0.000000263 -0.000000261 31 6 0.000000136 -0.000000618 -0.000000346 32 1 -0.000003032 0.000003078 0.000002465 33 1 -0.000002303 0.000000658 0.000000838 34 1 0.000000530 0.000000463 0.000000196 35 1 0.000000356 -0.000001988 -0.000001346 36 1 -0.000000681 -0.000003134 -0.000001853 37 1 -0.000001296 -0.000001818 -0.000000954 38 1 -0.000001224 -0.000000596 -0.000000209 39 1 0.000001368 0.000001962 0.000001005 40 1 0.000001330 0.000000715 0.000000212 41 1 0.000001447 0.000001831 0.000000903 42 1 0.000001354 0.000001084 0.000000456 43 1 0.000000137 -0.000000872 -0.000000579 44 1 -0.000001845 -0.000000995 -0.000000379 45 1 -0.000001733 -0.000000622 -0.000000087 46 1 0.000002715 -0.000000453 -0.000000740 47 1 0.000002734 -0.000001961 -0.000001700 48 1 0.000002603 -0.000000999 -0.000001072 ------------------------------------------------------------------- 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 0.000000187 RMS 0.000000041 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= 3.37D-11 DEPred=-4.64D-12 R=-7.24D+00 Trust test=-7.24D+00 RLast= 3.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-2.79706694D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278073D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001771 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 -0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 -0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 -0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09593 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59041 D16 0.54157 0.00000 0.00000 0.00000 0.00000 0.54158 D17 1.48099 0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94594 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06660 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09438 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11688 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28468 D75 -0.29983 -0.00000 0.00000 -0.00002 -0.00002 -0.29985 D76 2.84391 -0.00000 0.00000 -0.00002 -0.00002 2.84388 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.139105D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995281 7.984996 6.707001 2 9 0 -2.013257 10.796950 2.824105 3 9 0 2.465010 9.474914 0.055342 4 8 0 1.049351 8.394186 4.508637 5 7 0 1.082625 11.161262 5.094713 6 7 0 2.109824 10.877156 5.921979 7 7 0 2.698283 12.493233 4.451694 8 7 0 -0.529508 7.361452 6.476906 9 7 0 3.814718 4.262524 11.911965 10 6 0 3.050874 11.702734 5.498308 11 6 0 1.451398 12.117213 4.223887 12 6 0 -0.144341 10.404385 5.144985 13 6 0 -0.083827 9.167761 4.205479 14 6 0 -1.387558 8.322382 4.373125 15 6 0 -1.376788 7.100103 3.447924 16 6 0 -1.519748 7.874607 5.800606 17 6 0 -2.201343 7.297040 8.062451 18 6 0 -0.888211 7.035642 7.764945 19 6 0 3.015735 4.734953 11.210630 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089906 6.416703 10.052586 22 6 0 0.857146 5.851902 10.892021 23 6 0 2.034202 5.314796 10.349163 24 6 0 2.251412 5.349791 8.964339 25 6 0 1.294766 5.913909 8.134129 26 6 0 0.063576 9.644275 2.769433 27 6 0 1.204424 9.322829 2.034226 28 6 0 1.351661 9.799486 0.739533 29 6 0 0.395585 10.598720 0.128778 30 6 0 -0.747996 10.925729 0.851695 31 6 0 -0.893003 10.448032 2.145213 32 1 0 4.024819 11.739418 5.967474 33 1 0 0.788527 12.504028 3.463091 34 1 0 0.848974 7.941035 5.352921 35 1 0 -2.242247 8.957261 4.125854 36 1 0 -2.739487 7.104883 8.980152 37 1 0 -0.985575 6.851409 10.484968 38 1 0 0.697394 5.831426 11.965106 39 1 0 3.163157 4.933106 8.548622 40 1 0 1.454047 5.936090 7.061422 41 1 0 1.973109 8.705237 2.482058 42 1 0 0.544976 10.954414 -0.884949 43 1 0 -1.528244 11.547343 0.425289 44 1 0 -0.975348 11.056833 4.874949 45 1 0 -0.275458 10.079374 6.178277 46 1 0 -0.498773 6.482913 3.651685 47 1 0 -2.274099 6.495432 3.601926 48 1 0 -1.346552 7.413051 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893704 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621611 4.241520 4.796238 0.000000 5 N 5.414559 3.856536 5.490903 2.828657 0.000000 6 N 5.919708 5.157814 6.042340 3.047503 1.349156 7 N 7.604425 5.265456 5.337843 4.418642 2.190427 8 N 2.553779 5.229446 7.393939 2.726430 4.352928 9 N 9.344760 12.619557 13.021914 8.917800 10.076301 10 C 7.199896 5.798037 5.910355 3.991495 2.080886 11 C 6.558507 3.963119 5.038444 3.755482 1.344683 12 C 4.052308 3.005568 5.794574 2.422961 1.442510 13 C 4.016604 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900327 2.441730 3.831674 15 C 3.744882 3.802752 5.648783 2.947188 5.025300 16 C 1.735204 4.200381 7.172680 2.922229 4.251204 17 C 1.714895 6.302778 9.520072 4.939670 5.875723 18 C 2.541705 6.310710 8.753977 4.025336 5.294816 19 C 8.183995 11.505319 12.133053 7.885009 9.079582 20 C 3.979910 7.584071 9.423501 4.682784 5.989991 21 C 4.700392 8.668148 10.762209 5.995308 6.961765 22 C 6.075005 9.888579 11.538850 6.873700 7.864409 23 C 6.759512 10.151967 11.111027 6.675651 7.918074 24 C 6.290283 9.249941 9.820005 5.528704 7.079072 25 C 4.972986 7.936211 8.906011 4.399567 6.067764 26 C 5.254926 2.375896 3.627928 2.357818 2.957472 27 C 6.423562 3.626350 2.351210 2.647476 3.572289 28 C 7.602562 4.082040 1.346480 4.033906 4.571040 29 C 7.848728 3.620304 2.356024 4.946771 5.044699 30 C 6.926962 2.346885 3.614200 4.797123 4.627078 31 C 5.594285 1.355584 4.073177 3.684670 3.620961 32 H 7.995273 6.872217 6.520298 4.708735 3.122896 33 H 6.727690 3.342516 4.857867 4.248764 2.133473 34 H 4.075998 4.769018 5.747061 0.978935 3.239001 35 H 2.859139 2.265269 6.244622 3.361279 4.105007 36 H 2.450968 7.214962 10.599814 6.001004 6.794070 37 H 4.426846 8.678263 11.294530 6.499047 7.204660 38 H 6.776532 10.749975 12.579426 7.892436 8.703899 39 H 7.115614 9.692782 9.656668 5.724398 7.419436 40 H 4.911227 7.321544 7.913942 3.566893 5.595384 41 H 6.561539 4.514795 2.592937 2.248800 3.694724 42 H 8.887551 4.508484 2.599922 5.991654 6.007346 43 H 7.369018 2.559814 4.514188 5.767159 5.363694 44 H 4.107642 2.313170 6.129203 3.365008 2.072306 45 H 3.473241 3.845170 6.735419 2.717108 2.046701 46 H 4.221820 4.646447 5.538028 2.604615 5.144909 47 H 3.518579 4.379053 6.626819 3.933537 5.938517 48 H 4.646180 3.474806 4.927620 3.338423 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431048 6.391814 0.000000 9 N 9.085150 11.164526 7.616793 0.000000 10 C 1.321610 1.358164 5.711700 9.852673 0.000000 11 C 2.203357 1.322123 5.622930 11.242240 2.086688 12 C 2.430738 3.595058 3.343921 9.959349 3.466979 13 C 3.268104 4.342754 2.936113 9.932267 4.233656 14 C 4.599727 5.839200 2.466886 10.018994 5.691440 15 C 5.704695 6.833711 3.156092 10.326839 6.707644 16 C 4.712094 6.398676 1.304333 8.879887 5.969634 17 C 5.998751 8.002770 2.305024 7.760158 7.319204 18 C 5.209796 7.322969 1.376178 6.856056 6.514276 19 C 8.155805 10.294411 6.471120 1.163372 9.010096 20 C 5.577825 7.807468 2.454856 5.389418 6.800963 21 C 6.465011 8.721709 3.724418 4.831549 7.651671 22 C 7.178001 9.432650 4.867730 3.509079 8.254503 23 C 7.109537 9.314027 5.075016 2.592271 8.085181 24 C 6.310924 8.461230 4.238823 3.509214 7.280961 25 C 5.494701 7.669269 2.858276 4.832110 6.598633 26 C 3.955461 4.229450 4.394130 11.252564 4.539600 27 C 4.283725 4.257607 5.156638 11.401318 4.590554 28 C 5.347328 4.780146 6.511547 12.710147 5.399594 29 C 6.047918 5.251590 7.185709 13.808742 6.091081 30 C 5.820419 5.224356 6.662942 13.694752 6.051956 31 C 4.844077 4.732868 5.331291 12.482492 5.326509 32 H 2.100660 2.150703 6.337823 9.554322 1.081679 33 H 3.230893 2.150493 6.104620 12.184568 3.146808 34 H 3.245670 4.995464 1.870687 8.083820 4.361179 35 H 5.084543 6.084251 3.317759 10.924784 6.118692 36 H 6.862819 8.894413 3.349041 7.722185 8.172622 37 H 6.827078 9.044411 4.066043 5.637505 8.043323 38 H 7.998358 10.238877 5.828088 3.490270 9.046027 39 H 6.583349 8.611413 4.881050 3.490886 7.425960 40 H 5.112974 7.166235 2.511535 5.648129 6.184445 41 H 4.070501 4.330618 4.901801 10.585479 4.386836 42 H 6.984911 5.956882 8.262009 14.806539 6.898223 43 H 6.625578 5.913559 7.425713 14.613677 6.835788 44 H 3.262949 3.967109 4.052268 10.891601 4.125073 45 H 2.528184 4.201302 2.746055 9.134575 3.763262 46 H 5.591813 6.854569 2.958825 9.579591 6.576970 47 H 6.618227 7.837111 3.472621 10.541173 7.685545 48 H 6.028580 6.809863 4.157300 11.270439 6.879825 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325134 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953195 2.505703 1.501892 2.481009 17 C 7.163180 4.732701 4.781182 3.914677 4.691752 18 C 6.620818 4.331970 4.226436 3.661897 4.345058 19 C 10.283943 8.883726 8.850379 8.888763 9.227557 20 C 7.323156 5.299769 5.225424 4.916013 5.463376 21 C 8.297299 6.323695 6.461967 6.129583 6.763481 22 C 9.169039 7.399764 7.522646 7.323795 7.871662 23 C 9.172324 7.598252 7.554881 7.514455 7.902485 24 C 8.301199 6.773183 6.532762 6.569447 6.830685 25 C 7.334541 5.583044 5.284161 5.209678 5.523113 26 C 3.186990 2.502847 1.520204 2.534761 3.001301 27 C 3.558678 3.558897 2.529422 3.631764 3.688050 28 C 4.185991 4.691687 3.804272 4.784155 4.697498 29 C 4.493381 5.048922 4.347064 5.135737 5.137933 30 C 4.198648 4.366754 3.844404 4.425712 4.665962 31 C 3.550108 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596355 7.553061 33 H 1.080664 2.847369 3.527438 4.801007 5.821618 34 H 4.367848 2.664208 1.921353 2.471336 3.047983 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081400 5.685948 5.839991 4.953253 5.697589 37 H 8.536314 6.468905 6.753563 6.299204 7.052296 38 H 10.000306 8.254364 8.482526 8.257727 8.857436 39 H 8.558320 7.242871 6.880269 7.044925 7.164084 40 H 6.801315 5.117933 4.578773 4.582144 4.735602 41 H 3.866229 3.802878 2.723067 3.875151 3.838120 42 H 5.317321 6.094078 5.431388 6.189476 6.109229 43 H 4.861313 5.049463 4.694528 5.099566 5.379331 44 H 2.727156 1.090495 2.193534 2.810509 4.225313 45 H 3.309752 1.091109 2.181672 2.753608 4.188534 46 H 5.989650 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726344 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032128 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451130 2.424764 25 C 4.148633 3.760448 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201494 6.704822 27 C 4.868683 7.214053 6.515480 10.418053 7.307862 28 C 6.128997 8.515350 7.874787 11.750000 8.692423 29 C 6.577151 8.977098 8.523772 12.808450 9.494577 30 C 5.864867 8.202109 7.933818 12.641159 9.044729 31 C 4.514114 6.830388 6.574634 11.406108 7.713062 32 H 6.760683 7.930242 7.035217 8.807467 7.110776 33 H 5.676589 7.563476 7.156861 11.195685 8.010056 34 H 2.411572 4.130462 3.107315 7.020439 3.705658 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611670 2.942312 37 H 4.824471 2.746865 2.727993 4.584371 2.163250 38 H 6.862315 5.077541 4.648186 2.673236 3.408985 39 H 6.175243 5.882381 4.631240 2.673440 3.409785 40 H 3.767090 4.026925 2.681442 4.593204 2.153046 41 H 4.889045 7.109842 6.235671 9.645630 6.838939 42 H 7.644929 10.048612 9.603721 13.823508 10.567166 43 H 6.510230 8.766092 8.639192 13.541787 9.826111 44 H 3.358538 5.079299 4.952742 9.799784 6.063228 45 H 2.559666 3.873051 3.486730 8.044834 4.416087 46 H 2.756277 4.797542 4.168462 8.517322 5.049755 47 H 2.702843 4.532566 4.420773 9.432603 5.596546 48 H 3.435154 5.726782 5.396694 10.188776 6.502491 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967754 8.999349 8.948746 7.848954 6.649166 27 C 8.626410 9.519898 9.267741 8.056529 6.988397 28 C 10.012706 10.904172 10.626536 9.394507 8.353501 29 C 10.779932 11.772541 11.621582 10.443298 9.318885 30 C 10.267463 11.363466 11.376514 10.290895 9.073315 31 C 8.911966 10.034645 10.110560 9.076336 7.823791 32 H 7.870858 8.303503 8.027298 7.276916 6.788530 33 H 9.013802 9.972187 10.032684 9.142586 8.093488 34 H 5.029109 5.919981 5.767523 4.660870 3.470314 35 H 6.798026 8.064150 8.383623 7.524476 6.151318 36 H 2.940066 4.261570 5.278893 5.290526 4.290614 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173513 8.950663 8.566805 7.304549 6.340155 42 H 11.858481 12.838618 12.658133 11.460025 10.359181 43 H 11.003506 12.152392 12.248221 11.207623 9.956464 44 H 7.008762 8.164221 8.485010 7.726928 6.498102 45 H 5.334778 6.432239 6.740327 6.042860 4.862309 46 H 6.414288 7.393183 7.255113 6.088659 4.861363 47 H 6.810868 7.960171 8.092006 7.109726 5.797915 48 H 7.817831 8.910148 8.888492 7.763998 6.487883 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505319 5.409710 6.183888 6.968709 7.043653 33 H 3.030661 3.512072 3.879360 3.860343 3.416331 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062525 4.102167 36 H 7.271774 8.289728 9.586770 10.019101 9.199821 37 H 8.272260 9.072984 10.446402 11.099577 10.462145 38 H 9.974966 10.538944 11.924221 12.763888 12.310523 39 H 8.074747 8.095903 9.377901 10.519145 10.509583 40 H 5.839967 6.066713 7.409628 8.421520 8.264756 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978426 4.908926 4.961397 4.031805 45 H 3.453183 4.464927 5.683818 6.108720 5.414064 46 H 3.329986 3.685400 4.785852 5.490957 5.257439 47 H 4.009112 4.748892 5.679454 6.002244 5.433258 48 H 2.665061 3.207688 3.966854 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.361001 0.000000 33 H 2.965041 4.162949 0.000000 34 H 4.428195 4.989126 4.939233 0.000000 35 H 2.822374 7.099865 4.712155 3.477652 0.000000 36 H 7.829594 8.735616 8.487380 5.170397 5.219459 37 H 9.082718 8.330932 9.187290 5.557945 6.815582 38 H 10.966892 9.052498 10.808154 6.942220 8.936790 39 H 9.373926 7.330121 9.424455 4.961409 8.060589 40 H 7.073569 6.440824 7.518558 2.702756 5.604251 41 H 3.371261 5.056074 4.098350 3.176404 4.531536 42 H 3.392062 7.725363 4.622344 6.934255 6.071687 43 H 2.137792 7.847879 3.938390 6.552723 4.573020 44 H 2.798013 5.163448 2.683090 3.642088 2.564055 45 H 4.096692 4.614387 3.792526 2.553048 3.056115 46 H 4.259934 7.311402 6.160076 2.614717 3.063811 47 H 4.433112 8.530626 6.745531 3.861261 2.517165 48 H 3.079325 7.764582 5.621799 3.716568 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726923 2.462430 0.000000 39 H 6.304287 4.964000 4.308053 0.000000 40 H 4.757450 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731383 9.990718 7.242126 5.376632 42 H 11.087236 12.184098 13.834455 11.493619 9.442181 43 H 9.715361 11.115009 13.068763 11.478062 9.187953 44 H 5.965131 7.011277 8.965115 8.253673 6.074918 45 H 4.771743 5.428775 7.244232 6.627720 4.575798 46 H 5.813794 6.860504 8.424264 6.308060 3.967219 47 H 5.432617 7.011653 8.900194 7.514946 5.116644 48 H 6.732038 8.111480 9.907128 8.017527 5.634200 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958044 4.510628 0.000000 45 H 4.539421 7.164354 6.068054 1.773115 0.000000 46 H 3.523769 6.454826 6.092445 4.758596 4.400917 47 H 4.916922 6.925442 6.014078 4.910572 4.845286 48 H 3.563210 5.188126 4.585723 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431387106 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887300872 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000008 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3446. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3593 3346. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3093 1478. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000300 -0.000002983 -0.000001843 2 9 -0.000000542 -0.000001608 -0.000001004 3 9 0.000002137 0.000002574 0.000001276 4 8 0.000000639 0.000000857 0.000000415 5 7 -0.000002095 0.000000678 0.000000813 6 7 -0.000002286 0.000001452 0.000001273 7 7 -0.000002776 0.000002179 0.000001785 8 7 0.000000376 -0.000000915 -0.000000661 9 7 0.000000165 0.000002042 0.000001295 10 6 -0.000002732 0.000002325 0.000001949 11 6 -0.000002442 0.000001050 0.000001149 12 6 -0.000001350 -0.000000351 -0.000000016 13 6 0.000000028 -0.000000177 -0.000000143 14 6 0.000000771 -0.000001252 -0.000000984 15 6 0.000002256 -0.000001207 -0.000001129 16 6 0.000000436 -0.000001715 -0.000001053 17 6 -0.000000296 -0.000002573 -0.000001594 18 6 0.000000059 -0.000001342 -0.000000818 19 6 0.000000148 0.000001458 0.000000922 20 6 0.000000017 -0.000000604 -0.000000489 21 6 -0.000000686 -0.000001046 -0.000000535 22 6 -0.000000731 -0.000000299 -0.000000079 23 6 0.000000141 0.000000733 0.000000469 24 6 0.000000809 0.000001142 0.000000551 25 6 0.000000755 0.000000476 0.000000143 26 6 0.000000568 0.000000127 0.000000004 27 6 0.000001157 0.000001205 0.000000613 28 6 0.000001407 0.000001580 0.000000724 29 6 0.000001136 0.000000790 0.000000326 30 6 0.000000423 -0.000000272 -0.000000206 31 6 0.000000147 -0.000000529 -0.000000448 32 1 -0.000002995 0.000003069 0.000002447 33 1 -0.000002305 0.000000690 0.000000816 34 1 0.000000582 0.000000449 0.000000173 35 1 0.000000351 -0.000002026 -0.000001313 36 1 -0.000000715 -0.000003105 -0.000001873 37 1 -0.000001282 -0.000001862 -0.000000945 38 1 -0.000001219 -0.000000624 -0.000000181 39 1 0.000001406 0.000001984 0.000001017 40 1 0.000001354 0.000000730 0.000000259 41 1 0.000001460 0.000001815 0.000000918 42 1 0.000001354 0.000001082 0.000000464 43 1 0.000000142 -0.000000873 -0.000000572 44 1 -0.000001851 -0.000001077 -0.000000294 45 1 -0.000001692 -0.000000638 -0.000000130 46 1 0.000002729 -0.000000453 -0.000000739 47 1 0.000002743 -0.000001957 -0.000001695 48 1 0.000002599 -0.000000999 -0.000001059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003105 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 0.000000183 RMS 0.000000035 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= -9.09D-13 DEPred=-7.14D-12 R= 1.27D-01 Trust test= 1.27D-01 RLast= 5.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.00001237D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278082D-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 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24829 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 -0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06149 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09593 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00000 -0.00000 2.59040 D16 0.54158 -0.00000 0.00000 -0.00000 -0.00000 0.54157 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94594 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11688 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98310 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00000 0.00000 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00000 0.00000 1.32950 D67 0.27573 0.00000 0.00000 0.00000 0.00000 0.27574 D68 -2.86785 0.00000 0.00000 0.00000 0.00000 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00002 0.00002 2.85478 D74 -0.28468 0.00000 0.00000 0.00002 0.00002 -0.28466 D75 -0.29985 0.00000 0.00000 0.00002 0.00002 -0.29984 D76 2.84388 0.00000 0.00000 0.00002 0.00002 2.84390 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13309 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.817109D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995285 7.984992 6.707000 2 9 0 -2.013257 10.796956 2.824106 3 9 0 2.465004 9.474909 0.055339 4 8 0 1.049349 8.394185 4.508634 5 7 0 1.082630 11.161257 5.094713 6 7 0 2.109829 10.877148 5.921979 7 7 0 2.698295 12.493218 4.451689 8 7 0 -0.529510 7.361454 6.476906 9 7 0 3.814723 4.262539 11.911969 10 6 0 3.050883 11.702720 5.498305 11 6 0 1.451407 12.117204 4.223884 12 6 0 -0.144338 10.404385 5.144986 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387561 8.322385 4.373126 15 6 0 -1.376796 7.100107 3.447923 16 6 0 -1.519751 7.874607 5.800606 17 6 0 -2.201347 7.297035 8.062449 18 6 0 -0.888213 7.035640 7.764944 19 6 0 3.015739 4.734964 11.210633 20 6 0 0.111599 6.450096 8.664308 21 6 0 -0.089918 6.416683 10.052585 22 6 0 0.857136 5.851885 10.892020 23 6 0 2.034204 5.314804 10.349165 24 6 0 2.251424 5.349820 8.964343 25 6 0 1.294777 5.913934 8.134132 26 6 0 0.063573 9.644276 2.769433 27 6 0 1.204420 9.322827 2.034225 28 6 0 1.351658 9.799484 0.739532 29 6 0 0.395583 10.598720 0.128778 30 6 0 -0.747996 10.925732 0.851695 31 6 0 -0.893004 10.448035 2.145213 32 1 0 4.024828 11.739400 5.967470 33 1 0 0.788538 12.504022 3.463088 34 1 0 0.848973 7.941035 5.352920 35 1 0 -2.242250 8.957266 4.125858 36 1 0 -2.739491 7.104876 8.980149 37 1 0 -0.985597 6.851369 10.484965 38 1 0 0.697375 5.831392 11.965103 39 1 0 3.163179 4.933154 8.548629 40 1 0 1.454067 5.936130 7.061427 41 1 0 1.973104 8.705233 2.482056 42 1 0 0.544974 10.954414 -0.884949 43 1 0 -1.528243 11.547348 0.425290 44 1 0 -0.975344 11.056835 4.874954 45 1 0 -0.275453 10.079371 6.178279 46 1 0 -0.498780 6.482916 3.651681 47 1 0 -2.274106 6.495436 3.601928 48 1 0 -1.346562 7.413056 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893709 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621613 4.241521 4.796236 0.000000 5 N 5.414565 3.856538 5.490903 2.828654 0.000000 6 N 5.919713 5.157817 6.042341 3.047501 1.349156 7 N 7.604431 5.265458 5.337837 4.418635 2.190427 8 N 2.553779 5.229449 7.393939 2.726430 4.352925 9 N 9.344761 12.619557 13.021913 8.917800 10.076290 10 C 7.199902 5.798039 5.910353 3.991490 2.080886 11 C 6.558514 3.963121 5.038439 3.755476 1.344683 12 C 4.052314 3.005571 5.794575 2.422959 1.442509 13 C 4.016607 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744878 3.802753 5.648782 2.947189 5.025300 16 C 1.735205 4.200384 7.172680 2.922229 4.251204 17 C 1.714895 6.302783 9.520072 4.939672 5.875727 18 C 2.541705 6.310714 8.753977 4.025338 5.294816 19 C 8.183996 11.505319 12.133052 7.885009 9.079572 20 C 3.979910 7.584073 9.423500 4.682785 5.989987 21 C 4.700392 8.668156 10.762216 5.995317 6.961777 22 C 6.075004 9.888586 11.538856 6.873707 7.864417 23 C 6.759513 10.151967 11.111026 6.675652 7.918066 24 C 6.290285 9.249936 9.819996 5.528697 7.079048 25 C 4.972988 7.936206 8.906002 4.399558 6.067741 26 C 5.254928 2.375896 3.627928 2.357817 2.957472 27 C 6.423562 3.626350 2.351210 2.647475 3.572289 28 C 7.602563 4.082040 1.346480 4.033905 4.571040 29 C 7.848731 3.620304 2.356024 4.946770 5.044700 30 C 6.926966 2.346885 3.614200 4.797122 4.627080 31 C 5.594289 1.355584 4.073177 3.684670 3.620962 32 H 7.995278 6.872220 6.520295 4.708730 3.122896 33 H 6.727697 3.342518 4.857861 4.248758 2.133473 34 H 4.076001 4.769019 5.747059 0.978935 3.238997 35 H 2.859139 2.265272 6.244623 3.361279 4.105007 36 H 2.450967 7.214966 10.599814 6.001006 6.794075 37 H 4.426845 8.678277 11.294543 6.499062 7.204686 38 H 6.776531 10.749985 12.579436 7.892447 8.703915 39 H 7.115616 9.692772 9.656653 5.724384 7.419400 40 H 4.911230 7.321534 7.913926 3.566873 5.595345 41 H 6.561539 4.514795 2.592937 2.248799 3.694723 42 H 8.887553 4.508484 2.599922 5.991653 6.007347 43 H 7.369022 2.559813 4.514188 5.767159 5.363697 44 H 4.107648 2.313174 6.129206 3.365007 2.072307 45 H 3.473248 3.845174 6.735419 2.717106 2.046700 46 H 4.221818 4.646447 5.538024 2.604615 5.144908 47 H 3.518572 4.379055 6.626818 3.933538 5.938516 48 H 4.646176 3.474806 4.927621 3.338425 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431044 6.391810 0.000000 9 N 9.085136 11.164509 7.616794 0.000000 10 C 1.321610 1.358164 5.711695 9.852656 0.000000 11 C 2.203357 1.322124 5.622926 11.242227 2.086688 12 C 2.430738 3.595059 3.343919 9.959342 3.466979 13 C 3.268104 4.342751 2.936113 9.932266 4.233654 14 C 4.599727 5.839198 2.466887 10.018995 5.691439 15 C 5.704694 6.833708 3.156095 10.326845 6.707642 16 C 4.712093 6.398676 1.304333 8.879888 5.969633 17 C 5.998754 8.002774 2.305024 7.760159 7.319208 18 C 5.209794 7.322968 1.376178 6.856057 6.514274 19 C 8.155793 10.294396 6.471121 1.163372 9.010080 20 C 5.577820 7.807463 2.454856 5.389419 6.800957 21 C 6.465024 8.721722 3.724421 4.831549 7.651684 22 C 7.178009 9.432658 4.867732 3.509079 8.254511 23 C 7.109526 9.314014 5.075016 2.592271 8.085168 24 C 6.310894 8.461198 4.238822 3.509214 7.280927 25 C 5.494672 7.669239 2.858274 4.832110 6.598601 26 C 3.955462 4.229446 4.394130 11.252564 4.539599 27 C 4.283726 4.257602 5.156638 11.401317 4.590552 28 C 5.347330 4.780141 6.511547 12.710146 5.399593 29 C 6.047920 5.251587 7.185710 13.808741 6.091081 30 C 5.820421 5.224356 6.662943 13.694751 6.051957 31 C 4.844079 4.732867 5.331292 12.482491 5.326510 32 H 2.100660 2.150703 6.337818 9.554301 1.081679 33 H 3.230893 2.150493 6.104618 12.184557 3.146808 34 H 3.245666 4.995456 1.870688 8.083820 4.361172 35 H 5.084544 6.084251 3.317759 10.924785 6.118691 36 H 6.862823 8.894419 3.349041 7.722187 8.172627 37 H 6.827107 9.044442 4.066047 5.637504 8.043354 38 H 7.998376 10.238896 5.828091 3.490270 9.046047 39 H 6.583305 8.611365 4.881048 3.490887 7.425908 40 H 5.112927 7.166187 2.511531 5.648129 6.184394 41 H 4.070501 4.330611 4.901800 10.585478 4.386833 42 H 6.984913 5.956880 8.262009 14.806538 6.898223 43 H 6.625581 5.913559 7.425715 14.613676 6.835790 44 H 3.262949 3.967111 4.052266 10.891592 4.125074 45 H 2.528182 4.201303 2.746052 9.134566 3.763261 46 H 5.591812 6.854563 2.958829 9.579600 6.576966 47 H 6.618226 7.837107 3.472622 10.541180 7.685542 48 H 6.028581 6.809860 4.157303 11.270447 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325131 1.554211 0.000000 14 C 4.741589 2.544817 1.562845 0.000000 15 C 5.811378 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953197 2.505704 1.501892 2.481009 17 C 7.163185 4.732705 4.781184 3.914677 4.691750 18 C 6.620817 4.331971 4.226437 3.661897 4.345059 19 C 10.283932 8.883720 8.850378 8.888764 9.227563 20 C 7.323152 5.299766 5.225424 4.916013 5.463378 21 C 8.297311 6.323705 6.461975 6.129586 6.763481 22 C 9.169047 7.399770 7.522652 7.323798 7.871663 23 C 9.172315 7.598246 7.554881 7.514456 7.902491 24 C 8.301173 6.773167 6.532754 6.569447 6.830693 25 C 7.334516 5.583027 5.284152 5.209677 5.523120 26 C 3.186987 2.502848 1.520204 2.534762 3.001301 27 C 3.558673 3.558898 2.529422 3.631764 3.688049 28 C 4.185987 4.691688 3.804271 4.784155 4.697497 29 C 4.493380 5.048924 4.347065 5.135737 5.137932 30 C 4.198648 4.366756 3.844404 4.425713 4.665962 31 C 3.550107 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596353 7.553059 33 H 1.080664 2.847370 3.527435 4.801006 5.821615 34 H 4.367841 2.664206 1.921353 2.471337 3.047986 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081405 5.685952 5.839993 4.953252 5.697586 37 H 8.536342 6.468926 6.753577 6.299209 7.052295 38 H 10.000323 8.254377 8.482536 8.257731 8.857436 39 H 8.558280 7.242846 6.880256 7.044923 7.164095 40 H 6.801274 5.117904 4.578756 4.582142 4.735613 41 H 3.866223 3.802877 2.723067 3.875150 3.838119 42 H 5.317319 6.094080 5.431388 6.189477 6.109228 43 H 4.861314 5.049465 4.694528 5.099568 5.379332 44 H 2.727159 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188534 46 H 5.989645 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032127 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760450 2.481929 3.717060 1.403020 26 C 3.850539 6.217349 5.715419 10.201494 6.704822 27 C 4.868683 7.214053 6.515480 10.418052 7.307861 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977099 8.523773 12.808449 9.494578 30 C 5.864869 8.202112 7.933819 12.641159 9.044730 31 C 4.514116 6.830391 6.574636 11.406107 7.713063 32 H 6.760682 7.930246 7.035215 8.807448 7.110769 33 H 5.676589 7.563481 7.156861 11.195674 8.010053 34 H 2.411574 4.130464 3.107317 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611673 2.942314 37 H 4.824474 2.746861 2.727994 4.584371 2.163250 38 H 6.862317 5.077539 4.648186 2.673236 3.408985 39 H 6.175242 5.882384 4.631241 2.673440 3.409786 40 H 3.767088 4.026929 2.681443 4.593204 2.153046 41 H 4.889044 7.109842 6.235671 9.645630 6.838939 42 H 7.644930 10.048614 9.603722 13.823507 10.567167 43 H 6.510232 8.766096 8.639194 13.541786 9.826112 44 H 3.358539 5.079302 4.952741 9.799776 6.063224 45 H 2.559667 3.873056 3.486730 8.044826 4.416083 46 H 2.756278 4.797541 4.168464 8.517331 5.049759 47 H 2.702842 4.532561 4.420772 9.432609 5.596547 48 H 3.435154 5.726780 5.396695 10.188783 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967761 8.999355 8.948746 7.848946 6.649159 27 C 8.626417 9.519904 9.267740 8.056521 6.988389 28 C 10.012713 10.904178 10.626536 9.394499 8.353493 29 C 10.779939 11.772547 11.621582 10.443291 9.318877 30 C 10.267471 11.363472 11.376514 10.290888 9.073309 31 C 8.911973 10.034651 10.110560 9.076330 7.823785 32 H 7.870871 8.303512 8.027283 7.276878 6.788495 33 H 9.013814 9.972194 10.032676 9.142563 8.093466 34 H 5.029117 5.919987 5.767524 4.660863 3.470306 35 H 6.798028 8.064151 8.383623 7.524475 6.151316 36 H 2.940063 4.261568 5.278895 5.290530 4.290619 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173520 8.950669 8.566805 7.304540 6.340145 42 H 11.858488 12.838624 12.658133 11.460018 10.359173 43 H 11.003513 12.152398 12.248222 11.207617 9.956457 44 H 7.008769 8.164225 8.485003 7.726911 6.498086 45 H 5.334787 6.432244 6.740320 6.042841 4.862289 46 H 6.414290 7.393187 7.255121 6.088670 4.861373 47 H 6.810863 7.960169 8.092011 7.109737 5.797926 48 H 7.817833 8.910151 8.888498 7.764006 6.487891 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409708 6.183886 6.968708 7.043654 33 H 3.030657 3.512066 3.879354 3.860339 3.416330 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009262 5.062527 4.102169 36 H 7.271775 8.289729 9.586771 10.019102 9.199824 37 H 8.272274 9.072997 10.446415 11.099590 10.462159 38 H 9.974976 10.538954 11.924231 12.763898 12.310533 39 H 8.074734 8.095889 9.377887 10.519131 10.509571 40 H 5.839951 6.066696 7.409612 8.421506 8.264743 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978429 4.908929 4.961401 4.031809 45 H 3.453184 4.464926 5.683818 6.108721 5.414066 46 H 3.329985 3.685397 4.785849 5.490954 5.257437 47 H 4.009112 4.748892 5.679454 6.002245 5.433260 48 H 2.665062 3.207688 3.966854 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989119 4.939227 0.000000 35 H 2.822377 7.099864 4.712156 3.477652 0.000000 36 H 7.829596 8.735620 8.487386 5.170400 5.219458 37 H 9.082733 8.330964 9.187317 5.557959 6.815587 38 H 10.966902 9.052519 10.808171 6.942229 8.936792 39 H 9.373914 7.330062 9.424420 4.961397 8.060586 40 H 7.073556 6.440768 7.518522 2.702736 5.604247 41 H 3.371261 5.056071 4.098344 3.176402 4.531535 42 H 3.392062 7.725363 4.622341 6.934254 6.071689 43 H 2.137792 7.847881 3.938390 6.552724 4.573022 44 H 2.798017 5.163449 2.683094 3.642086 2.564056 45 H 4.096694 4.614386 3.792528 2.553044 3.056115 46 H 4.259933 7.311397 6.160071 2.614720 3.063811 47 H 4.433114 8.530622 6.745529 3.861263 2.517166 48 H 3.079325 7.764581 5.621796 3.716571 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324840 0.000000 38 H 4.726919 2.462429 0.000000 39 H 6.304293 4.963999 4.308053 0.000000 40 H 4.757456 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731396 9.990727 7.242110 5.376613 42 H 11.087237 12.184111 13.834465 11.493605 9.442167 43 H 9.715364 11.115023 13.068773 11.478051 9.187941 44 H 5.965134 7.011296 8.965124 8.253649 6.074893 45 H 4.771748 5.428798 7.244243 6.627693 4.575767 46 H 5.813793 6.860504 8.424266 6.308074 3.967235 47 H 5.432612 7.011644 8.900189 7.514962 5.116663 48 H 6.732035 8.111480 9.907130 8.017537 5.634210 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958048 4.510633 0.000000 45 H 4.539419 7.164355 6.068057 1.773115 0.000000 46 H 3.523766 6.454823 6.092444 4.758596 4.400916 47 H 4.916921 6.925443 6.014080 4.910574 4.845285 48 H 3.563211 5.188126 4.585722 4.419878 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432607381 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888521116 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000007 -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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1358 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2198 1152. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000112 -0.000003044 -0.000001894 2 9 -0.000000464 -0.000001653 -0.000000901 3 9 0.000002104 0.000002591 0.000001285 4 8 0.000000638 0.000000636 0.000000354 5 7 -0.000002097 0.000000800 0.000000692 6 7 -0.000002134 0.000001382 0.000001423 7 7 -0.000002993 0.000002097 0.000001892 8 7 0.000000509 -0.000000837 -0.000000668 9 7 0.000000122 0.000002065 0.000001244 10 6 -0.000002735 0.000002343 0.000001854 11 6 -0.000002256 0.000001228 0.000001041 12 6 -0.000001543 -0.000000413 0.000000005 13 6 0.000000175 -0.000000196 -0.000000137 14 6 0.000000771 -0.000001350 -0.000000922 15 6 0.000002328 -0.000001151 -0.000001130 16 6 0.000000277 -0.000001561 -0.000001159 17 6 -0.000000395 -0.000002498 -0.000001529 18 6 -0.000000035 -0.000001426 -0.000000797 19 6 0.000000208 0.000001417 0.000000991 20 6 0.000000047 -0.000000665 -0.000000387 21 6 -0.000000671 -0.000001002 -0.000000523 22 6 -0.000000666 -0.000000308 -0.000000102 23 6 0.000000020 0.000000793 0.000000426 24 6 0.000000818 0.000001133 0.000000545 25 6 0.000000793 0.000000420 0.000000155 26 6 0.000000455 0.000000166 -0.000000003 27 6 0.000001183 0.000001245 0.000000566 28 6 0.000001480 0.000001514 0.000000753 29 6 0.000001113 0.000000823 0.000000313 30 6 0.000000449 -0.000000264 -0.000000262 31 6 0.000000107 -0.000000603 -0.000000320 32 1 -0.000003046 0.000003073 0.000002460 33 1 -0.000002312 0.000000650 0.000000839 34 1 0.000000531 0.000000463 0.000000200 35 1 0.000000358 -0.000001990 -0.000001345 36 1 -0.000000677 -0.000003132 -0.000001859 37 1 -0.000001286 -0.000001826 -0.000000953 38 1 -0.000001210 -0.000000609 -0.000000186 39 1 0.000001394 0.000001954 0.000001017 40 1 0.000001337 0.000000715 0.000000216 41 1 0.000001446 0.000001831 0.000000903 42 1 0.000001354 0.000001085 0.000000455 43 1 0.000000137 -0.000000871 -0.000000581 44 1 -0.000001844 -0.000000988 -0.000000382 45 1 -0.000001726 -0.000000624 -0.000000078 46 1 0.000002712 -0.000000453 -0.000000742 47 1 0.000002733 -0.000001961 -0.000001700 48 1 0.000002602 -0.000001000 -0.000001071 ------------------------------------------------------------------- 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 0.000000183 RMS 0.000000037 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= 2.27D-12 DEPred=-4.82D-12 R=-4.72D-01 Trust test=-4.72D-01 RLast= 4.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-2.07234655D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278075D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 -0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 -0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24829 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09593 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59041 D16 0.54157 0.00000 0.00000 0.00000 0.00000 0.54158 D17 1.48099 -0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94595 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98310 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00000 -0.00000 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32950 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00000 -0.00000 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85478 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28468 D75 -0.29984 -0.00000 0.00000 -0.00002 -0.00002 -0.29985 D76 2.84390 -0.00000 0.00000 -0.00002 -0.00002 2.84388 D77 3.13309 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.803469D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995280 7.984998 6.707002 2 9 0 -2.013256 10.796950 2.824105 3 9 0 2.465010 9.474915 0.055342 4 8 0 1.049352 8.394186 4.508637 5 7 0 1.082624 11.161263 5.094712 6 7 0 2.109825 10.877157 5.921977 7 7 0 2.698281 12.493234 4.451691 8 7 0 -0.529508 7.361452 6.476906 9 7 0 3.814718 4.262522 11.911965 10 6 0 3.050874 11.702736 5.498305 11 6 0 1.451396 12.117214 4.223885 12 6 0 -0.144340 10.404385 5.144985 13 6 0 -0.083826 9.167761 4.205479 14 6 0 -1.387557 8.322382 4.373125 15 6 0 -1.376788 7.100102 3.447924 16 6 0 -1.519748 7.874607 5.800606 17 6 0 -2.201343 7.297042 8.062451 18 6 0 -0.888211 7.035642 7.764945 19 6 0 3.015735 4.734951 11.210630 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089906 6.416703 10.052587 22 6 0 0.857146 5.851901 10.892021 23 6 0 2.034201 5.314795 10.349163 24 6 0 2.251411 5.349790 8.964339 25 6 0 1.294765 5.913909 8.134129 26 6 0 0.063576 9.644275 2.769433 27 6 0 1.204425 9.322829 2.034227 28 6 0 1.351662 9.799486 0.739534 29 6 0 0.395585 10.598720 0.128779 30 6 0 -0.747995 10.925729 0.851695 31 6 0 -0.893003 10.448032 2.145213 32 1 0 4.024819 11.739421 5.967470 33 1 0 0.788524 12.504029 3.463090 34 1 0 0.848974 7.941035 5.352921 35 1 0 -2.242247 8.957261 4.125854 36 1 0 -2.739487 7.104885 8.980152 37 1 0 -0.985575 6.851409 10.484968 38 1 0 0.697394 5.831425 11.965106 39 1 0 3.163156 4.933105 8.548622 40 1 0 1.454046 5.936089 7.061422 41 1 0 1.973110 8.705237 2.482058 42 1 0 0.544977 10.954414 -0.884948 43 1 0 -1.528243 11.547343 0.425289 44 1 0 -0.975348 11.056832 4.874950 45 1 0 -0.275457 10.079373 6.178278 46 1 0 -0.498772 6.482913 3.651685 47 1 0 -2.274098 6.495431 3.601926 48 1 0 -1.346551 7.413051 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893703 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621611 4.241520 4.796238 0.000000 5 N 5.414558 3.856534 5.490902 2.828658 0.000000 6 N 5.919708 5.157813 6.042338 3.047503 1.349156 7 N 7.604424 5.265454 5.337841 4.418643 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352929 9 N 9.344760 12.619558 13.021915 8.917801 10.076304 10 C 7.199896 5.798035 5.910353 3.991496 2.080886 11 C 6.558506 3.963117 5.038443 3.755483 1.344683 12 C 4.052306 3.005568 5.794574 2.422961 1.442510 13 C 4.016604 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900327 2.441730 3.831674 15 C 3.744883 3.802752 5.648784 2.947188 5.025300 16 C 1.735204 4.200381 7.172680 2.922229 4.251204 17 C 1.714895 6.302778 9.520072 4.939670 5.875723 18 C 2.541705 6.310710 8.753977 4.025337 5.294817 19 C 8.183995 11.505320 12.133054 7.885009 9.079584 20 C 3.979910 7.584071 9.423501 4.682785 5.989992 21 C 4.700392 8.668148 10.762209 5.995309 6.961767 22 C 6.075005 9.888579 11.538850 6.873700 7.864411 23 C 6.759512 10.151967 11.111028 6.675651 7.918076 24 C 6.290283 9.249941 9.820005 5.528705 7.079074 25 C 4.972987 7.936211 8.906011 4.399568 6.067766 26 C 5.254926 2.375896 3.627928 2.357818 2.957471 27 C 6.423561 3.626350 2.351210 2.647476 3.572289 28 C 7.602562 4.082040 1.346480 4.033906 4.571039 29 C 7.848728 3.620304 2.356024 4.946771 5.044698 30 C 6.926962 2.346885 3.614200 4.797123 4.627077 31 C 5.594285 1.355584 4.073177 3.684670 3.620960 32 H 7.995273 6.872215 6.520295 4.708736 3.122896 33 H 6.727688 3.342513 4.857868 4.248765 2.133473 34 H 4.075998 4.769018 5.747060 0.978935 3.239002 35 H 2.859139 2.265269 6.244622 3.361279 4.105007 36 H 2.450968 7.214962 10.599814 6.001004 6.794069 37 H 4.426846 8.678263 11.294530 6.499048 7.204661 38 H 6.776532 10.749975 12.579426 7.892436 8.703901 39 H 7.115614 9.692782 9.656669 5.724398 7.419438 40 H 4.911227 7.321544 7.913943 3.566894 5.595386 41 H 6.561539 4.514795 2.592937 2.248800 3.694724 42 H 8.887551 4.508484 2.599922 5.991654 6.007345 43 H 7.369017 2.559814 4.514188 5.767159 5.363693 44 H 4.107640 2.313170 6.129204 3.365008 2.072306 45 H 3.473240 3.845171 6.735419 2.717107 2.046701 46 H 4.221821 4.646447 5.538029 2.604615 5.144910 47 H 3.518580 4.379053 6.626819 3.933537 5.938517 48 H 4.646180 3.474806 4.927620 3.338423 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431050 6.391816 0.000000 9 N 9.085154 11.164531 7.616793 0.000000 10 C 1.321610 1.358164 5.711702 9.852679 0.000000 11 C 2.203357 1.322123 5.622931 11.242244 2.086688 12 C 2.430739 3.595059 3.343921 9.959349 3.466979 13 C 3.268104 4.342754 2.936114 9.932268 4.233656 14 C 4.599728 5.839200 2.466886 10.018994 5.691440 15 C 5.704695 6.833711 3.156092 10.326838 6.707644 16 C 4.712095 6.398677 1.304333 8.879887 5.969635 17 C 5.998752 8.002770 2.305024 7.760158 7.319206 18 C 5.209798 7.322970 1.376178 6.856056 6.514278 19 C 8.155809 10.294416 6.471120 1.163372 9.010101 20 C 5.577828 7.807470 2.454856 5.389419 6.800966 21 C 6.465014 8.721712 3.724419 4.831549 7.651675 22 C 7.178004 9.432653 4.867730 3.509080 8.254507 23 C 7.109541 9.314031 5.075016 2.592271 8.085186 24 C 6.310927 8.461234 4.238823 3.509214 7.280965 25 C 5.494704 7.669272 2.858276 4.832110 6.598637 26 C 3.955460 4.229448 4.394130 11.252565 4.539599 27 C 4.283724 4.257606 5.156638 11.401318 4.590553 28 C 5.347327 4.780144 6.511547 12.710147 5.399592 29 C 6.047916 5.251587 7.185710 13.808742 6.091078 30 C 5.820417 5.224353 6.662942 13.694753 6.051953 31 C 4.844076 4.732866 5.331291 12.482492 5.326507 32 H 2.100660 2.150703 6.337825 9.554328 1.081679 33 H 3.230893 2.150493 6.104621 12.184571 3.146808 34 H 3.245672 4.995465 1.870687 8.083820 4.361181 35 H 5.084544 6.084250 3.317759 10.924785 6.118691 36 H 6.862820 8.894413 3.349041 7.722186 8.172623 37 H 6.827081 9.044414 4.066043 5.637505 8.043326 38 H 7.998362 10.238880 5.828088 3.490270 9.046031 39 H 6.583353 8.611418 4.881050 3.490887 7.425965 40 H 5.112977 7.166238 2.511534 5.648129 6.184449 41 H 4.070500 4.330618 4.901802 10.585480 4.386835 42 H 6.984909 5.956879 8.262009 14.806540 6.898219 43 H 6.625577 5.913555 7.425714 14.613678 6.835785 44 H 3.262950 3.967109 4.052267 10.891601 4.125073 45 H 2.528184 4.201303 2.746055 9.134575 3.763262 46 H 5.591814 6.854569 2.958825 9.579590 6.576971 47 H 6.618228 7.837110 3.472621 10.541172 7.685545 48 H 6.028580 6.809862 4.157300 11.270439 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325134 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811380 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953195 2.505703 1.501892 2.481009 17 C 7.163180 4.732700 4.781182 3.914677 4.691752 18 C 6.620818 4.331970 4.226436 3.661897 4.345058 19 C 10.283946 8.883727 8.850380 8.888763 9.227556 20 C 7.323158 5.299769 5.225424 4.916013 5.463375 21 C 8.297300 6.323696 6.461967 6.129583 6.763480 22 C 9.169041 7.399764 7.522646 7.323795 7.871661 23 C 9.172327 7.598252 7.554882 7.514455 7.902485 24 C 8.301201 6.773184 6.532762 6.569447 6.830685 25 C 7.334544 5.583044 5.284161 5.209678 5.523112 26 C 3.186989 2.502847 1.520204 2.534761 3.001301 27 C 3.558677 3.558897 2.529422 3.631764 3.688050 28 C 4.185990 4.691687 3.804271 4.784156 4.697498 29 C 4.493379 5.048922 4.347064 5.135737 5.137933 30 C 4.198646 4.366754 3.844404 4.425712 4.665962 31 C 3.550106 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596355 7.553062 33 H 1.080664 2.847369 3.527438 4.801007 5.821617 34 H 4.367849 2.664209 1.921353 2.471336 3.047983 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081399 5.685947 5.839991 4.953252 5.697589 37 H 8.536315 6.468905 6.753563 6.299204 7.052296 38 H 10.000308 8.254365 8.482526 8.257727 8.857436 39 H 8.558323 7.242871 6.880269 7.044925 7.164083 40 H 6.801317 5.117933 4.578773 4.582144 4.735601 41 H 3.866230 3.802878 2.723067 3.875151 3.838120 42 H 5.317319 6.094078 5.431388 6.189477 6.109229 43 H 4.861310 5.049463 4.694528 5.099566 5.379332 44 H 2.727156 1.090495 2.193534 2.810509 4.225312 45 H 3.309753 1.091109 2.181672 2.753609 4.188534 46 H 5.989650 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032128 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451131 2.424764 25 C 4.148633 3.760448 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201495 6.704822 27 C 4.868683 7.214053 6.515480 10.418054 7.307862 28 C 6.128997 8.515350 7.874787 11.750000 8.692423 29 C 6.577151 8.977097 8.523772 12.808450 9.494577 30 C 5.864867 8.202109 7.933818 12.641160 9.044729 31 C 4.514114 6.830388 6.574634 11.406108 7.713062 32 H 6.760684 7.930244 7.035220 8.807473 7.110780 33 H 5.676588 7.563475 7.156861 11.195687 8.010057 34 H 2.411572 4.130462 3.107315 7.020440 3.705658 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824471 2.746865 2.727993 4.584371 2.163250 38 H 6.862316 5.077541 4.648186 2.673236 3.408985 39 H 6.175243 5.882381 4.631241 2.673440 3.409785 40 H 3.767089 4.026925 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645631 6.838940 42 H 7.644929 10.048612 9.603721 13.823508 10.567166 43 H 6.510230 8.766092 8.639192 13.541787 9.826111 44 H 3.358536 5.079296 4.952740 9.799784 6.063227 45 H 2.559666 3.873050 3.486730 8.044834 4.416087 46 H 2.756277 4.797542 4.168462 8.517322 5.049754 47 H 2.702843 4.532566 4.420773 9.432603 5.596545 48 H 3.435154 5.726783 5.396694 10.188776 6.502491 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967754 8.999349 8.948746 7.848954 6.649166 27 C 8.626410 9.519899 9.267741 8.056530 6.988398 28 C 10.012707 10.904172 10.626537 9.394507 8.353501 29 C 10.779932 11.772541 11.621582 10.443298 9.318885 30 C 10.267463 11.363466 11.376515 10.290895 9.073315 31 C 8.911966 10.034645 10.110560 9.076336 7.823791 32 H 7.870862 8.303508 8.027304 7.276921 6.788534 33 H 9.013803 9.972188 10.032686 9.142588 8.093489 34 H 5.029109 5.919981 5.767523 4.660870 3.470315 35 H 6.798027 8.064150 8.383623 7.524476 6.151318 36 H 2.940066 4.261570 5.278893 5.290526 4.290614 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173513 8.950664 8.566806 7.304549 6.340155 42 H 11.858481 12.838618 12.658134 11.460026 10.359181 43 H 11.003506 12.152392 12.248222 11.207623 9.956464 44 H 7.008761 8.164220 8.485009 7.726927 6.498101 45 H 5.334778 6.432238 6.740327 6.042860 4.862309 46 H 6.414288 7.393183 7.255112 6.088658 4.861362 47 H 6.810867 7.960170 8.092005 7.109725 5.797914 48 H 7.817831 8.910148 8.888492 7.763997 6.487883 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505317 5.409708 6.183885 6.968705 7.043650 33 H 3.030661 3.512073 3.879360 3.860341 3.416329 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762007 4.048221 5.009260 5.062525 4.102167 36 H 7.271773 8.289728 9.586770 10.019101 9.199821 37 H 8.272260 9.072984 10.446402 11.099577 10.462145 38 H 9.974966 10.538944 11.924221 12.763888 12.310524 39 H 8.074747 8.095904 9.377902 10.519145 10.509583 40 H 5.839967 6.066713 7.409628 8.421521 8.264756 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961398 4.031805 45 H 3.453183 4.464926 5.683818 6.108720 5.414064 46 H 3.329986 3.685400 4.785853 5.490957 5.257439 47 H 4.009112 4.748893 5.679455 6.002245 5.433258 48 H 2.665062 3.207688 3.966854 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.360999 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989128 4.939234 0.000000 35 H 2.822374 7.099865 4.712154 3.477652 0.000000 36 H 7.829593 8.735617 8.487378 5.170397 5.219459 37 H 9.082719 8.330936 9.187291 5.557946 6.815583 38 H 10.966892 9.052503 10.808156 6.942220 8.936790 39 H 9.373926 7.330126 9.424458 4.961409 8.060589 40 H 7.073569 6.440828 7.518560 2.702756 5.604250 41 H 3.371261 5.056073 4.098352 3.176403 4.531536 42 H 3.392062 7.725359 4.622343 6.934255 6.071687 43 H 2.137792 7.847876 3.938387 6.552723 4.573020 44 H 2.798014 5.163448 2.683090 3.642088 2.564054 45 H 4.096692 4.614387 3.792526 2.553047 3.056116 46 H 4.259934 7.311402 6.160076 2.614716 3.063811 47 H 4.433113 8.530626 6.745530 3.861261 2.517165 48 H 3.079326 7.764581 5.621798 3.716568 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726923 2.462430 0.000000 39 H 6.304287 4.964000 4.308053 0.000000 40 H 4.757450 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731383 9.990718 7.242126 5.376632 42 H 11.087235 12.184098 13.834455 11.493619 9.442182 43 H 9.715360 11.115009 13.068763 11.478062 9.187953 44 H 5.965128 7.011276 8.965114 8.253673 6.074918 45 H 4.771742 5.428775 7.244231 6.627720 4.575798 46 H 5.813795 6.860504 8.424263 6.308059 3.967218 47 H 5.432618 7.011653 8.900194 7.514945 5.116643 48 H 6.732038 8.111480 9.907128 8.017526 5.634199 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958045 4.510629 0.000000 45 H 4.539421 7.164354 6.068055 1.773115 0.000000 46 H 3.523769 6.454826 6.092446 4.758596 4.400916 47 H 4.916922 6.925443 6.014078 4.910572 4.845286 48 H 3.563210 5.188127 4.585723 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431283780 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887197510 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000006 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2793 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3175 2670. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000321 -0.000002983 -0.000001855 2 9 -0.000000532 -0.000001610 -0.000001003 3 9 0.000002131 0.000002575 0.000001276 4 8 0.000000629 0.000000845 0.000000400 5 7 -0.000002051 0.000000680 0.000000812 6 7 -0.000002308 0.000001490 0.000001229 7 7 -0.000002758 0.000002222 0.000001750 8 7 0.000000381 -0.000000920 -0.000000615 9 7 0.000000187 0.000002028 0.000001313 10 6 -0.000002741 0.000002251 0.000002012 11 6 -0.000002504 0.000001016 0.000001173 12 6 -0.000001346 -0.000000331 -0.000000010 13 6 0.000000054 -0.000000150 -0.000000141 14 6 0.000000769 -0.000001268 -0.000000993 15 6 0.000002271 -0.000001204 -0.000001128 16 6 0.000000445 -0.000001712 -0.000001025 17 6 -0.000000290 -0.000002573 -0.000001586 18 6 0.000000076 -0.000001335 -0.000000890 19 6 -0.000000011 0.000001552 0.000000782 20 6 0.000000020 -0.000000610 -0.000000481 21 6 -0.000000672 -0.000001051 -0.000000530 22 6 -0.000000621 -0.000000355 -0.000000106 23 6 0.000000174 0.000000716 0.000000504 24 6 0.000000803 0.000001139 0.000000659 25 6 0.000000772 0.000000462 0.000000162 26 6 0.000000562 0.000000126 0.000000002 27 6 0.000001148 0.000001210 0.000000616 28 6 0.000001419 0.000001569 0.000000727 29 6 0.000001126 0.000000795 0.000000328 30 6 0.000000427 -0.000000272 -0.000000211 31 6 0.000000148 -0.000000540 -0.000000429 32 1 -0.000002981 0.000003077 0.000002448 33 1 -0.000002306 0.000000693 0.000000807 34 1 0.000000576 0.000000449 0.000000179 35 1 0.000000346 -0.000002022 -0.000001317 36 1 -0.000000718 -0.000003111 -0.000001864 37 1 -0.000001299 -0.000001865 -0.000000945 38 1 -0.000001230 -0.000000630 -0.000000200 39 1 0.000001394 0.000002004 0.000001018 40 1 0.000001355 0.000000741 0.000000256 41 1 0.000001457 0.000001816 0.000000915 42 1 0.000001354 0.000001082 0.000000463 43 1 0.000000143 -0.000000872 -0.000000573 44 1 -0.000001842 -0.000001078 -0.000000299 45 1 -0.000001695 -0.000000634 -0.000000136 46 1 0.000002723 -0.000000451 -0.000000739 47 1 0.000002736 -0.000001961 -0.000001695 48 1 0.000002598 -0.000000998 -0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003111 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 0.000000179 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=-4.80D-12 R= 5.68D-01 Trust test= 5.68D-01 RLast= 4.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-3.44572964D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278082D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00000 -0.00000 2.59040 D16 0.54158 -0.00000 0.00000 -0.00000 -0.00000 0.54157 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00003 0.00003 2.85479 D74 -0.28468 0.00000 0.00000 0.00003 0.00003 -0.28466 D75 -0.29985 0.00000 0.00000 0.00003 0.00003 -0.29983 D76 2.84388 0.00000 0.00000 0.00003 0.00003 2.84391 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02811 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 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 0.000021 0.000004 NO Predicted change in Energy=-1.015471D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995286 7.984990 6.707000 2 9 0 -2.013255 10.796960 2.824108 3 9 0 2.465000 9.474905 0.055336 4 8 0 1.049349 8.394185 4.508634 5 7 0 1.082633 11.161256 5.094713 6 7 0 2.109831 10.877146 5.921978 7 7 0 2.698300 12.493213 4.451686 8 7 0 -0.529510 7.361455 6.476907 9 7 0 3.814724 4.262543 11.911972 10 6 0 3.050887 11.702716 5.498304 11 6 0 1.451412 12.117201 4.223882 12 6 0 -0.144336 10.404385 5.144987 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387561 8.322387 4.373127 15 6 0 -1.376798 7.100108 3.447924 16 6 0 -1.519751 7.874608 5.800607 17 6 0 -2.201348 7.297033 8.062448 18 6 0 -0.888214 7.035640 7.764945 19 6 0 3.015739 4.734968 11.210635 20 6 0 0.111599 6.450097 8.664309 21 6 0 -0.089924 6.416672 10.052584 22 6 0 0.857130 5.851875 10.892020 23 6 0 2.034204 5.314806 10.349166 24 6 0 2.251431 5.349833 8.964346 25 6 0 1.294783 5.913946 8.134134 26 6 0 0.063573 9.644276 2.769432 27 6 0 1.204418 9.322825 2.034223 28 6 0 1.351655 9.799481 0.739530 29 6 0 0.395580 10.598719 0.128777 30 6 0 -0.747997 10.925733 0.851696 31 6 0 -0.893004 10.448037 2.145214 32 1 0 4.024832 11.739394 5.967467 33 1 0 0.788543 12.504019 3.463086 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957268 4.125859 36 1 0 -2.739493 7.104873 8.980148 37 1 0 -0.985609 6.851348 10.484963 38 1 0 0.697364 5.831373 11.965102 39 1 0 3.163190 4.933177 8.548633 40 1 0 1.454078 5.936151 7.061430 41 1 0 1.973102 8.705230 2.482053 42 1 0 0.544971 10.954413 -0.884950 43 1 0 -1.528244 11.547351 0.425292 44 1 0 -0.975342 11.056836 4.874955 45 1 0 -0.275450 10.079371 6.178279 46 1 0 -0.498782 6.482917 3.651680 47 1 0 -2.274109 6.495438 3.601929 48 1 0 -1.346565 7.413058 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893711 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621615 4.241520 4.796236 0.000000 5 N 5.414569 3.856538 5.490905 2.828654 0.000000 6 N 5.919716 5.157817 6.042343 3.047501 1.349156 7 N 7.604435 5.265457 5.337837 4.418633 2.190427 8 N 2.553779 5.229448 7.393939 2.726431 4.352925 9 N 9.344761 12.619556 13.021915 8.917801 10.076288 10 C 7.199905 5.798039 5.910355 3.991488 2.080886 11 C 6.558517 3.963120 5.038439 3.755474 1.344683 12 C 4.052317 3.005570 5.794576 2.422959 1.442510 13 C 4.016608 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744876 3.802753 5.648780 2.947190 5.025300 16 C 1.735205 4.200384 7.172679 2.922230 4.251205 17 C 1.714895 6.302783 9.520072 4.939673 5.875730 18 C 2.541705 6.310714 8.753978 4.025339 5.294817 19 C 8.183996 11.505319 12.133054 7.885010 9.079570 20 C 3.979910 7.584073 9.423501 4.682786 5.989987 21 C 4.700392 8.668160 10.762221 5.995322 6.961786 22 C 6.075004 9.888588 11.538861 6.873711 7.864423 23 C 6.759514 10.151967 11.111028 6.675652 7.918064 24 C 6.290286 9.249933 9.819994 5.528693 7.079038 25 C 4.972989 7.936203 8.905999 4.399554 6.067730 26 C 5.254929 2.375896 3.627928 2.357817 2.957473 27 C 6.423562 3.626350 2.351210 2.647475 3.572290 28 C 7.602563 4.082040 1.346480 4.033905 4.571042 29 C 7.848731 3.620304 2.356024 4.946770 5.044701 30 C 6.926966 2.346885 3.614200 4.797122 4.627080 31 C 5.594289 1.355583 4.073177 3.684670 3.620962 32 H 7.995281 6.872219 6.520298 4.708729 3.122896 33 H 6.727701 3.342517 4.857859 4.248756 2.133473 34 H 4.076002 4.769019 5.747059 0.978935 3.238996 35 H 2.859139 2.265272 6.244622 3.361279 4.105007 36 H 2.450967 7.214967 10.599814 6.001007 6.794078 37 H 4.426845 8.678284 11.294551 6.499070 7.204702 38 H 6.776530 10.749990 12.579443 7.892453 8.703926 39 H 7.115617 9.692766 9.656648 5.724377 7.419383 40 H 4.911232 7.321527 7.913918 3.566863 5.595326 41 H 6.561539 4.514795 2.592937 2.248799 3.694725 42 H 8.887553 4.508484 2.599922 5.991653 6.007348 43 H 7.369022 2.559813 4.514188 5.767159 5.363697 44 H 4.107651 2.313174 6.129208 3.365007 2.072307 45 H 3.473252 3.845174 6.735419 2.717105 2.046700 46 H 4.221816 4.646447 5.538022 2.604615 5.144908 47 H 3.518569 4.379056 6.626816 3.933538 5.938516 48 H 4.646174 3.474806 4.927619 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431044 6.391808 0.000000 9 N 9.085133 11.164505 7.616794 0.000000 10 C 1.321610 1.358164 5.711694 9.852652 0.000000 11 C 2.203357 1.322123 5.622925 11.242224 2.086688 12 C 2.430738 3.595058 3.343919 9.959340 3.466979 13 C 3.268104 4.342750 2.936114 9.932266 4.233654 14 C 4.599727 5.839197 2.466887 10.018996 5.691438 15 C 5.704695 6.833706 3.156096 10.326848 6.707641 16 C 4.712094 6.398675 1.304333 8.879888 5.969633 17 C 5.998757 8.002777 2.305024 7.760159 7.319211 18 C 5.209796 7.322969 1.376178 6.856057 6.514275 19 C 8.155790 10.294392 6.471121 1.163372 9.010076 20 C 5.577820 7.807462 2.454857 5.389419 6.800957 21 C 6.465033 8.721732 3.724422 4.831549 7.651694 22 C 7.178017 9.432665 4.867733 3.509079 8.254519 23 C 7.109524 9.314012 5.075017 2.592271 8.085165 24 C 6.310882 8.461186 4.238821 3.509214 7.280913 25 C 5.494660 7.669226 2.858274 4.832110 6.598588 26 C 3.955463 4.229446 4.394131 11.252564 4.539599 27 C 4.283728 4.257601 5.156638 11.401318 4.590553 28 C 5.347332 4.780141 6.511547 12.710147 5.399594 29 C 6.047922 5.251587 7.185710 13.808742 6.091082 30 C 5.820422 5.224355 6.662943 13.694752 6.051957 31 C 4.844079 4.732867 5.331292 12.482491 5.326510 32 H 2.100660 2.150703 6.337816 9.554296 1.081679 33 H 3.230893 2.150493 6.104617 12.184554 3.146807 34 H 3.245665 4.995454 1.870689 8.083820 4.361170 35 H 5.084543 6.084250 3.317759 10.924785 6.118691 36 H 6.862827 8.894423 3.349041 7.722188 8.172631 37 H 6.827125 9.044460 4.066049 5.637504 8.043373 38 H 7.998389 10.238910 5.828092 3.490270 9.046061 39 H 6.583285 8.611343 4.881047 3.490887 7.425885 40 H 5.112905 7.166165 2.511530 5.648129 6.184371 41 H 4.070503 4.330610 4.901800 10.585480 4.386834 42 H 6.984915 5.956880 8.262009 14.806540 6.898224 43 H 6.625582 5.913559 7.425715 14.613677 6.835790 44 H 3.262949 3.967112 4.052265 10.891590 4.125075 45 H 2.528182 4.201303 2.746050 9.134563 3.763261 46 H 5.591812 6.854560 2.958830 9.579604 6.576965 47 H 6.618226 7.837106 3.472623 10.541182 7.685542 48 H 6.028581 6.809859 4.157304 11.270449 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325130 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811377 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953197 2.505704 1.501892 2.481009 17 C 7.163188 4.732707 4.781185 3.914677 4.691748 18 C 6.620818 4.331972 4.226438 3.661897 4.345059 19 C 10.283929 8.883718 8.850378 8.888765 9.227565 20 C 7.323152 5.299766 5.225424 4.916014 5.463379 21 C 8.297319 6.323712 6.461979 6.129588 6.763481 22 C 9.169053 7.399775 7.522655 7.323799 7.871664 23 C 9.172313 7.598245 7.554881 7.514457 7.902493 24 C 8.301162 6.773160 6.532751 6.569446 6.830697 25 C 7.334505 5.583019 5.284148 5.209676 5.523124 26 C 3.186986 2.502848 1.520204 2.534761 3.001301 27 C 3.558672 3.558898 2.529422 3.631763 3.688047 28 C 4.185987 4.691689 3.804271 4.784155 4.697495 29 C 4.493379 5.048924 4.347065 5.135737 5.137931 30 C 4.198647 4.366756 3.844404 4.425713 4.665961 31 C 3.550107 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596352 7.553058 33 H 1.080664 2.847370 3.527434 4.801006 5.821614 34 H 4.367839 2.664206 1.921353 2.471337 3.047986 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081409 5.685955 5.839994 4.953252 5.697584 37 H 8.536358 6.468938 6.753585 6.299211 7.052293 38 H 10.000335 8.254385 8.482541 8.257733 8.857436 39 H 8.558262 7.242834 6.880249 7.044922 7.164099 40 H 6.801255 5.117890 4.578748 4.582140 4.735619 41 H 3.866223 3.802878 2.723067 3.875149 3.838117 42 H 5.317319 6.094080 5.431388 6.189477 6.109227 43 H 4.861313 5.049465 4.694528 5.099568 5.379331 44 H 2.727160 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989643 4.211117 2.772593 2.166578 1.092407 47 H 6.772779 4.711350 3.507551 2.172200 1.092936 48 H 5.768925 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716916 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217349 5.715420 10.201494 6.704823 27 C 4.868683 7.214054 6.515481 10.418054 7.307862 28 C 6.128997 8.515351 7.874788 11.750000 8.692424 29 C 6.577152 8.977100 8.523774 12.808450 9.494578 30 C 5.864869 8.202112 7.933820 12.641159 9.044730 31 C 4.514116 6.830392 6.574637 11.406107 7.713063 32 H 6.760682 7.930249 7.035216 8.807444 7.110768 33 H 5.676590 7.563484 7.156862 11.195672 8.010053 34 H 2.411574 4.130466 3.107318 7.020440 3.705660 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611673 2.942314 37 H 4.824476 2.746859 2.727994 4.584370 2.163250 38 H 6.862318 5.077538 4.648186 2.673236 3.408985 39 H 6.175241 5.882385 4.631241 2.673440 3.409786 40 H 3.767088 4.026931 2.681443 4.593204 2.153046 41 H 4.889044 7.109842 6.235671 9.645631 6.838940 42 H 7.644930 10.048614 9.603723 13.823508 10.567167 43 H 6.510232 8.766096 8.639195 13.541786 9.826112 44 H 3.358539 5.079303 4.952741 9.799774 6.063224 45 H 2.559668 3.873059 3.486730 8.044823 4.416082 46 H 2.756278 4.797540 4.168465 8.517334 5.049761 47 H 2.702841 4.532558 4.420772 9.432611 5.596547 48 H 3.435153 5.726779 5.396695 10.188785 6.502495 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967765 8.999359 8.948746 7.848943 6.649155 27 C 8.626422 9.519909 9.267741 8.056519 6.988385 28 C 10.012718 10.904183 10.626537 9.394496 8.353490 29 C 10.779944 11.772551 11.621583 10.443288 9.318874 30 C 10.267475 11.363476 11.376515 10.290885 9.073305 31 C 8.911977 10.034654 10.110561 9.076327 7.823781 32 H 7.870882 8.303520 8.027280 7.276862 6.788480 33 H 9.013822 9.972201 10.032674 9.142553 8.093456 34 H 5.029121 5.919991 5.767524 4.660860 3.470302 35 H 6.798030 8.064152 8.383623 7.524474 6.151315 36 H 2.940061 4.261567 5.278896 5.290533 4.290621 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413705 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173525 8.950674 8.566806 7.304537 6.340142 42 H 11.858493 12.838628 12.658134 11.460015 10.359170 43 H 11.003517 12.152401 12.248222 11.207614 9.956454 44 H 7.008775 8.164229 8.485001 7.726904 6.498078 45 H 5.334794 6.432248 6.740318 6.042832 4.862280 46 H 6.414290 7.393188 7.255124 6.088675 4.861378 47 H 6.810860 7.960167 8.092012 7.109742 5.797931 48 H 7.817833 8.910152 8.888501 7.764009 6.487894 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409709 6.183888 6.968710 7.043654 33 H 3.030655 3.512065 3.879352 3.860337 3.416329 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062527 4.102169 36 H 7.271776 8.289729 9.586771 10.019103 9.199824 37 H 8.272282 9.073005 10.446423 11.099598 10.462166 38 H 9.974982 10.538961 11.924238 12.763905 12.310539 39 H 8.074728 8.095883 9.377882 10.519126 10.509565 40 H 5.839944 6.066688 7.409604 8.421499 8.264737 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740054 3.978430 4.908930 4.961402 4.031810 45 H 3.453184 4.464926 5.683819 6.108722 5.414066 46 H 3.329984 3.685395 4.785847 5.490953 5.257436 47 H 4.009112 4.748891 5.679453 6.002244 5.433260 48 H 2.665062 3.207687 3.966853 4.283288 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965038 4.162949 0.000000 34 H 4.428195 4.989117 4.939225 0.000000 35 H 2.822376 7.099864 4.712156 3.477652 0.000000 36 H 7.829597 8.735624 8.487390 5.170401 5.219458 37 H 9.082740 8.330984 9.187332 5.557966 6.815589 38 H 10.966907 9.052535 10.808182 6.942235 8.936794 39 H 9.373909 7.330036 9.424404 4.961391 8.060584 40 H 7.073549 6.440743 7.518505 2.702725 5.604246 41 H 3.371261 5.056072 4.098342 3.176402 4.531535 42 H 3.392062 7.725364 4.622340 6.934254 6.071688 43 H 2.137792 7.847882 3.938389 6.552724 4.573022 44 H 2.798018 5.163449 2.683096 3.642086 2.564056 45 H 4.096694 4.614385 3.792529 2.553043 3.056115 46 H 4.259933 7.311396 6.160068 2.614720 3.063811 47 H 4.433114 8.530622 6.745529 3.861263 2.517166 48 H 3.079325 7.764581 5.621795 3.716572 2.482325 36 37 38 39 40 36 H 0.000000 37 H 2.324835 0.000000 38 H 4.726917 2.462429 0.000000 39 H 6.304296 4.963999 4.308053 0.000000 40 H 4.757460 4.302352 4.962821 2.477659 0.000000 41 H 8.185043 8.731404 9.990734 7.242104 5.376605 42 H 11.087237 12.184119 13.834472 11.493600 9.442161 43 H 9.715364 11.115030 13.068778 11.478045 9.187935 44 H 5.965136 7.011307 8.965131 8.253638 6.074880 45 H 4.771752 5.428811 7.244251 6.627680 4.575751 46 H 5.813792 6.860503 8.424266 6.308080 3.967242 47 H 5.432608 7.011638 8.900185 7.514969 5.116672 48 H 6.732034 8.111480 9.907130 8.017541 5.634214 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958050 4.510634 0.000000 45 H 4.539420 7.164356 6.068057 1.773115 0.000000 46 H 3.523763 6.454821 6.092443 4.758597 4.400915 47 H 4.916919 6.925442 6.014080 4.910574 4.845285 48 H 3.563210 5.188125 4.585722 4.419879 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432605727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888519475 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000012 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 624. Iteration 1 A*A^-1 deviation from orthogonality is 4.68D-15 for 1358 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 1277 220. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000124 -0.000003053 -0.000001905 2 9 -0.000000503 -0.000001645 -0.000000885 3 9 0.000002075 0.000002602 0.000001303 4 8 0.000000620 0.000000637 0.000000318 5 7 -0.000002045 0.000000676 0.000000743 6 7 -0.000002229 0.000001452 0.000001325 7 7 -0.000002908 0.000002134 0.000001927 8 7 0.000000509 -0.000000855 -0.000000602 9 7 0.000000089 0.000002087 0.000001213 10 6 -0.000002711 0.000002326 0.000001853 11 6 -0.000002305 0.000001222 0.000001087 12 6 -0.000001524 -0.000000400 0.000000038 13 6 0.000000224 -0.000000185 -0.000000121 14 6 0.000000735 -0.000001380 -0.000000931 15 6 0.000002343 -0.000001139 -0.000001125 16 6 0.000000305 -0.000001540 -0.000001148 17 6 -0.000000427 -0.000002493 -0.000001483 18 6 -0.000000011 -0.000001398 -0.000000924 19 6 0.000000370 0.000001319 0.000001133 20 6 0.000000058 -0.000000694 -0.000000327 21 6 -0.000000714 -0.000000959 -0.000000568 22 6 -0.000000743 -0.000000273 -0.000000062 23 6 -0.000000021 0.000000813 0.000000391 24 6 0.000000830 0.000001137 0.000000425 25 6 0.000000762 0.000000422 0.000000129 26 6 0.000000421 0.000000174 0.000000041 27 6 0.000001201 0.000001253 0.000000542 28 6 0.000001514 0.000001510 0.000000727 29 6 0.000001081 0.000000828 0.000000342 30 6 0.000000470 -0.000000269 -0.000000290 31 6 0.000000148 -0.000000605 -0.000000351 32 1 -0.000003048 0.000003083 0.000002453 33 1 -0.000002334 0.000000653 0.000000806 34 1 0.000000529 0.000000454 0.000000223 35 1 0.000000348 -0.000001992 -0.000001346 36 1 -0.000000658 -0.000003138 -0.000001865 37 1 -0.000001266 -0.000001813 -0.000000959 38 1 -0.000001197 -0.000000601 -0.000000155 39 1 0.000001406 0.000001929 0.000001020 40 1 0.000001326 0.000000707 0.000000228 41 1 0.000001455 0.000001825 0.000000910 42 1 0.000001354 0.000001082 0.000000461 43 1 0.000000141 -0.000000876 -0.000000579 44 1 -0.000001845 -0.000000984 -0.000000408 45 1 -0.000001742 -0.000000611 -0.000000082 46 1 0.000002710 -0.000000458 -0.000000742 47 1 0.000002728 -0.000001963 -0.000001702 48 1 0.000002602 -0.000000999 -0.000001075 ------------------------------------------------------------------- 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 0.000000271 RMS 0.000000052 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= 4.91D-11 DEPred=-1.02D-11 R=-4.84D+00 Trust test=-4.84D+00 RLast= 6.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-5.52772057D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278072D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 -0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00001 -0.00001 -3.05398 D13 0.09594 -0.00000 0.00000 -0.00001 -0.00001 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00001 0.00001 2.59041 D16 0.54157 0.00000 0.00000 0.00001 0.00001 0.54158 D17 1.48099 0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94594 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00608 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11333 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07742 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02835 D73 2.85479 -0.00000 0.00000 -0.00003 -0.00003 2.85476 D74 -0.28466 -0.00000 0.00000 -0.00003 -0.00003 -0.28469 D75 -0.29983 -0.00000 0.00000 -0.00004 -0.00004 -0.29986 D76 2.84391 -0.00000 0.00000 -0.00004 -0.00004 2.84388 D77 3.13310 0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02811 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.730502D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995279 7.984999 6.707002 2 9 0 -2.013258 10.796947 2.824103 3 9 0 2.465014 9.474919 0.055345 4 8 0 1.049352 8.394187 4.508638 5 7 0 1.082622 11.161264 5.094713 6 7 0 2.109822 10.877159 5.921978 7 7 0 2.698277 12.493239 4.451694 8 7 0 -0.529508 7.361451 6.476905 9 7 0 3.814717 4.262518 11.911963 10 6 0 3.050870 11.702740 5.498308 11 6 0 1.451392 12.117216 4.223887 12 6 0 -0.144342 10.404385 5.144985 13 6 0 -0.083826 9.167761 4.205479 14 6 0 -1.387557 8.322381 4.373125 15 6 0 -1.376785 7.100101 3.447924 16 6 0 -1.519748 7.874606 5.800606 17 6 0 -2.201342 7.297044 8.062452 18 6 0 -0.888210 7.035642 7.764945 19 6 0 3.015734 4.734948 11.210628 20 6 0 0.111601 6.450095 8.664308 21 6 0 -0.089900 6.416713 10.052587 22 6 0 0.857152 5.851910 10.892022 23 6 0 2.034201 5.314793 10.349162 24 6 0 2.251405 5.349777 8.964336 25 6 0 1.294760 5.913897 8.134127 26 6 0 0.063577 9.644274 2.769434 27 6 0 1.204427 9.322831 2.034228 28 6 0 1.351664 9.799488 0.739535 29 6 0 0.395587 10.598720 0.128779 30 6 0 -0.747995 10.925728 0.851695 31 6 0 -0.893003 10.448030 2.145212 32 1 0 4.024815 11.739426 5.967473 33 1 0 0.788520 12.504031 3.463092 34 1 0 0.848975 7.941035 5.352922 35 1 0 -2.242247 8.957259 4.125853 36 1 0 -2.739485 7.104888 8.980153 37 1 0 -0.985564 6.851429 10.484969 38 1 0 0.697404 5.831442 11.965107 39 1 0 3.163146 4.933083 8.548619 40 1 0 1.454037 5.936070 7.061419 41 1 0 1.973112 8.705240 2.482061 42 1 0 0.544979 10.954415 -0.884947 43 1 0 -1.528243 11.547341 0.425288 44 1 0 -0.975350 11.056831 4.874948 45 1 0 -0.275460 10.079374 6.178278 46 1 0 -0.498769 6.482912 3.651686 47 1 0 -2.274096 6.495429 3.601925 48 1 0 -1.346548 7.413049 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893702 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621610 4.241520 4.796238 0.000000 5 N 5.414555 3.856535 5.490901 2.828658 0.000000 6 N 5.919705 5.157814 6.042336 3.047504 1.349156 7 N 7.604421 5.265455 5.337842 4.418645 2.190427 8 N 2.553779 5.229447 7.393939 2.726430 4.352930 9 N 9.344760 12.619558 13.021913 8.917800 10.076306 10 C 7.199893 5.798036 5.910352 3.991496 2.080886 11 C 6.558503 3.963118 5.038443 3.755485 1.344683 12 C 4.052304 3.005568 5.794574 2.422961 1.442510 13 C 4.016603 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985707 5.900328 2.441730 3.831674 15 C 3.744884 3.802752 5.648785 2.947188 5.025300 16 C 1.735204 4.200380 7.172681 2.922228 4.251203 17 C 1.714895 6.302777 9.520072 4.939669 5.875720 18 C 2.541704 6.310710 8.753977 4.025336 5.294816 19 C 8.183995 11.505320 12.133053 7.885009 9.079586 20 C 3.979910 7.584071 9.423500 4.682784 5.989992 21 C 4.700393 8.668145 10.762205 5.995304 6.961759 22 C 6.075005 9.888576 11.538846 6.873696 7.864405 23 C 6.759512 10.151967 11.111026 6.675651 7.918078 24 C 6.290283 9.249944 9.820008 5.528708 7.079083 25 C 4.972986 7.936215 8.906014 4.399572 6.067775 26 C 5.254925 2.375896 3.627928 2.357818 2.957471 27 C 6.423561 3.626350 2.351210 2.647476 3.572288 28 C 7.602562 4.082040 1.346480 4.033906 4.571038 29 C 7.848728 3.620304 2.356024 4.946771 5.044697 30 C 6.926961 2.346885 3.614200 4.797123 4.627077 31 C 5.594284 1.355584 4.073177 3.684670 3.620960 32 H 7.995270 6.872216 6.520294 4.708737 3.122896 33 H 6.727685 3.342514 4.857869 4.248767 2.133473 34 H 4.075997 4.769018 5.747061 0.978935 3.239003 35 H 2.859139 2.265269 6.244623 3.361279 4.105007 36 H 2.450968 7.214961 10.599814 6.001002 6.794066 37 H 4.426847 8.678256 11.294523 6.499040 7.204647 38 H 6.776532 10.749971 12.579420 7.892431 8.703890 39 H 7.115613 9.692788 9.656674 5.724405 7.419453 40 H 4.911225 7.321550 7.913950 3.566903 5.595403 41 H 6.561539 4.514795 2.592937 2.248800 3.694723 42 H 8.887551 4.508484 2.599922 5.991654 6.007344 43 H 7.369016 2.559814 4.514188 5.767159 5.363693 44 H 4.107637 2.313170 6.129203 3.365008 2.072306 45 H 3.473237 3.845171 6.735419 2.717108 2.046701 46 H 4.221822 4.646447 5.538031 2.604615 5.144910 47 H 3.518583 4.379053 6.626820 3.933537 5.938517 48 H 4.646182 3.474806 4.927621 3.338422 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431051 6.391817 0.000000 9 N 9.085157 11.164534 7.616793 0.000000 10 C 1.321610 1.358164 5.711703 9.852682 0.000000 11 C 2.203357 1.322123 5.622932 11.242247 2.086688 12 C 2.430739 3.595059 3.343922 9.959352 3.466979 13 C 3.268104 4.342755 2.936114 9.932268 4.233656 14 C 4.599728 5.839201 2.466886 10.018993 5.691441 15 C 5.704695 6.833712 3.156091 10.326836 6.707645 16 C 4.712094 6.398676 1.304333 8.879887 5.969635 17 C 5.998749 8.002767 2.305024 7.760158 7.319202 18 C 5.209796 7.322969 1.376178 6.856056 6.514277 19 C 8.155812 10.294419 6.471120 1.163372 9.010104 20 C 5.577828 7.807471 2.454856 5.389419 6.800966 21 C 6.465005 8.721703 3.724417 4.831550 7.651665 22 C 7.177997 9.432646 4.867729 3.509080 8.254499 23 C 7.109542 9.314033 5.075015 2.592271 8.085188 24 C 6.310938 8.461246 4.238823 3.509214 7.280978 25 C 5.494716 7.669283 2.858277 4.832110 6.598649 26 C 3.955460 4.229450 4.394130 11.252565 4.539599 27 C 4.283722 4.257607 5.156638 11.401317 4.590552 28 C 5.347325 4.780144 6.511547 12.710146 5.399591 29 C 6.047915 5.251588 7.185709 13.808742 6.091078 30 C 5.820416 5.224354 6.662942 13.694753 6.051953 31 C 4.844075 4.732867 5.331291 12.482492 5.326507 32 H 2.100660 2.150703 6.337826 9.554332 1.081679 33 H 3.230893 2.150493 6.104622 12.184574 3.146808 34 H 3.245672 4.995467 1.870687 8.083820 4.361182 35 H 5.084544 6.084250 3.317759 10.924785 6.118692 36 H 6.862816 8.894409 3.349041 7.722185 8.172619 37 H 6.827064 9.044396 4.066041 5.637506 8.043308 38 H 7.998349 10.238867 5.828087 3.490270 9.046017 39 H 6.583371 8.611437 4.881051 3.490887 7.425985 40 H 5.112998 7.166258 2.511536 5.648130 6.184471 41 H 4.070498 4.330619 4.901801 10.585478 4.386835 42 H 6.984908 5.956879 8.262009 14.806539 6.898219 43 H 6.625576 5.913556 7.425714 14.613678 6.835785 44 H 3.262950 3.967108 4.052269 10.891603 4.125073 45 H 2.528185 4.201303 2.746056 9.134578 3.763263 46 H 5.591814 6.854571 2.958823 9.579587 6.576972 47 H 6.618228 7.837111 3.472620 10.541170 7.685546 48 H 6.028579 6.809863 4.157299 11.270436 6.879825 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953195 2.505703 1.501892 2.481010 17 C 7.163177 4.732698 4.781181 3.914677 4.691753 18 C 6.620817 4.331969 4.226435 3.661896 4.345058 19 C 10.283949 8.883729 8.850380 8.888763 9.227554 20 C 7.323158 5.299769 5.225423 4.916012 5.463374 21 C 8.297292 6.323690 6.461963 6.129582 6.763481 22 C 9.169035 7.399760 7.522643 7.323794 7.871661 23 C 9.172329 7.598253 7.554881 7.514454 7.902483 24 C 8.301211 6.773191 6.532766 6.569447 6.830681 25 C 7.334553 5.583052 5.284165 5.209678 5.523109 26 C 3.186991 2.502847 1.520204 2.534762 3.001302 27 C 3.558678 3.558897 2.529422 3.631765 3.688051 28 C 4.185991 4.691686 3.804271 4.784156 4.697499 29 C 4.493380 5.048922 4.347064 5.135737 5.137934 30 C 4.198646 4.366753 3.844404 4.425712 4.665962 31 C 3.550107 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596356 7.553062 33 H 1.080664 2.847369 3.527439 4.801007 5.821619 34 H 4.367851 2.664209 1.921353 2.471335 3.047982 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081395 5.685944 5.839989 4.953253 5.697590 37 H 8.536300 6.468893 6.753556 6.299201 7.052297 38 H 10.000297 8.254357 8.482521 8.257726 8.857436 39 H 8.558339 7.242883 6.880275 7.044926 7.164079 40 H 6.801335 5.117946 4.578781 4.582145 4.735596 41 H 3.866230 3.802877 2.723067 3.875151 3.838121 42 H 5.317319 6.094077 5.431388 6.189477 6.109230 43 H 4.861311 5.049462 4.694528 5.099566 5.379332 44 H 2.727155 1.090495 2.193534 2.810509 4.225312 45 H 3.309752 1.091109 2.181672 2.753609 4.188534 46 H 5.989652 4.211117 2.772594 2.166578 1.092407 47 H 6.772783 4.711350 3.507551 2.172200 1.092936 48 H 5.768929 4.233531 2.815952 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590448 2.535598 1.466745 4.226047 0.000000 21 C 4.716912 3.032129 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451244 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942894 3.760036 2.451131 2.424764 25 C 4.148633 3.760447 2.481928 3.717060 1.403020 26 C 3.850538 6.217346 5.715417 10.201495 6.704821 27 C 4.868684 7.214052 6.515479 10.418053 7.307861 28 C 6.128997 8.515350 7.874786 11.749999 8.692422 29 C 6.577152 8.977097 8.523772 12.808450 9.494577 30 C 5.864867 8.202108 7.933817 12.641160 9.044729 31 C 4.514113 6.830387 6.574634 11.406108 7.713062 32 H 6.760684 7.930241 7.035219 8.807476 7.110780 33 H 5.676588 7.563472 7.156860 11.195689 8.010057 34 H 2.411572 4.130461 3.107314 7.020439 3.705657 35 H 2.121070 4.272563 4.332322 9.781019 5.694211 36 H 3.491382 1.081063 2.215568 6.611670 2.942312 37 H 4.824469 2.746867 2.727993 4.584372 2.163249 38 H 6.862315 5.077542 4.648186 2.673237 3.408985 39 H 6.175243 5.882380 4.631240 2.673440 3.409785 40 H 3.767090 4.026923 2.681441 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645630 6.838939 42 H 7.644929 10.048612 9.603721 13.823508 10.567166 43 H 6.510230 8.766091 8.639191 13.541787 9.826111 44 H 3.358536 5.079295 4.952740 9.799786 6.063228 45 H 2.559666 3.873047 3.486729 8.044837 4.416087 46 H 2.756277 4.797543 4.168461 8.517319 5.049752 47 H 2.702844 4.532569 4.420774 9.432601 5.596545 48 H 3.435154 5.726784 5.396694 10.188773 6.502489 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967750 8.999346 8.948746 7.848957 6.649170 27 C 8.626406 9.519895 9.267740 8.056533 6.988401 28 C 10.012702 10.904168 10.626536 9.394510 8.353504 29 C 10.779928 11.772537 11.621582 10.443301 9.318888 30 C 10.267459 11.363463 11.376514 10.290898 9.073318 31 C 8.911962 10.034642 10.110560 9.076339 7.823795 32 H 7.870852 8.303500 8.027306 7.276935 6.788547 33 H 9.013796 9.972182 10.032688 9.142597 8.093498 34 H 5.029105 5.919977 5.767523 4.660873 3.470319 35 H 6.798025 8.064149 8.383623 7.524477 6.151319 36 H 2.940068 4.261571 5.278892 5.290524 4.290612 37 H 1.085425 2.135493 3.390970 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159207 1.085231 2.150504 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173509 8.950659 8.566805 7.304552 6.340158 42 H 11.858477 12.838614 12.658133 11.460028 10.359184 43 H 11.003502 12.152389 12.248222 11.207626 9.956467 44 H 7.008756 8.164217 8.485011 7.726934 6.498109 45 H 5.334772 6.432234 6.740329 6.042868 4.862318 46 H 6.414288 7.393182 7.255110 6.088654 4.861357 47 H 6.810870 7.960172 8.092004 7.109721 5.797910 48 H 7.817831 8.910147 8.888490 7.763994 6.487880 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409708 6.183884 6.968705 7.043650 33 H 3.030662 3.512074 3.879361 3.860343 3.416331 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062525 4.102167 36 H 7.271773 8.289728 9.586770 10.019100 9.199820 37 H 8.272253 9.072977 10.446395 11.099569 10.462138 38 H 9.974961 10.538938 11.924215 12.763883 12.310518 39 H 8.074753 8.095909 9.377907 10.519151 10.509589 40 H 5.839974 6.066721 7.409635 8.421527 8.264763 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740050 3.978426 4.908925 4.961396 4.031804 45 H 3.453183 4.464926 5.683818 6.108720 5.414064 46 H 3.329987 3.685402 4.785855 5.490959 5.257440 47 H 4.009112 4.748894 5.679456 6.002245 5.433258 48 H 2.665062 3.207688 3.966855 4.283290 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360999 0.000000 33 H 2.965041 4.162949 0.000000 34 H 4.428195 4.989129 4.939236 0.000000 35 H 2.822374 7.099865 4.712154 3.477652 0.000000 36 H 7.829592 8.735613 8.487375 5.170396 5.219459 37 H 9.082712 8.330917 9.187276 5.557939 6.815580 38 H 10.966887 9.052488 10.808146 6.942215 8.936788 39 H 9.373932 7.330150 9.424473 4.961415 8.060591 40 H 7.073575 6.440851 7.518576 2.702766 5.604252 41 H 3.371261 5.056072 4.098353 3.176404 4.531536 42 H 3.392062 7.725358 4.622344 6.934255 6.071687 43 H 2.137792 7.847876 3.938388 6.552724 4.573020 44 H 2.798013 5.163448 2.683089 3.642088 2.564054 45 H 4.096692 4.614387 3.792526 2.553049 3.056115 46 H 4.259935 7.311403 6.160078 2.614716 3.063811 47 H 4.433112 8.530627 6.745531 3.861260 2.517165 48 H 3.079326 7.764582 5.621800 3.716567 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324855 0.000000 38 H 4.726925 2.462431 0.000000 39 H 6.304285 4.964000 4.308053 0.000000 40 H 4.757447 4.302351 4.962822 2.477660 0.000000 41 H 8.185042 8.731376 9.990712 7.242132 5.376641 42 H 11.087235 12.184090 13.834449 11.493625 9.442188 43 H 9.715360 11.115002 13.068758 11.478068 9.187959 44 H 5.965127 7.011266 8.965108 8.253684 6.074930 45 H 4.771739 5.428763 7.244224 6.627732 4.575813 46 H 5.813796 6.860505 8.424263 6.308054 3.967211 47 H 5.432621 7.011658 8.900197 7.514938 5.116635 48 H 6.732040 8.111481 9.907127 8.017522 5.634195 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466466 5.958044 4.510628 0.000000 45 H 4.539421 7.164354 6.068054 1.773115 0.000000 46 H 3.523771 6.454827 6.092446 4.758596 4.400917 47 H 4.916923 6.925443 6.014078 4.910572 4.845286 48 H 3.563210 5.188128 4.585724 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737404 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431249273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887162997 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000018 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2390 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2198 1152. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000330 -0.000002973 -0.000001816 2 9 -0.000000551 -0.000001603 -0.000000998 3 9 0.000002151 0.000002569 0.000001270 4 8 0.000000630 0.000000869 0.000000445 5 7 -0.000002059 0.000000656 0.000000902 6 7 -0.000002334 0.000001446 0.000001208 7 7 -0.000002686 0.000002196 0.000001778 8 7 0.000000352 -0.000000909 -0.000000684 9 7 0.000000185 0.000002029 0.000001314 10 6 -0.000002769 0.000002332 0.000001974 11 6 -0.000002527 0.000000989 0.000001144 12 6 -0.000001289 -0.000000300 -0.000000019 13 6 -0.000000011 -0.000000189 -0.000000147 14 6 0.000000801 -0.000001214 -0.000001008 15 6 0.000002241 -0.000001207 -0.000001132 16 6 0.000000488 -0.000001759 -0.000001033 17 6 -0.000000306 -0.000002581 -0.000001595 18 6 0.000000070 -0.000001328 -0.000000837 19 6 -0.000000038 0.000001570 0.000000759 20 6 0.000000022 -0.000000598 -0.000000498 21 6 -0.000000672 -0.000001066 -0.000000514 22 6 -0.000000620 -0.000000358 -0.000000113 23 6 0.000000209 0.000000697 0.000000497 24 6 0.000000804 0.000001134 0.000000710 25 6 0.000000774 0.000000476 0.000000155 26 6 0.000000577 0.000000120 -0.000000011 27 6 0.000001143 0.000001200 0.000000622 28 6 0.000001387 0.000001588 0.000000723 29 6 0.000001149 0.000000786 0.000000322 30 6 0.000000411 -0.000000269 -0.000000186 31 6 0.000000177 -0.000000544 -0.000000476 32 1 -0.000002992 0.000003065 0.000002446 33 1 -0.000002311 0.000000711 0.000000796 34 1 0.000000585 0.000000452 0.000000155 35 1 0.000000356 -0.000002028 -0.000001313 36 1 -0.000000729 -0.000003100 -0.000001868 37 1 -0.000001294 -0.000001869 -0.000000939 38 1 -0.000001227 -0.000000626 -0.000000200 39 1 0.000001388 0.000002003 0.000001018 40 1 0.000001359 0.000000735 0.000000254 41 1 0.000001456 0.000001817 0.000000916 42 1 0.000001355 0.000001082 0.000000460 43 1 0.000000140 -0.000000872 -0.000000571 44 1 -0.000001857 -0.000001090 -0.000000274 45 1 -0.000001683 -0.000000634 -0.000000150 46 1 0.000002736 -0.000000453 -0.000000736 47 1 0.000002744 -0.000001957 -0.000001693 48 1 0.000002599 -0.000000998 -0.000001057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003100 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 0.000000193 RMS 0.000000048 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= -1.91D-11 DEPred=-1.73D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-4.14370643D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278084D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00001 0.00001 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00001 -0.00001 2.59040 D16 0.54158 -0.00000 0.00000 -0.00001 -0.00001 0.54157 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94594 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00608 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11333 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07742 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32950 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02835 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85476 0.00000 0.00000 0.00003 0.00003 2.85479 D74 -0.28469 0.00000 0.00000 0.00003 0.00003 -0.28466 D75 -0.29986 0.00000 0.00000 0.00003 0.00003 -0.29983 D76 2.84388 0.00000 0.00000 0.00003 0.00003 2.84391 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.190155D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995285 7.984992 6.707001 2 9 0 -2.013257 10.796957 2.824106 3 9 0 2.465004 9.474909 0.055339 4 8 0 1.049349 8.394185 4.508634 5 7 0 1.082630 11.161257 5.094714 6 7 0 2.109829 10.877147 5.921979 7 7 0 2.698297 12.493215 4.451689 8 7 0 -0.529510 7.361454 6.476906 9 7 0 3.814724 4.262541 11.911970 10 6 0 3.050884 11.702718 5.498306 11 6 0 1.451409 12.117202 4.223884 12 6 0 -0.144338 10.404384 5.144986 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387561 8.322385 4.373126 15 6 0 -1.376796 7.100107 3.447923 16 6 0 -1.519751 7.874607 5.800606 17 6 0 -2.201347 7.297035 8.062449 18 6 0 -0.888213 7.035640 7.764944 19 6 0 3.015740 4.734966 11.210633 20 6 0 0.111599 6.450097 8.664308 21 6 0 -0.089919 6.416680 10.052584 22 6 0 0.857135 5.851882 10.892020 23 6 0 2.034204 5.314805 10.349165 24 6 0 2.251426 5.349823 8.964344 25 6 0 1.294778 5.913937 8.134132 26 6 0 0.063573 9.644276 2.769433 27 6 0 1.204420 9.322826 2.034225 28 6 0 1.351657 9.799483 0.739532 29 6 0 0.395582 10.598720 0.128777 30 6 0 -0.747997 10.925732 0.851695 31 6 0 -0.893004 10.448036 2.145213 32 1 0 4.024829 11.739397 5.967470 33 1 0 0.788540 12.504020 3.463087 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957266 4.125858 36 1 0 -2.739491 7.104877 8.980149 37 1 0 -0.985600 6.851364 10.484964 38 1 0 0.697372 5.831388 11.965103 39 1 0 3.163182 4.933160 8.548630 40 1 0 1.454070 5.936136 7.061428 41 1 0 1.973103 8.705232 2.482055 42 1 0 0.544974 10.954414 -0.884949 43 1 0 -1.528243 11.547349 0.425290 44 1 0 -0.975344 11.056835 4.874954 45 1 0 -0.275453 10.079371 6.178279 46 1 0 -0.498780 6.482916 3.651681 47 1 0 -2.274107 6.495436 3.601928 48 1 0 -1.346563 7.413056 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893710 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621614 4.241521 4.796236 0.000000 5 N 5.414565 3.856539 5.490904 2.828654 0.000000 6 N 5.919712 5.157817 6.042342 3.047501 1.349156 7 N 7.604431 5.265459 5.337836 4.418633 2.190427 8 N 2.553779 5.229449 7.393939 2.726430 4.352925 9 N 9.344761 12.619557 13.021913 8.917801 10.076289 10 C 7.199901 5.798040 5.910354 3.991489 2.080886 11 C 6.558514 3.963121 5.038438 3.755475 1.344683 12 C 4.052314 3.005571 5.794575 2.422959 1.442509 13 C 4.016607 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744878 3.802753 5.648782 2.947189 5.025300 16 C 1.735205 4.200384 7.172679 2.922229 4.251204 17 C 1.714895 6.302783 9.520072 4.939672 5.875727 18 C 2.541705 6.310714 8.753977 4.025338 5.294815 19 C 8.183996 11.505319 12.133052 7.885009 9.079570 20 C 3.979910 7.584073 9.423500 4.682786 5.989986 21 C 4.700392 8.668157 10.762217 5.995318 6.961779 22 C 6.075004 9.888586 11.538857 6.873708 7.864417 23 C 6.759514 10.151967 11.111026 6.675652 7.918065 24 C 6.290285 9.249935 9.819995 5.528696 7.079045 25 C 4.972989 7.936205 8.906001 4.399557 6.067737 26 C 5.254928 2.375896 3.627928 2.357817 2.957472 27 C 6.423562 3.626350 2.351210 2.647475 3.572290 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848731 3.620304 2.356024 4.946770 5.044701 30 C 6.926966 2.346885 3.614200 4.797122 4.627080 31 C 5.594289 1.355584 4.073177 3.684670 3.620963 32 H 7.995277 6.872220 6.520296 4.708729 3.122896 33 H 6.727698 3.342518 4.857859 4.248757 2.133473 34 H 4.076001 4.769019 5.747059 0.978935 3.238996 35 H 2.859139 2.265272 6.244623 3.361279 4.105007 36 H 2.450967 7.214966 10.599814 6.001006 6.794074 37 H 4.426845 8.678279 11.294545 6.499064 7.204690 38 H 6.776531 10.749986 12.579437 7.892449 8.703917 39 H 7.115616 9.692771 9.656652 5.724382 7.419395 40 H 4.911231 7.321532 7.913924 3.566870 5.595339 41 H 6.561538 4.514795 2.592937 2.248799 3.694724 42 H 8.887553 4.508484 2.599922 5.991653 6.007348 43 H 7.369022 2.559813 4.514188 5.767159 5.363697 44 H 4.107648 2.313175 6.129207 3.365007 2.072307 45 H 3.473248 3.845174 6.735419 2.717105 2.046700 46 H 4.221818 4.646447 5.538024 2.604615 5.144907 47 H 3.518572 4.379056 6.626818 3.933538 5.938516 48 H 4.646176 3.474806 4.927621 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431044 6.391809 0.000000 9 N 9.085134 11.164506 7.616794 0.000000 10 C 1.321610 1.358164 5.711694 9.852653 0.000000 11 C 2.203357 1.322124 5.622926 11.242225 2.086688 12 C 2.430738 3.595059 3.343919 9.959341 3.466979 13 C 3.268104 4.342751 2.936114 9.932266 4.233654 14 C 4.599727 5.839198 2.466887 10.018995 5.691438 15 C 5.704694 6.833707 3.156095 10.326846 6.707641 16 C 4.712093 6.398675 1.304333 8.879888 5.969633 17 C 5.998753 8.002773 2.305024 7.760159 7.319207 18 C 5.209793 7.322967 1.376178 6.856057 6.514273 19 C 8.155790 10.294393 6.471121 1.163372 9.010077 20 C 5.577819 7.807461 2.454856 5.389419 6.800955 21 C 6.465025 8.721723 3.724421 4.831549 7.651685 22 C 7.178010 9.432658 4.867732 3.509079 8.254512 23 C 7.109524 9.314012 5.075016 2.592271 8.085166 24 C 6.310890 8.461193 4.238822 3.509214 7.280922 25 C 5.494668 7.669234 2.858274 4.832110 6.598596 26 C 3.955463 4.229446 4.394131 11.252564 4.539599 27 C 4.283727 4.257601 5.156638 11.401317 4.590553 28 C 5.347331 4.780141 6.511547 12.710146 5.399593 29 C 6.047921 5.251588 7.185710 13.808741 6.091082 30 C 5.820422 5.224356 6.662943 13.694751 6.051957 31 C 4.844079 4.732868 5.331292 12.482491 5.326510 32 H 2.100660 2.150703 6.337816 9.554297 1.081679 33 H 3.230893 2.150493 6.104617 12.184555 3.146808 34 H 3.245665 4.995455 1.870688 8.083820 4.361171 35 H 5.084543 6.084251 3.317759 10.924785 6.118691 36 H 6.862822 8.894419 3.349041 7.722188 8.172626 37 H 6.827110 9.044445 4.066047 5.637504 8.043357 38 H 7.998378 10.238898 5.828091 3.490270 9.046049 39 H 6.583298 8.611357 4.881047 3.490887 7.425900 40 H 5.112920 7.166180 2.511531 5.648129 6.184387 41 H 4.070502 4.330610 4.901800 10.585479 4.386833 42 H 6.984914 5.956880 8.262009 14.806538 6.898224 43 H 6.625582 5.913560 7.425715 14.613676 6.835791 44 H 3.262949 3.967112 4.052266 10.891591 4.125074 45 H 2.528182 4.201303 2.746051 9.134565 3.763261 46 H 5.591812 6.854561 2.958829 9.579601 6.576965 47 H 6.618226 7.837107 3.472622 10.541180 7.685542 48 H 6.028581 6.809860 4.157303 11.270447 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325130 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811377 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953197 2.505704 1.501892 2.481009 17 C 7.163185 4.732705 4.781184 3.914677 4.691750 18 C 6.620817 4.331971 4.226437 3.661897 4.345059 19 C 10.283930 8.883719 8.850378 8.888765 9.227564 20 C 7.323151 5.299766 5.225424 4.916013 5.463379 21 C 8.297312 6.323707 6.461976 6.129587 6.763481 22 C 9.169047 7.399771 7.522653 7.323798 7.871664 23 C 9.172313 7.598246 7.554881 7.514457 7.902491 24 C 8.301169 6.773165 6.532753 6.569447 6.830694 25 C 7.334512 5.583025 5.284151 5.209677 5.523121 26 C 3.186987 2.502848 1.520204 2.534762 3.001301 27 C 3.558672 3.558898 2.529422 3.631763 3.688048 28 C 4.185987 4.691688 3.804271 4.784155 4.697497 29 C 4.493379 5.048924 4.347065 5.135737 5.137932 30 C 4.198648 4.366756 3.844404 4.425713 4.665962 31 C 3.550108 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596352 7.553058 33 H 1.080664 2.847370 3.527434 4.801006 5.821614 34 H 4.367840 2.664206 1.921353 2.471337 3.047986 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081405 5.685952 5.839993 4.953252 5.697586 37 H 8.536345 6.468929 6.753579 6.299210 7.052294 38 H 10.000325 8.254378 8.482537 8.257731 8.857436 39 H 8.558274 7.242843 6.880254 7.044923 7.164096 40 H 6.801268 5.117900 4.578754 4.582141 4.735615 41 H 3.866222 3.802878 2.723067 3.875150 3.838119 42 H 5.317319 6.094080 5.431388 6.189477 6.109228 43 H 4.861314 5.049465 4.694528 5.099568 5.379332 44 H 2.727160 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989644 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217349 5.715419 10.201494 6.704822 27 C 4.868683 7.214053 6.515480 10.418052 7.307861 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977099 8.523774 12.808449 9.494578 30 C 5.864869 8.202112 7.933819 12.641159 9.044730 31 C 4.514116 6.830391 6.574636 11.406107 7.713063 32 H 6.760681 7.930244 7.035213 8.807444 7.110767 33 H 5.676589 7.563481 7.156861 11.195673 8.010052 34 H 2.411574 4.130464 3.107317 7.020439 3.705660 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611673 2.942314 37 H 4.824475 2.746861 2.727994 4.584370 2.163250 38 H 6.862317 5.077539 4.648187 2.673236 3.408985 39 H 6.175241 5.882385 4.631241 2.673440 3.409786 40 H 3.767088 4.026930 2.681443 4.593204 2.153046 41 H 4.889044 7.109842 6.235671 9.645630 6.838939 42 H 7.644930 10.048614 9.603722 13.823507 10.567167 43 H 6.510232 8.766096 8.639194 13.541786 9.826112 44 H 3.358539 5.079301 4.952741 9.799775 6.063224 45 H 2.559667 3.873055 3.486729 8.044825 4.416082 46 H 2.756278 4.797541 4.168465 8.517332 5.049760 47 H 2.702842 4.532561 4.420772 9.432610 5.596547 48 H 3.435154 5.726780 5.396695 10.188784 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967762 8.999356 8.948746 7.848946 6.649158 27 C 8.626418 9.519905 9.267740 8.056521 6.988388 28 C 10.012714 10.904179 10.626536 9.394498 8.353492 29 C 10.779940 11.772548 11.621582 10.443290 9.318876 30 C 10.267472 11.363473 11.376514 10.290887 9.073308 31 C 8.911975 10.034652 10.110560 9.076329 7.823784 32 H 7.870872 8.303512 8.027280 7.276871 6.788489 33 H 9.013816 9.972195 10.032675 9.142559 8.093462 34 H 5.029118 5.919988 5.767524 4.660862 3.470305 35 H 6.798029 8.064152 8.383623 7.524474 6.151316 36 H 2.940062 4.261568 5.278895 5.290531 4.290619 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173521 8.950670 8.566805 7.304539 6.340144 42 H 11.858489 12.838625 12.658133 11.460017 10.359172 43 H 11.003515 12.152399 12.248222 11.207616 9.956457 44 H 7.008771 8.164226 8.485003 7.726909 6.498084 45 H 5.334789 6.432244 6.740319 6.042838 4.862286 46 H 6.414290 7.393187 7.255122 6.088672 4.861375 47 H 6.810862 7.960168 8.092011 7.109738 5.797927 48 H 7.817833 8.910151 8.888499 7.764007 6.487891 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409708 6.183887 6.968709 7.043654 33 H 3.030656 3.512065 3.879353 3.860338 3.416330 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009262 5.062527 4.102169 36 H 7.271775 8.289729 9.586771 10.019102 9.199823 37 H 8.272276 9.072999 10.446417 11.099592 10.462161 38 H 9.974977 10.538955 11.924233 12.763900 12.310535 39 H 8.074733 8.095887 9.377886 10.519130 10.509569 40 H 5.839949 6.066694 7.409610 8.421504 8.264742 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978429 4.908929 4.961401 4.031810 45 H 3.453184 4.464926 5.683818 6.108721 5.414066 46 H 3.329984 3.685396 4.785849 5.490954 5.257437 47 H 4.009112 4.748892 5.679454 6.002245 5.433260 48 H 2.665062 3.207688 3.966854 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989118 4.939226 0.000000 35 H 2.822377 7.099864 4.712157 3.477652 0.000000 36 H 7.829596 8.735619 8.487386 5.170400 5.219458 37 H 9.082735 8.330967 9.187320 5.557961 6.815587 38 H 10.966903 9.052521 10.808173 6.942231 8.936793 39 H 9.373913 7.330053 9.424414 4.961395 8.060586 40 H 7.073554 6.440760 7.518517 2.702733 5.604247 41 H 3.371261 5.056071 4.098342 3.176401 4.531535 42 H 3.392062 7.725364 4.622340 6.934254 6.071689 43 H 2.137792 7.847882 3.938390 6.552724 4.573022 44 H 2.798018 5.163449 2.683095 3.642086 2.564056 45 H 4.096694 4.614385 3.792528 2.553044 3.056115 46 H 4.259933 7.311396 6.160069 2.614720 3.063811 47 H 4.433114 8.530622 6.745529 3.861263 2.517166 48 H 3.079326 7.764581 5.621796 3.716572 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324838 0.000000 38 H 4.726918 2.462429 0.000000 39 H 6.304294 4.963999 4.308053 0.000000 40 H 4.757458 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731398 9.990729 7.242109 5.376611 42 H 11.087237 12.184113 13.834467 11.493604 9.442166 43 H 9.715364 11.115025 13.068774 11.478049 9.187939 44 H 5.965133 7.011298 8.965126 8.253646 6.074889 45 H 4.771748 5.428801 7.244245 6.627689 4.575762 46 H 5.813794 6.860504 8.424266 6.308076 3.967237 47 H 5.432611 7.011642 8.900188 7.514964 5.116665 48 H 6.732035 8.111480 9.907130 8.017538 5.634211 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510633 0.000000 45 H 4.539419 7.164356 6.068057 1.773115 0.000000 46 H 3.523765 6.454822 6.092444 4.758597 4.400915 47 H 4.916920 6.925443 6.014080 4.910574 4.845285 48 H 3.563211 5.188126 4.585723 4.419878 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8433037353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888951075 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000013 -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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 622. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2987 2515. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 622. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2198 1152. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000054 -0.000003064 -0.000001916 2 9 -0.000000471 -0.000001653 -0.000000891 3 9 0.000002085 0.000002597 0.000001296 4 8 0.000000643 0.000000619 0.000000316 5 7 -0.000002121 0.000000803 0.000000630 6 7 -0.000002091 0.000001374 0.000001487 7 7 -0.000003061 0.000002049 0.000001936 8 7 0.000000546 -0.000000828 -0.000000679 9 7 0.000000164 0.000002041 0.000001279 10 6 -0.000002705 0.000002372 0.000001797 11 6 -0.000002185 0.000001312 0.000001017 12 6 -0.000001595 -0.000000451 0.000000013 13 6 0.000000213 -0.000000206 -0.000000124 14 6 0.000000747 -0.000001389 -0.000000894 15 6 0.000002341 -0.000001144 -0.000001125 16 6 0.000000209 -0.000001502 -0.000001195 17 6 -0.000000421 -0.000002475 -0.000001528 18 6 -0.000000069 -0.000001442 -0.000000766 19 6 0.000000058 0.000001504 0.000000859 20 6 0.000000058 -0.000000680 -0.000000365 21 6 -0.000000666 -0.000000994 -0.000000482 22 6 -0.000000584 -0.000000341 -0.000000131 23 6 0.000000060 0.000000766 0.000000489 24 6 0.000000815 0.000001124 0.000000613 25 6 0.000000834 0.000000388 0.000000149 26 6 0.000000437 0.000000177 0.000000021 27 6 0.000001203 0.000001249 0.000000549 28 6 0.000001501 0.000001507 0.000000745 29 6 0.000001099 0.000000827 0.000000324 30 6 0.000000463 -0.000000265 -0.000000287 31 6 0.000000101 -0.000000598 -0.000000314 32 1 -0.000003059 0.000003072 0.000002463 33 1 -0.000002312 0.000000629 0.000000854 34 1 0.000000528 0.000000460 0.000000220 35 1 0.000000357 -0.000001990 -0.000001345 36 1 -0.000000661 -0.000003141 -0.000001857 37 1 -0.000001293 -0.000001809 -0.000000961 38 1 -0.000001219 -0.000000595 -0.000000208 39 1 0.000001372 0.000001955 0.000001007 40 1 0.000001325 0.000000715 0.000000198 41 1 0.000001450 0.000001828 0.000000907 42 1 0.000001353 0.000001083 0.000000459 43 1 0.000000138 -0.000000873 -0.000000580 44 1 -0.000001838 -0.000000974 -0.000000403 45 1 -0.000001737 -0.000000621 -0.000000056 46 1 0.000002707 -0.000000455 -0.000000745 47 1 0.000002733 -0.000001961 -0.000001703 48 1 0.000002602 -0.000001000 -0.000001074 ------------------------------------------------------------------- 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 0.000000209 RMS 0.000000052 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= -9.55D-12 DEPred=-1.19D-11 R= 8.02D-01 Trust test= 8.02D-01 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-4.47055207D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278073D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 -0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09594 -0.00000 0.00000 -0.00001 -0.00001 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00001 0.00001 2.59041 D16 0.54157 0.00000 0.00000 0.00001 0.00001 0.54158 D17 1.48099 -0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94595 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00608 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11333 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07742 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32950 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02835 D73 2.85479 -0.00000 0.00000 -0.00003 -0.00003 2.85476 D74 -0.28466 -0.00000 0.00000 -0.00003 -0.00003 -0.28469 D75 -0.29983 -0.00000 0.00000 -0.00003 -0.00003 -0.29986 D76 2.84391 -0.00000 0.00000 -0.00003 -0.00003 2.84388 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.221985D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995279 7.985001 6.707003 2 9 0 -2.013257 10.796947 2.824104 3 9 0 2.465015 9.474918 0.055346 4 8 0 1.049353 8.394187 4.508639 5 7 0 1.082621 11.161265 5.094712 6 7 0 2.109822 10.877162 5.921976 7 7 0 2.698274 12.493242 4.451691 8 7 0 -0.529508 7.361450 6.476905 9 7 0 3.814715 4.262514 11.911963 10 6 0 3.050869 11.702743 5.498305 11 6 0 1.451389 12.117218 4.223886 12 6 0 -0.144342 10.404385 5.144985 13 6 0 -0.083826 9.167761 4.205480 14 6 0 -1.387556 8.322380 4.373125 15 6 0 -1.376784 7.100100 3.447924 16 6 0 -1.519748 7.874607 5.800606 17 6 0 -2.201341 7.297046 8.062453 18 6 0 -0.888210 7.035643 7.764945 19 6 0 3.015733 4.734945 11.210628 20 6 0 0.111600 6.450094 8.664308 21 6 0 -0.089900 6.416713 10.052587 22 6 0 0.857151 5.851909 10.892022 23 6 0 2.034200 5.314791 10.349162 24 6 0 2.251404 5.349775 8.964336 25 6 0 1.294759 5.913896 8.134127 26 6 0 0.063577 9.644274 2.769434 27 6 0 1.204427 9.322830 2.034229 28 6 0 1.351665 9.799488 0.739536 29 6 0 0.395588 10.598720 0.128779 30 6 0 -0.747994 10.925727 0.851695 31 6 0 -0.893002 10.448030 2.145213 32 1 0 4.024814 11.739430 5.967468 33 1 0 0.788516 12.504032 3.463091 34 1 0 0.848975 7.941035 5.352922 35 1 0 -2.242246 8.957258 4.125853 36 1 0 -2.739484 7.104891 8.980154 37 1 0 -0.985564 6.851429 10.484970 38 1 0 0.697404 5.831441 11.965107 39 1 0 3.163144 4.933081 8.548619 40 1 0 1.454036 5.936069 7.061419 41 1 0 1.973113 8.705240 2.482061 42 1 0 0.544980 10.954415 -0.884947 43 1 0 -1.528243 11.547340 0.425288 44 1 0 -0.975351 11.056830 4.874949 45 1 0 -0.275458 10.079374 6.178278 46 1 0 -0.498768 6.482912 3.651687 47 1 0 -2.274094 6.495428 3.601926 48 1 0 -1.346547 7.413048 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893701 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621610 4.241520 4.796238 0.000000 5 N 5.414554 3.856534 5.490901 2.828659 0.000000 6 N 5.919706 5.157813 6.042334 3.047504 1.349156 7 N 7.604420 5.265452 5.337840 4.418646 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352932 9 N 9.344760 12.619558 13.021913 8.917800 10.076310 10 C 7.199893 5.798034 5.910350 3.991497 2.080886 11 C 6.558501 3.963115 5.038443 3.755486 1.344683 12 C 4.052302 3.005568 5.794574 2.422961 1.442510 13 C 4.016602 2.878394 4.880015 1.405139 2.474953 14 C 2.854047 2.985707 5.900328 2.441730 3.831675 15 C 3.744885 3.802752 5.648785 2.947188 5.025300 16 C 1.735204 4.200380 7.172681 2.922229 4.251204 17 C 1.714895 6.302776 9.520072 4.939669 5.875720 18 C 2.541704 6.310710 8.753977 4.025336 5.294817 19 C 8.183995 11.505320 12.133052 7.885009 9.079589 20 C 3.979910 7.584071 9.423500 4.682784 5.989994 21 C 4.700393 8.668145 10.762205 5.995304 6.961761 22 C 6.075005 9.888577 11.538846 6.873696 7.864407 23 C 6.759512 10.151967 11.111026 6.675651 7.918081 24 C 6.290283 9.249945 9.820008 5.528708 7.079086 25 C 4.972986 7.936215 8.906014 4.399572 6.067778 26 C 5.254925 2.375896 3.627928 2.357818 2.957470 27 C 6.423561 3.626350 2.351210 2.647476 3.572287 28 C 7.602561 4.082040 1.346480 4.033906 4.571037 29 C 7.848727 3.620304 2.356024 4.946771 5.044696 30 C 6.926961 2.346885 3.614200 4.797123 4.627075 31 C 5.594283 1.355584 4.073177 3.684670 3.620958 32 H 7.995271 6.872214 6.520290 4.708737 3.122896 33 H 6.727682 3.342511 4.857871 4.248768 2.133473 34 H 4.075997 4.769018 5.747060 0.978935 3.239004 35 H 2.859139 2.265268 6.244622 3.361279 4.105007 36 H 2.450968 7.214960 10.599814 6.001002 6.794066 37 H 4.426847 8.678257 11.294523 6.499040 7.204648 38 H 6.776533 10.749971 12.579420 7.892431 8.703893 39 H 7.115613 9.692788 9.656675 5.724405 7.419457 40 H 4.911225 7.321550 7.913950 3.566904 5.595406 41 H 6.561539 4.514795 2.592937 2.248800 3.694723 42 H 8.887550 4.508484 2.599922 5.991654 6.007343 43 H 7.369016 2.559814 4.514188 5.767159 5.363691 44 H 4.107634 2.313170 6.129204 3.365008 2.072306 45 H 3.473236 3.845171 6.735418 2.717108 2.046701 46 H 4.221823 4.646447 5.538031 2.604614 5.144910 47 H 3.518585 4.379053 6.626820 3.933537 5.938517 48 H 4.646183 3.474807 4.927622 3.338422 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431054 6.391819 0.000000 9 N 9.085162 11.164541 7.616792 0.000000 10 C 1.321610 1.358164 5.711706 9.852689 0.000000 11 C 2.203357 1.322123 5.622933 11.242251 2.086688 12 C 2.430739 3.595059 3.343922 9.959352 3.466979 13 C 3.268104 4.342755 2.936114 9.932268 4.233656 14 C 4.599728 5.839201 2.466886 10.018993 5.691441 15 C 5.704695 6.833712 3.156090 10.326834 6.707645 16 C 4.712096 6.398677 1.304333 8.879887 5.969636 17 C 5.998750 8.002767 2.305024 7.760158 7.319204 18 C 5.209799 7.322971 1.376178 6.856056 6.514280 19 C 8.155816 10.294424 6.471120 1.163372 9.010110 20 C 5.577831 7.807474 2.454856 5.389418 6.800971 21 C 6.465009 8.721706 3.724418 4.831549 7.651670 22 C 7.178001 9.432650 4.867729 3.509080 8.254505 23 C 7.109547 9.314038 5.075015 2.592271 8.085194 24 C 6.310943 8.461251 4.238823 3.509213 7.280984 25 C 5.494720 7.669288 2.858277 4.832110 6.598654 26 C 3.955458 4.229448 4.394130 11.252565 4.539597 27 C 4.283721 4.257606 5.156638 11.401317 4.590551 28 C 5.347323 4.780142 6.511547 12.710146 5.399588 29 C 6.047913 5.251585 7.185710 13.808742 6.091074 30 C 5.820414 5.224351 6.662942 13.694753 6.051950 31 C 4.844074 4.732864 5.331291 12.482492 5.326505 32 H 2.100660 2.150703 6.337830 9.554341 1.081679 33 H 3.230893 2.150493 6.104622 12.184577 3.146808 34 H 3.245674 4.995469 1.870687 8.083820 4.361184 35 H 5.084544 6.084249 3.317759 10.924785 6.118692 36 H 6.862817 8.894410 3.349041 7.722185 8.172620 37 H 6.827068 9.044399 4.066041 5.637505 8.043312 38 H 7.998354 10.238871 5.828087 3.490270 9.046023 39 H 6.583376 8.611443 4.881050 3.490886 7.425992 40 H 5.113002 7.166263 2.511536 5.648129 6.184476 41 H 4.070497 4.330619 4.901802 10.585478 4.386834 42 H 6.984905 5.956876 8.262009 14.806539 6.898215 43 H 6.625574 5.913552 7.425714 14.613678 6.835782 44 H 3.262950 3.967108 4.052268 10.891604 4.125073 45 H 2.528185 4.201303 2.746057 9.134578 3.763263 46 H 5.591814 6.854571 2.958823 9.579585 6.576972 47 H 6.618228 7.837111 3.472619 10.541168 7.685546 48 H 6.028579 6.809863 4.157299 11.270434 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953194 2.505703 1.501891 2.481010 17 C 7.163177 4.732697 4.781180 3.914677 4.691754 18 C 6.620819 4.331969 4.226435 3.661896 4.345058 19 C 10.283953 8.883729 8.850380 8.888762 9.227553 20 C 7.323160 5.299769 5.225423 4.916012 5.463374 21 C 8.297295 6.323690 6.461963 6.129582 6.763480 22 C 9.169038 7.399761 7.522643 7.323794 7.871660 23 C 9.172333 7.598254 7.554882 7.514454 7.902482 24 C 8.301215 6.773192 6.532766 6.569447 6.830680 25 C 7.334557 5.583052 5.284165 5.209678 5.523108 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558678 3.558897 2.529422 3.631765 3.688051 28 C 4.185990 4.691686 3.804271 4.784156 4.697499 29 C 4.493378 5.048922 4.347064 5.135737 5.137934 30 C 4.198644 4.366753 3.844404 4.425712 4.665963 31 C 3.550105 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596356 7.553062 33 H 1.080664 2.847369 3.527440 4.801007 5.821618 34 H 4.367852 2.664209 1.921353 2.471335 3.047982 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081395 5.685943 5.839989 4.953253 5.697591 37 H 8.536302 6.468894 6.753556 6.299202 7.052297 38 H 10.000300 8.254358 8.482521 8.257726 8.857435 39 H 8.558344 7.242884 6.880275 7.044925 7.164078 40 H 6.801339 5.117947 4.578782 4.582145 4.735595 41 H 3.866231 3.802877 2.723067 3.875151 3.838121 42 H 5.317317 6.094077 5.431388 6.189477 6.109230 43 H 4.861308 5.049462 4.694528 5.099566 5.379332 44 H 2.727155 1.090495 2.193534 2.810508 4.225312 45 H 3.309752 1.091109 2.181672 2.753609 4.188534 46 H 5.989652 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233531 2.815952 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726344 6.610086 5.692689 0.000000 20 C 3.590448 2.535598 1.466745 4.226046 0.000000 21 C 4.716913 3.032129 2.500736 3.716767 1.403224 22 C 5.971890 4.410132 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942894 3.760036 2.451130 2.424764 25 C 4.148633 3.760447 2.481928 3.717060 1.403020 26 C 3.850538 6.217346 5.715417 10.201495 6.704822 27 C 4.868684 7.214052 6.515480 10.418053 7.307861 28 C 6.128997 8.515350 7.874786 11.749999 8.692423 29 C 6.577151 8.977097 8.523772 12.808450 9.494577 30 C 5.864867 8.202108 7.933817 12.641160 9.044729 31 C 4.514113 6.830387 6.574634 11.406108 7.713062 32 H 6.760686 7.930243 7.035222 8.807484 7.110785 33 H 5.676587 7.563471 7.156860 11.195693 8.010058 34 H 2.411572 4.130461 3.107314 7.020439 3.705658 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611670 2.942312 37 H 4.824470 2.746867 2.727993 4.584371 2.163249 38 H 6.862315 5.077542 4.648186 2.673236 3.408984 39 H 6.175243 5.882380 4.631240 2.673440 3.409785 40 H 3.767090 4.026923 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645630 6.838939 42 H 7.644929 10.048612 9.603721 13.823507 10.567166 43 H 6.510230 8.766091 8.639191 13.541787 9.826111 44 H 3.358535 5.079293 4.952739 9.799786 6.063227 45 H 2.559666 3.873047 3.486729 8.044837 4.416087 46 H 2.756277 4.797543 4.168461 8.517317 5.049752 47 H 2.702844 4.532569 4.420773 9.432599 5.596544 48 H 3.435154 5.726784 5.396693 10.188772 6.502489 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967750 8.999346 8.948746 7.848957 6.649170 27 C 8.626406 9.519895 9.267740 8.056533 6.988401 28 C 10.012702 10.904169 10.626536 9.394510 8.353505 29 C 10.779928 11.772538 11.621582 10.443301 9.318888 30 C 10.267460 11.363463 11.376515 10.290898 9.073319 31 C 8.911962 10.034642 10.110561 9.076340 7.823795 32 H 7.870857 8.303506 8.027314 7.276942 6.788554 33 H 9.013797 9.972185 10.032691 9.142600 8.093501 34 H 5.029105 5.919978 5.767523 4.660874 3.470319 35 H 6.798026 8.064149 8.383623 7.524477 6.151319 36 H 2.940068 4.261571 5.278892 5.290525 4.290612 37 H 1.085425 2.135493 3.390970 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173509 8.950659 8.566805 7.304552 6.340158 42 H 11.858477 12.838614 12.658133 11.460028 10.359184 43 H 11.003502 12.152389 12.248222 11.207626 9.956467 44 H 7.008756 8.164217 8.485011 7.726935 6.498109 45 H 5.334772 6.432235 6.740329 6.042868 4.862318 46 H 6.414287 7.393181 7.255108 6.088652 4.861356 47 H 6.810869 7.960171 8.092002 7.109719 5.797908 48 H 7.817830 8.910146 8.888489 7.763993 6.487879 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505316 5.409705 6.183881 6.968701 7.043646 33 H 3.030662 3.512076 3.879362 3.860342 3.416329 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762007 4.048221 5.009261 5.062525 4.102167 36 H 7.271772 8.289727 9.586770 10.019100 9.199820 37 H 8.272253 9.072977 10.446395 11.099570 10.462138 38 H 9.974961 10.538938 11.924215 12.763883 12.310519 39 H 8.074753 8.095910 9.377908 10.519151 10.509589 40 H 5.839974 6.066721 7.409635 8.421527 8.264763 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961397 4.031805 45 H 3.453183 4.464926 5.683818 6.108720 5.414064 46 H 3.329987 3.685402 4.785855 5.490959 5.257440 47 H 4.009112 4.748894 5.679456 6.002246 5.433259 48 H 2.665062 3.207688 3.966855 4.283290 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360996 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989131 4.939237 0.000000 35 H 2.822374 7.099865 4.712153 3.477652 0.000000 36 H 7.829592 8.735615 8.487373 5.170396 5.219459 37 H 9.082712 8.330922 9.187277 5.557939 6.815581 38 H 10.966887 9.052495 10.808148 6.942215 8.936789 39 H 9.373932 7.330157 9.424477 4.961415 8.060590 40 H 7.073575 6.440857 7.518579 2.702767 5.604252 41 H 3.371261 5.056071 4.098355 3.176404 4.531536 42 H 3.392062 7.725354 4.622344 6.934255 6.071687 43 H 2.137792 7.847873 3.938386 6.552724 4.573019 44 H 2.798014 5.163448 2.683089 3.642088 2.564054 45 H 4.096692 4.614388 3.792526 2.553048 3.056117 46 H 4.259935 7.311404 6.160078 2.614715 3.063811 47 H 4.433113 8.530627 6.745530 3.861260 2.517165 48 H 3.079326 7.764581 5.621799 3.716566 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324855 0.000000 38 H 4.726925 2.462430 0.000000 39 H 6.304285 4.964000 4.308053 0.000000 40 H 4.757447 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731376 9.990712 7.242132 5.376641 42 H 11.087235 12.184091 13.834450 11.493625 9.442188 43 H 9.715359 11.115003 13.068758 11.478068 9.187959 44 H 5.965124 7.011265 8.965107 8.253684 6.074930 45 H 4.771738 5.428763 7.244224 6.627732 4.575813 46 H 5.813796 6.860505 8.424262 6.308052 3.967210 47 H 5.432621 7.011658 8.900196 7.514936 5.116633 48 H 6.732040 8.111481 9.907127 8.017520 5.634193 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958045 4.510629 0.000000 45 H 4.539420 7.164354 6.068055 1.773115 0.000000 46 H 3.523771 6.454828 6.092447 4.758595 4.400916 47 H 4.916923 6.925444 6.014078 4.910571 4.845286 48 H 3.563210 5.188128 4.585724 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737404 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431257594 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887171288 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000012 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2757. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2757. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2410 2067. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000358 -0.000002970 -0.000001821 2 9 -0.000000559 -0.000001601 -0.000000997 3 9 0.000002139 0.000002571 0.000001275 4 8 0.000000631 0.000000872 0.000000431 5 7 -0.000002066 0.000000610 0.000000911 6 7 -0.000002371 0.000001497 0.000001157 7 7 -0.000002638 0.000002233 0.000001781 8 7 0.000000368 -0.000000924 -0.000000648 9 7 0.000000164 0.000002043 0.000001294 10 6 -0.000002756 0.000002300 0.000001988 11 6 -0.000002545 0.000000954 0.000001188 12 6 -0.000001284 -0.000000299 -0.000000017 13 6 0.000000007 -0.000000148 -0.000000143 14 6 0.000000789 -0.000001229 -0.000001012 15 6 0.000002251 -0.000001209 -0.000001131 16 6 0.000000498 -0.000001771 -0.000000982 17 6 -0.000000304 -0.000002581 -0.000001597 18 6 0.000000078 -0.000001310 -0.000000908 19 6 0.000000065 0.000001507 0.000000852 20 6 0.000000022 -0.000000599 -0.000000500 21 6 -0.000000703 -0.000001049 -0.000000519 22 6 -0.000000667 -0.000000335 -0.000000093 23 6 0.000000198 0.000000705 0.000000485 24 6 0.000000799 0.000001142 0.000000636 25 6 0.000000774 0.000000475 0.000000133 26 6 0.000000563 0.000000116 0.000000005 27 6 0.000001147 0.000001203 0.000000615 28 6 0.000001395 0.000001591 0.000000712 29 6 0.000001133 0.000000785 0.000000337 30 6 0.000000426 -0.000000275 -0.000000198 31 6 0.000000186 -0.000000539 -0.000000481 32 1 -0.000002980 0.000003072 0.000002445 33 1 -0.000002327 0.000000717 0.000000776 34 1 0.000000578 0.000000446 0.000000169 35 1 0.000000349 -0.000002025 -0.000001317 36 1 -0.000000725 -0.000003100 -0.000001868 37 1 -0.000001290 -0.000001869 -0.000000945 38 1 -0.000001230 -0.000000627 -0.000000181 39 1 0.000001399 0.000001999 0.000001015 40 1 0.000001353 0.000000738 0.000000271 41 1 0.000001459 0.000001814 0.000000918 42 1 0.000001354 0.000001081 0.000000465 43 1 0.000000144 -0.000000874 -0.000000570 44 1 -0.000001853 -0.000001091 -0.000000281 45 1 -0.000001684 -0.000000635 -0.000000159 46 1 0.000002731 -0.000000453 -0.000000736 47 1 0.000002739 -0.000001959 -0.000001693 48 1 0.000002598 -0.000000998 -0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003100 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 0.000000201 RMS 0.000000048 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= -1.96D-11 DEPred=-1.22D-11 R= 1.60D+00 Trust test= 1.60D+00 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-4.20642794D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278085D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00001 0.00001 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00001 -0.00001 2.59040 D16 0.54158 -0.00000 0.00000 -0.00001 -0.00001 0.54157 D17 1.48100 0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00608 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11333 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07742 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32950 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02835 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85476 0.00000 0.00000 0.00003 0.00003 2.85479 D74 -0.28469 0.00000 0.00000 0.00003 0.00003 -0.28466 D75 -0.29986 0.00000 0.00000 0.00003 0.00003 -0.29983 D76 2.84388 0.00000 0.00000 0.00003 0.00003 2.84391 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 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 0.000023 0.000004 NO Predicted change in Energy=-1.176387D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995284 7.984993 6.707001 2 9 0 -2.013257 10.796957 2.824106 3 9 0 2.465004 9.474909 0.055339 4 8 0 1.049349 8.394186 4.508634 5 7 0 1.082630 11.161257 5.094714 6 7 0 2.109828 10.877147 5.921980 7 7 0 2.698296 12.493216 4.451689 8 7 0 -0.529510 7.361453 6.476906 9 7 0 3.814724 4.262540 11.911969 10 6 0 3.050883 11.702719 5.498306 11 6 0 1.451408 12.117203 4.223884 12 6 0 -0.144338 10.404384 5.144986 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387561 8.322385 4.373126 15 6 0 -1.376796 7.100106 3.447923 16 6 0 -1.519751 7.874607 5.800606 17 6 0 -2.201346 7.297036 8.062449 18 6 0 -0.888213 7.035640 7.764944 19 6 0 3.015739 4.734965 11.210633 20 6 0 0.111599 6.450096 8.664308 21 6 0 -0.089919 6.416681 10.052584 22 6 0 0.857135 5.851883 10.892020 23 6 0 2.034204 5.314805 10.349165 24 6 0 2.251426 5.349822 8.964343 25 6 0 1.294778 5.913936 8.134132 26 6 0 0.063573 9.644276 2.769433 27 6 0 1.204420 9.322827 2.034225 28 6 0 1.351657 9.799484 0.739532 29 6 0 0.395583 10.598720 0.128777 30 6 0 -0.747996 10.925732 0.851695 31 6 0 -0.893004 10.448035 2.145213 32 1 0 4.024828 11.739398 5.967471 33 1 0 0.788540 12.504020 3.463087 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957266 4.125858 36 1 0 -2.739491 7.104879 8.980150 37 1 0 -0.985599 6.851365 10.484964 38 1 0 0.697373 5.831389 11.965103 39 1 0 3.163181 4.933158 8.548629 40 1 0 1.454069 5.936134 7.061427 41 1 0 1.973104 8.705232 2.482056 42 1 0 0.544974 10.954414 -0.884949 43 1 0 -1.528243 11.547349 0.425290 44 1 0 -0.975344 11.056835 4.874954 45 1 0 -0.275453 10.079371 6.178278 46 1 0 -0.498780 6.482916 3.651681 47 1 0 -2.274106 6.495436 3.601928 48 1 0 -1.346562 7.413056 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893709 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621613 4.241521 4.796236 0.000000 5 N 5.414564 3.856538 5.490904 2.828654 0.000000 6 N 5.919711 5.157817 6.042342 3.047501 1.349156 7 N 7.604430 5.265458 5.337836 4.418633 2.190427 8 N 2.553779 5.229449 7.393939 2.726430 4.352925 9 N 9.344761 12.619557 13.021913 8.917800 10.076289 10 C 7.199900 5.798040 5.910354 3.991489 2.080886 11 C 6.558513 3.963121 5.038438 3.755475 1.344683 12 C 4.052313 3.005571 5.794575 2.422959 1.442509 13 C 4.016606 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744879 3.802753 5.648782 2.947190 5.025300 16 C 1.735205 4.200384 7.172679 2.922229 4.251204 17 C 1.714895 6.302782 9.520072 4.939672 5.875726 18 C 2.541705 6.310714 8.753977 4.025338 5.294815 19 C 8.183996 11.505319 12.133052 7.885009 9.079571 20 C 3.979910 7.584073 9.423500 4.682785 5.989986 21 C 4.700392 8.668157 10.762216 5.995318 6.961778 22 C 6.075004 9.888586 11.538856 6.873708 7.864417 23 C 6.759514 10.151968 11.111026 6.675652 7.918065 24 C 6.290285 9.249935 9.819995 5.528696 7.079046 25 C 4.972989 7.936206 8.906001 4.399557 6.067738 26 C 5.254928 2.375896 3.627928 2.357817 2.957472 27 C 6.423562 3.626350 2.351210 2.647475 3.572289 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848730 3.620304 2.356024 4.946770 5.044701 30 C 6.926966 2.346885 3.614200 4.797122 4.627080 31 C 5.594289 1.355584 4.073177 3.684670 3.620963 32 H 7.995276 6.872220 6.520296 4.708729 3.122896 33 H 6.727697 3.342518 4.857859 4.248756 2.133473 34 H 4.076001 4.769019 5.747059 0.978935 3.238997 35 H 2.859139 2.265272 6.244623 3.361279 4.105007 36 H 2.450967 7.214966 10.599814 6.001006 6.794073 37 H 4.426845 8.678279 11.294544 6.499064 7.204689 38 H 6.776531 10.749986 12.579437 7.892448 8.703917 39 H 7.115616 9.692771 9.656652 5.724382 7.419396 40 H 4.911231 7.321533 7.913924 3.566871 5.595341 41 H 6.561538 4.514795 2.592937 2.248798 3.694724 42 H 8.887553 4.508484 2.599922 5.991653 6.007348 43 H 7.369021 2.559813 4.514188 5.767159 5.363697 44 H 4.107647 2.313175 6.129207 3.365007 2.072307 45 H 3.473247 3.845174 6.735419 2.717105 2.046700 46 H 4.221818 4.646447 5.538024 2.604615 5.144908 47 H 3.518573 4.379056 6.626818 3.933538 5.938516 48 H 4.646176 3.474806 4.927621 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431044 6.391809 0.000000 9 N 9.085135 11.164507 7.616794 0.000000 10 C 1.321610 1.358164 5.711695 9.852654 0.000000 11 C 2.203357 1.322124 5.622926 11.242226 2.086688 12 C 2.430738 3.595059 3.343919 9.959341 3.466979 13 C 3.268104 4.342751 2.936114 9.932266 4.233654 14 C 4.599727 5.839198 2.466887 10.018995 5.691438 15 C 5.704694 6.833707 3.156094 10.326845 6.707641 16 C 4.712093 6.398675 1.304333 8.879888 5.969633 17 C 5.998752 8.002773 2.305024 7.760159 7.319206 18 C 5.209793 7.322967 1.376178 6.856057 6.514273 19 C 8.155791 10.294394 6.471121 1.163372 9.010078 20 C 5.577819 7.807461 2.454856 5.389419 6.800956 21 C 6.465025 8.721723 3.724421 4.831549 7.651685 22 C 7.178009 9.432658 4.867732 3.509079 8.254511 23 C 7.109525 9.314012 5.075016 2.592271 8.085166 24 C 6.310891 8.461195 4.238822 3.509214 7.280923 25 C 5.494669 7.669235 2.858274 4.832110 6.598597 26 C 3.955463 4.229446 4.394131 11.252564 4.539599 27 C 4.283727 4.257601 5.156638 11.401317 4.590552 28 C 5.347331 4.780140 6.511547 12.710145 5.399593 29 C 6.047921 5.251587 7.185710 13.808740 6.091081 30 C 5.820422 5.224356 6.662943 13.694751 6.051957 31 C 4.844079 4.732867 5.331292 12.482491 5.326510 32 H 2.100660 2.150703 6.337817 9.554298 1.081679 33 H 3.230893 2.150493 6.104617 12.184556 3.146807 34 H 3.245665 4.995455 1.870688 8.083820 4.361171 35 H 5.084543 6.084251 3.317759 10.924785 6.118691 36 H 6.862821 8.894418 3.349041 7.722188 8.172625 37 H 6.827109 9.044444 4.066047 5.637504 8.043356 38 H 7.998378 10.238897 5.828091 3.490270 9.046048 39 H 6.583300 8.611359 4.881047 3.490887 7.425903 40 H 5.112922 7.166182 2.511531 5.648129 6.184389 41 H 4.070502 4.330609 4.901800 10.585478 4.386833 42 H 6.984914 5.956880 8.262009 14.806538 6.898224 43 H 6.625582 5.913560 7.425715 14.613676 6.835790 44 H 3.262949 3.967112 4.052266 10.891592 4.125074 45 H 2.528182 4.201303 2.746051 9.134565 3.763261 46 H 5.591812 6.854561 2.958829 9.579600 6.576965 47 H 6.618226 7.837107 3.472622 10.541179 7.685542 48 H 6.028581 6.809860 4.157302 11.270447 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325130 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811377 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953197 2.505704 1.501892 2.481009 17 C 7.163184 4.732704 4.781184 3.914677 4.691750 18 C 6.620817 4.331970 4.226437 3.661897 4.345059 19 C 10.283930 8.883719 8.850378 8.888764 9.227563 20 C 7.323151 5.299766 5.225424 4.916013 5.463378 21 C 8.297312 6.323706 6.461976 6.129586 6.763481 22 C 9.169047 7.399771 7.522652 7.323798 7.871663 23 C 9.172313 7.598246 7.554881 7.514456 7.902491 24 C 8.301170 6.773165 6.532754 6.569446 6.830694 25 C 7.334513 5.583025 5.284151 5.209677 5.523121 26 C 3.186987 2.502848 1.520204 2.534762 3.001301 27 C 3.558672 3.558898 2.529422 3.631763 3.688049 28 C 4.185986 4.691688 3.804271 4.784155 4.697497 29 C 4.493379 5.048924 4.347065 5.135737 5.137932 30 C 4.198647 4.366756 3.844404 4.425713 4.665962 31 C 3.550107 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596352 7.553058 33 H 1.080664 2.847370 3.527434 4.801006 5.821614 34 H 4.367840 2.664206 1.921353 2.471337 3.047985 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081404 5.685951 5.839992 4.953252 5.697586 37 H 8.536344 6.468928 6.753579 6.299210 7.052295 38 H 10.000324 8.254378 8.482537 8.257731 8.857436 39 H 8.558275 7.242844 6.880254 7.044923 7.164095 40 H 6.801270 5.117901 4.578754 4.582141 4.735614 41 H 3.866222 3.802877 2.723067 3.875150 3.838119 42 H 5.317319 6.094080 5.431388 6.189477 6.109229 43 H 4.861314 5.049465 4.694528 5.099568 5.379332 44 H 2.727160 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989644 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451130 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217348 5.715419 10.201494 6.704822 27 C 4.868683 7.214053 6.515480 10.418052 7.307861 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977099 8.523774 12.808449 9.494578 30 C 5.864869 8.202112 7.933819 12.641159 9.044730 31 C 4.514116 6.830391 6.574636 11.406107 7.713063 32 H 6.760681 7.930244 7.035213 8.807445 7.110767 33 H 5.676589 7.563480 7.156861 11.195673 8.010052 34 H 2.411574 4.130464 3.107317 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611673 2.942314 37 H 4.824474 2.746861 2.727994 4.584370 2.163250 38 H 6.862317 5.077539 4.648186 2.673236 3.408985 39 H 6.175241 5.882385 4.631241 2.673440 3.409786 40 H 3.767088 4.026930 2.681443 4.593204 2.153046 41 H 4.889044 7.109841 6.235670 9.645629 6.838938 42 H 7.644930 10.048614 9.603722 13.823506 10.567166 43 H 6.510232 8.766095 8.639194 13.541786 9.826112 44 H 3.358538 5.079300 4.952740 9.799776 6.063224 45 H 2.559667 3.873054 3.486729 8.044825 4.416082 46 H 2.756278 4.797541 4.168465 8.517331 5.049759 47 H 2.702842 4.532561 4.420772 9.432609 5.596547 48 H 3.435154 5.726780 5.396695 10.188783 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967762 8.999356 8.948746 7.848946 6.649158 27 C 8.626418 9.519905 9.267740 8.056521 6.988388 28 C 10.012714 10.904179 10.626536 9.394498 8.353492 29 C 10.779940 11.772548 11.621582 10.443290 9.318876 30 C 10.267472 11.363473 11.376514 10.290887 9.073308 31 C 8.911974 10.034652 10.110560 9.076329 7.823784 32 H 7.870871 8.303511 8.027280 7.276873 6.788490 33 H 9.013815 9.972195 10.032675 9.142560 8.093463 34 H 5.029118 5.919988 5.767524 4.660863 3.470305 35 H 6.798029 8.064152 8.383623 7.524474 6.151316 36 H 2.940062 4.261568 5.278895 5.290531 4.290620 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413705 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173520 8.950669 8.566804 7.304539 6.340144 42 H 11.858489 12.838624 12.658133 11.460017 10.359173 43 H 11.003514 12.152399 12.248222 11.207616 9.956457 44 H 7.008770 8.164226 8.485003 7.726910 6.498084 45 H 5.334788 6.432244 6.740319 6.042839 4.862287 46 H 6.414290 7.393187 7.255121 6.088671 4.861374 47 H 6.810863 7.960168 8.092011 7.109738 5.797927 48 H 7.817833 8.910151 8.888499 7.764006 6.487891 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409708 6.183887 6.968709 7.043654 33 H 3.030656 3.512065 3.879352 3.860338 3.416329 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009262 5.062527 4.102169 36 H 7.271775 8.289728 9.586771 10.019102 9.199823 37 H 8.272276 9.072999 10.446417 11.099592 10.462160 38 H 9.974977 10.538955 11.924232 12.763899 12.310534 39 H 8.074733 8.095887 9.377886 10.519130 10.509569 40 H 5.839950 6.066694 7.409610 8.421505 8.264742 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740054 3.978429 4.908929 4.961401 4.031810 45 H 3.453184 4.464926 5.683818 6.108721 5.414066 46 H 3.329984 3.685396 4.785849 5.490954 5.257437 47 H 4.009113 4.748892 5.679454 6.002246 5.433260 48 H 2.665062 3.207689 3.966855 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428196 4.989118 4.939226 0.000000 35 H 2.822377 7.099864 4.712156 3.477652 0.000000 36 H 7.829596 8.735618 8.487385 5.170399 5.219458 37 H 9.082734 8.330966 9.187320 5.557960 6.815587 38 H 10.966903 9.052520 10.808173 6.942230 8.936792 39 H 9.373913 7.330055 9.424416 4.961395 8.060585 40 H 7.073554 6.440762 7.518518 2.702734 5.604247 41 H 3.371261 5.056071 4.098342 3.176401 4.531535 42 H 3.392062 7.725363 4.622340 6.934254 6.071689 43 H 2.137792 7.847882 3.938390 6.552724 4.573023 44 H 2.798018 5.163449 2.683096 3.642086 2.564056 45 H 4.096694 4.614385 3.792528 2.553044 3.056115 46 H 4.259933 7.311396 6.160069 2.614719 3.063811 47 H 4.433114 8.530622 6.745529 3.861262 2.517166 48 H 3.079326 7.764581 5.621796 3.716571 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324839 0.000000 38 H 4.726919 2.462429 0.000000 39 H 6.304294 4.963999 4.308053 0.000000 40 H 4.757458 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731397 9.990728 7.242109 5.376611 42 H 11.087237 12.184113 13.834466 11.493604 9.442166 43 H 9.715363 11.115025 13.068774 11.478049 9.187940 44 H 5.965132 7.011297 8.965125 8.253647 6.074890 45 H 4.771747 5.428800 7.244244 6.627690 4.575763 46 H 5.813794 6.860504 8.424266 6.308075 3.967236 47 H 5.432612 7.011643 8.900188 7.514963 5.116664 48 H 6.732036 8.111480 9.907130 8.017537 5.634210 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510634 0.000000 45 H 4.539419 7.164356 6.068057 1.773115 0.000000 46 H 3.523765 6.454822 6.092444 4.758597 4.400915 47 H 4.916920 6.925444 6.014080 4.910574 4.845285 48 H 3.563211 5.188127 4.585723 4.419879 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8433253547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7889167259 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000012 -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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 4.27D-15 for 1358 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2377. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2584 2492. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000134 -0.000003043 -0.000001933 2 9 -0.000000446 -0.000001659 -0.000000902 3 9 0.000002094 0.000002595 0.000001287 4 8 0.000000618 0.000000617 0.000000319 5 7 -0.000001953 0.000000846 0.000000651 6 7 -0.000002183 0.000001418 0.000001387 7 7 -0.000003049 0.000002171 0.000001805 8 7 0.000000477 -0.000000850 -0.000000548 9 7 0.000000147 0.000002049 0.000001265 10 6 -0.000002726 0.000002209 0.000001966 11 6 -0.000002357 0.000001206 0.000001054 12 6 -0.000001558 -0.000000392 0.000000021 13 6 0.000000243 -0.000000184 -0.000000137 14 6 0.000000740 -0.000001392 -0.000000935 15 6 0.000002352 -0.000001145 -0.000001128 16 6 0.000000298 -0.000001526 -0.000001166 17 6 -0.000000347 -0.000002505 -0.000001495 18 6 0.000000011 -0.000001429 -0.000000888 19 6 0.000000182 0.000001432 0.000000964 20 6 0.000000029 -0.000000676 -0.000000368 21 6 -0.000000656 -0.000000991 -0.000000557 22 6 -0.000000663 -0.000000310 -0.000000099 23 6 0.000000004 0.000000800 0.000000449 24 6 0.000000813 0.000001143 0.000000508 25 6 0.000000770 0.000000415 0.000000174 26 6 0.000000441 0.000000177 0.000000002 27 6 0.000001175 0.000001254 0.000000570 28 6 0.000001512 0.000001488 0.000000764 29 6 0.000001097 0.000000836 0.000000307 30 6 0.000000446 -0.000000261 -0.000000272 31 6 0.000000097 -0.000000619 -0.000000279 32 1 -0.000003019 0.000003090 0.000002462 33 1 -0.000002278 0.000000633 0.000000862 34 1 0.000000529 0.000000463 0.000000211 35 1 0.000000349 -0.000001985 -0.000001347 36 1 -0.000000673 -0.000003144 -0.000001851 37 1 -0.000001294 -0.000001826 -0.000000954 38 1 -0.000001214 -0.000000615 -0.000000193 39 1 0.000001399 0.000001958 0.000001018 40 1 0.000001338 0.000000722 0.000000218 41 1 0.000001444 0.000001832 0.000000899 42 1 0.000001355 0.000001085 0.000000451 43 1 0.000000136 -0.000000869 -0.000000584 44 1 -0.000001833 -0.000000991 -0.000000399 45 1 -0.000001743 -0.000000617 -0.000000067 46 1 0.000002702 -0.000000450 -0.000000744 47 1 0.000002727 -0.000001963 -0.000001700 48 1 0.000002601 -0.000000999 -0.000001071 ------------------------------------------------------------------- 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 0.000000218 RMS 0.000000041 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= 3.59D-11 DEPred=-1.18D-11 R=-3.05D+00 Trust test=-3.05D+00 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-2.27809901D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278073D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 -0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 -0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59041 D16 0.54157 0.00000 0.00000 0.00000 0.00000 0.54158 D17 1.48099 -0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70724 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94595 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14163 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00000 -0.00000 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00000 -0.00000 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32950 -0.00000 0.00000 -0.00000 -0.00000 1.32950 D67 0.27574 -0.00000 0.00000 -0.00000 -0.00000 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00000 -0.00000 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28468 D75 -0.29983 -0.00000 0.00000 -0.00002 -0.00002 -0.29985 D76 2.84391 -0.00000 0.00000 -0.00002 -0.00002 2.84389 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 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 0.000013 0.000004 NO Predicted change in Energy=-4.557521D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995280 7.984999 6.707002 2 9 0 -2.013256 10.796951 2.824106 3 9 0 2.465009 9.474913 0.055341 4 8 0 1.049352 8.394187 4.508637 5 7 0 1.082625 11.161263 5.094712 6 7 0 2.109825 10.877158 5.921977 7 7 0 2.698282 12.493233 4.451689 8 7 0 -0.529508 7.361452 6.476906 9 7 0 3.814717 4.262522 11.911966 10 6 0 3.050875 11.702736 5.498304 11 6 0 1.451397 12.117213 4.223884 12 6 0 -0.144340 10.404385 5.144985 13 6 0 -0.083826 9.167761 4.205479 14 6 0 -1.387557 8.322383 4.373126 15 6 0 -1.376788 7.100103 3.447924 16 6 0 -1.519748 7.874608 5.800607 17 6 0 -2.201343 7.297042 8.062451 18 6 0 -0.888211 7.035642 7.764945 19 6 0 3.015734 4.734951 11.210631 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089908 6.416698 10.052586 22 6 0 0.857143 5.851896 10.892021 23 6 0 2.034201 5.314795 10.349164 24 6 0 2.251413 5.349794 8.964340 25 6 0 1.294767 5.913913 8.134130 26 6 0 0.063576 9.644275 2.769433 27 6 0 1.204424 9.322828 2.034226 28 6 0 1.351661 9.799485 0.739533 29 6 0 0.395584 10.598719 0.128778 30 6 0 -0.747996 10.925729 0.851695 31 6 0 -0.893003 10.448032 2.145213 32 1 0 4.024820 11.739421 5.967468 33 1 0 0.788525 12.504028 3.463089 34 1 0 0.848975 7.941035 5.352921 35 1 0 -2.242247 8.957262 4.125855 36 1 0 -2.739487 7.104886 8.980152 37 1 0 -0.985579 6.851401 10.484968 38 1 0 0.697389 5.831417 11.965106 39 1 0 3.163160 4.933113 8.548624 40 1 0 1.454050 5.936097 7.061423 41 1 0 1.973109 8.705236 2.482057 42 1 0 0.544975 10.954414 -0.884949 43 1 0 -1.528244 11.547343 0.425290 44 1 0 -0.975348 11.056832 4.874951 45 1 0 -0.275455 10.079373 6.178278 46 1 0 -0.498772 6.482914 3.651686 47 1 0 -2.274098 6.495432 3.601927 48 1 0 -1.346552 7.413051 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893703 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621611 4.241520 4.796238 0.000000 5 N 5.414559 3.856534 5.490903 2.828658 0.000000 6 N 5.919709 5.157813 6.042339 3.047504 1.349156 7 N 7.604424 5.265453 5.337842 4.418642 2.190427 8 N 2.553779 5.229446 7.393940 2.726430 4.352930 9 N 9.344760 12.619558 13.021916 8.917801 10.076305 10 C 7.199897 5.798034 5.910354 3.991495 2.080886 11 C 6.558506 3.963116 5.038443 3.755483 1.344683 12 C 4.052307 3.005568 5.794575 2.422961 1.442510 13 C 4.016604 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900326 2.441730 3.831674 15 C 3.744882 3.802753 5.648783 2.947188 5.025300 16 C 1.735204 4.200381 7.172680 2.922229 4.251204 17 C 1.714895 6.302777 9.520072 4.939670 5.875724 18 C 2.541705 6.310710 8.753978 4.025337 5.294818 19 C 8.183995 11.505320 12.133055 7.885010 9.079585 20 C 3.979910 7.584071 9.423501 4.682785 5.989993 21 C 4.700392 8.668149 10.762212 5.995311 6.961771 22 C 6.075005 9.888580 11.538853 6.873702 7.864414 23 C 6.759512 10.151967 11.111029 6.675652 7.918077 24 C 6.290283 9.249940 9.820005 5.528704 7.079072 25 C 4.972987 7.936210 8.906010 4.399566 6.067763 26 C 5.254926 2.375896 3.627928 2.357818 2.957471 27 C 6.423561 3.626350 2.351210 2.647476 3.572289 28 C 7.602561 4.082040 1.346480 4.033906 4.571039 29 C 7.848728 3.620304 2.356024 4.946771 5.044698 30 C 6.926962 2.346885 3.614200 4.797123 4.627077 31 C 5.594284 1.355584 4.073177 3.684670 3.620959 32 H 7.995274 6.872215 6.520296 4.708736 3.122896 33 H 6.727688 3.342512 4.857868 4.248765 2.133473 34 H 4.075998 4.769018 5.747061 0.978935 3.239002 35 H 2.859139 2.265269 6.244621 3.361279 4.105007 36 H 2.450968 7.214961 10.599814 6.001004 6.794070 37 H 4.426846 8.678265 11.294534 6.499051 7.204668 38 H 6.776532 10.749977 12.579429 7.892439 8.703906 39 H 7.115614 9.692780 9.656667 5.724396 7.419433 40 H 4.911228 7.321542 7.913940 3.566890 5.595380 41 H 6.561539 4.514795 2.592937 2.248800 3.694725 42 H 8.887550 4.508484 2.599922 5.991655 6.007345 43 H 7.369016 2.559814 4.514188 5.767159 5.363693 44 H 4.107639 2.313170 6.129205 3.365008 2.072306 45 H 3.473241 3.845171 6.735419 2.717107 2.046701 46 H 4.221821 4.646447 5.538028 2.604614 5.144910 47 H 3.518580 4.379054 6.626818 3.933537 5.938517 48 H 4.646180 3.474807 4.927619 3.338423 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431051 6.391816 0.000000 9 N 9.085155 11.164532 7.616793 0.000000 10 C 1.321610 1.358165 5.711703 9.852680 0.000000 11 C 2.203357 1.322123 5.622931 11.242244 2.086688 12 C 2.430738 3.595058 3.343921 9.959350 3.466979 13 C 3.268104 4.342754 2.936114 9.932268 4.233656 14 C 4.599728 5.839199 2.466886 10.018994 5.691440 15 C 5.704695 6.833710 3.156092 10.326838 6.707644 16 C 4.712095 6.398676 1.304333 8.879887 5.969635 17 C 5.998753 8.002771 2.305024 7.760158 7.319206 18 C 5.209799 7.322971 1.376178 6.856056 6.514279 19 C 8.155810 10.294417 6.471120 1.163372 9.010102 20 C 5.577829 7.807471 2.454856 5.389419 6.800967 21 C 6.465019 8.721716 3.724419 4.831549 7.651680 22 C 7.178009 9.432658 4.867731 3.509080 8.254512 23 C 7.109542 9.314032 5.075016 2.592271 8.085187 24 C 6.310925 8.461231 4.238822 3.509214 7.280962 25 C 5.494701 7.669269 2.858276 4.832110 6.598633 26 C 3.955461 4.229448 4.394130 11.252566 4.539599 27 C 4.283724 4.257606 5.156639 11.401319 4.590553 28 C 5.347328 4.780144 6.511547 12.710148 5.399592 29 C 6.047917 5.251587 7.185710 13.808743 6.091078 30 C 5.820417 5.224353 6.662943 13.694753 6.051953 31 C 4.844076 4.732865 5.331291 12.482493 5.326507 32 H 2.100660 2.150703 6.337826 9.554330 1.081679 33 H 3.230893 2.150493 6.104621 12.184572 3.146808 34 H 3.245672 4.995465 1.870688 8.083821 4.361181 35 H 5.084544 6.084249 3.317759 10.924785 6.118691 36 H 6.862821 8.894414 3.349041 7.722186 8.172624 37 H 6.827088 9.044421 4.066044 5.637505 8.043334 38 H 7.998368 10.238887 5.828089 3.490270 9.046038 39 H 6.583347 8.611412 4.881049 3.490887 7.425958 40 H 5.112970 7.166231 2.511534 5.648129 6.184442 41 H 4.070501 4.330618 4.901802 10.585481 4.386836 42 H 6.984909 5.956878 8.262009 14.806541 6.898220 43 H 6.625577 5.913554 7.425714 14.613678 6.835785 44 H 3.262949 3.967109 4.052267 10.891600 4.125073 45 H 2.528184 4.201303 2.746055 9.134574 3.763262 46 H 5.591814 6.854568 2.958825 9.579591 6.576970 47 H 6.618228 7.837110 3.472620 10.541172 7.685545 48 H 6.028580 6.809862 4.157300 11.270439 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325133 1.554211 0.000000 14 C 4.741589 2.544817 1.562845 0.000000 15 C 5.811380 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953195 2.505703 1.501892 2.481009 17 C 7.163180 4.732701 4.781182 3.914677 4.691752 18 C 6.620819 4.331970 4.226437 3.661897 4.345058 19 C 10.283947 8.883727 8.850380 8.888763 9.227556 20 C 7.323158 5.299769 5.225424 4.916013 5.463375 21 C 8.297304 6.323698 6.461969 6.129584 6.763480 22 C 9.169045 7.399767 7.522648 7.323796 7.871661 23 C 9.172328 7.598252 7.554882 7.514455 7.902485 24 C 8.301199 6.773182 6.532761 6.569447 6.830685 25 C 7.334541 5.583042 5.284160 5.209678 5.523113 26 C 3.186989 2.502847 1.520204 2.534761 3.001301 27 C 3.558677 3.558898 2.529422 3.631764 3.688049 28 C 4.185990 4.691687 3.804271 4.784155 4.697497 29 C 4.493379 5.048922 4.347064 5.135736 5.137933 30 C 4.198645 4.366754 3.844404 4.425712 4.665962 31 C 3.550105 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596355 7.553061 33 H 1.080664 2.847370 3.527438 4.801006 5.821616 34 H 4.367849 2.664208 1.921353 2.471335 3.047983 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081400 5.685947 5.839991 4.953252 5.697589 37 H 8.536322 6.468910 6.753566 6.299205 7.052296 38 H 10.000314 8.254368 8.482529 8.257728 8.857435 39 H 8.558318 7.242868 6.880267 7.044924 7.164084 40 H 6.801311 5.117928 4.578770 4.582143 4.735602 41 H 3.866230 3.802878 2.723067 3.875150 3.838119 42 H 5.317318 6.094078 5.431388 6.189476 6.109229 43 H 4.861309 5.049462 4.694527 5.099566 5.379332 44 H 2.727157 1.090495 2.193534 2.810509 4.225312 45 H 3.309753 1.091109 2.181672 2.753609 4.188534 46 H 5.989649 4.211117 2.772594 2.166578 1.092407 47 H 6.772781 4.711350 3.507551 2.172200 1.092936 48 H 5.768927 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590448 2.535598 1.466745 4.226047 0.000000 21 C 4.716914 3.032128 2.500736 3.716767 1.403224 22 C 5.971891 4.410131 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451130 2.424764 25 C 4.148632 3.760448 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201496 6.704822 27 C 4.868683 7.214053 6.515480 10.418055 7.307862 28 C 6.128997 8.515350 7.874787 11.750001 8.692424 29 C 6.577151 8.977097 8.523773 12.808451 9.494578 30 C 5.864867 8.202109 7.933818 12.641160 9.044729 31 C 4.514114 6.830388 6.574634 11.406108 7.713062 32 H 6.760685 7.930245 7.035221 8.807474 7.110781 33 H 5.676588 7.563475 7.156861 11.195688 8.010058 34 H 2.411572 4.130462 3.107316 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824472 2.746864 2.727993 4.584371 2.163250 38 H 6.862316 5.077541 4.648186 2.673236 3.408985 39 H 6.175242 5.882382 4.631240 2.673440 3.409785 40 H 3.767089 4.026926 2.681442 4.593204 2.153046 41 H 4.889045 7.109842 6.235672 9.645632 6.838940 42 H 7.644929 10.048612 9.603721 13.823509 10.567167 43 H 6.510230 8.766092 8.639192 13.541787 9.826111 44 H 3.358536 5.079296 4.952740 9.799784 6.063227 45 H 2.559666 3.873051 3.486730 8.044834 4.416087 46 H 2.756277 4.797542 4.168462 8.517322 5.049754 47 H 2.702843 4.532565 4.420773 9.432602 5.596545 48 H 3.435154 5.726782 5.396694 10.188776 6.502491 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967756 8.999351 8.948747 7.848953 6.649165 27 C 8.626412 9.519901 9.267742 8.056529 6.988397 28 C 10.012709 10.904175 10.626538 9.394507 8.353500 29 C 10.779934 11.772543 11.621583 10.443298 9.318884 30 C 10.267465 11.363468 11.376515 10.290894 9.073314 31 C 8.911967 10.034646 10.110561 9.076336 7.823790 32 H 7.870867 8.303514 8.027305 7.276918 6.788531 33 H 9.013807 9.972192 10.032687 9.142586 8.093487 34 H 5.029111 5.919983 5.767524 4.660870 3.470313 35 H 6.798027 8.064151 8.383623 7.524476 6.151318 36 H 2.940065 4.261570 5.278893 5.290527 4.290615 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173516 8.950666 8.566807 7.304549 6.340154 42 H 11.858483 12.838620 12.658135 11.460025 10.359180 43 H 11.003507 12.152393 12.248222 11.207623 9.956463 44 H 7.008763 8.164222 8.485009 7.726925 6.498099 45 H 5.334781 6.432240 6.740327 6.042857 4.862306 46 H 6.414288 7.393183 7.255113 6.088659 4.861363 47 H 6.810865 7.960169 8.092005 7.109726 5.797916 48 H 7.817831 8.910148 8.888492 7.763998 6.487883 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409709 6.183885 6.968705 7.043650 33 H 3.030660 3.512072 3.879359 3.860341 3.416329 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762007 4.048220 5.009260 5.062525 4.102166 36 H 7.271773 8.289728 9.586770 10.019100 9.199820 37 H 8.272263 9.072987 10.446405 11.099580 10.462148 38 H 9.974969 10.538947 11.924224 12.763891 12.310526 39 H 8.074745 8.095902 9.377900 10.519143 10.509581 40 H 5.839964 6.066710 7.409626 8.421518 8.264754 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740052 3.978428 4.908927 4.961398 4.031806 45 H 3.453183 4.464926 5.683818 6.108720 5.414065 46 H 3.329986 3.685399 4.785852 5.490957 5.257439 47 H 4.009112 4.748892 5.679454 6.002244 5.433258 48 H 2.665061 3.207687 3.966853 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.360998 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989128 4.939234 0.000000 35 H 2.822374 7.099864 4.712153 3.477651 0.000000 36 H 7.829593 8.735618 8.487379 5.170397 5.219459 37 H 9.082721 8.330945 9.187297 5.557949 6.815584 38 H 10.966894 9.052511 10.808161 6.942222 8.936791 39 H 9.373924 7.330120 9.424453 4.961408 8.060588 40 H 7.073566 6.440820 7.518554 2.702753 5.604250 41 H 3.371261 5.056074 4.098351 3.176404 4.531535 42 H 3.392062 7.725359 4.622342 6.934255 6.071686 43 H 2.137792 7.847876 3.938386 6.552723 4.573019 44 H 2.798014 5.163448 2.683091 3.642088 2.564054 45 H 4.096692 4.614387 3.792527 2.553047 3.056116 46 H 4.259934 7.311402 6.160075 2.614716 3.063811 47 H 4.433113 8.530626 6.745530 3.861260 2.517165 48 H 3.079326 7.764581 5.621798 3.716568 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726922 2.462430 0.000000 39 H 6.304289 4.964000 4.308053 0.000000 40 H 4.757451 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731387 9.990721 7.242124 5.376630 42 H 11.087235 12.184101 13.834458 11.493618 9.442179 43 H 9.715360 11.115012 13.068765 11.478061 9.187951 44 H 5.965128 7.011280 8.965117 8.253670 6.074913 45 H 4.771743 5.428781 7.244235 6.627716 4.575792 46 H 5.813795 6.860503 8.424263 6.308061 3.967220 47 H 5.432617 7.011650 8.900192 7.514947 5.116646 48 H 6.732038 8.111480 9.907127 8.017527 5.634200 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958046 4.510629 0.000000 45 H 4.539421 7.164354 6.068055 1.773115 0.000000 46 H 3.523768 6.454826 6.092446 4.758596 4.400916 47 H 4.916921 6.925442 6.014078 4.910572 4.845286 48 H 3.563209 5.188126 4.585724 4.419877 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737404 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431267917 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887181647 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000004 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2258 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2194 1111. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000290 -0.000002999 -0.000001860 2 9 -0.000000557 -0.000001605 -0.000001001 3 9 0.000002109 0.000002582 0.000001287 4 8 0.000000620 0.000000858 0.000000384 5 7 -0.000002109 0.000000571 0.000000826 6 7 -0.000002311 0.000001515 0.000001213 7 7 -0.000002719 0.000002190 0.000001807 8 7 0.000000393 -0.000000924 -0.000000633 9 7 0.000000119 0.000002070 0.000001253 10 6 -0.000002722 0.000002310 0.000001952 11 6 -0.000002431 0.000001070 0.000001206 12 6 -0.000001358 -0.000000358 0.000000007 13 6 0.000000078 -0.000000147 -0.000000134 14 6 0.000000741 -0.000001281 -0.000000977 15 6 0.000002279 -0.000001198 -0.000001121 16 6 0.000000424 -0.000001687 -0.000001045 17 6 -0.000000343 -0.000002568 -0.000001562 18 6 0.000000068 -0.000001318 -0.000000912 19 6 0.000000260 0.000001392 0.000001018 20 6 0.000000033 -0.000000627 -0.000000435 21 6 -0.000000703 -0.000001029 -0.000000558 22 6 -0.000000746 -0.000000302 -0.000000060 23 6 0.000000081 0.000000770 0.000000422 24 6 0.000000826 0.000001145 0.000000509 25 6 0.000000752 0.000000469 0.000000141 26 6 0.000000552 0.000000136 0.000000025 27 6 0.000001158 0.000001213 0.000000600 28 6 0.000001448 0.000001564 0.000000712 29 6 0.000001107 0.000000796 0.000000342 30 6 0.000000437 -0.000000273 -0.000000227 31 6 0.000000169 -0.000000532 -0.000000442 32 1 -0.000003004 0.000003075 0.000002436 33 1 -0.000002333 0.000000689 0.000000779 34 1 0.000000581 0.000000444 0.000000195 35 1 0.000000345 -0.000002029 -0.000001314 36 1 -0.000000702 -0.000003112 -0.000001873 37 1 -0.000001282 -0.000001863 -0.000000948 38 1 -0.000001212 -0.000000635 -0.000000167 39 1 0.000001418 0.000001985 0.000001030 40 1 0.000001353 0.000000740 0.000000260 41 1 0.000001463 0.000001811 0.000000920 42 1 0.000001355 0.000001080 0.000000465 43 1 0.000000146 -0.000000874 -0.000000573 44 1 -0.000001844 -0.000001073 -0.000000315 45 1 -0.000001699 -0.000000624 -0.000000132 46 1 0.000002720 -0.000000454 -0.000000741 47 1 0.000002734 -0.000001961 -0.000001696 48 1 0.000002597 -0.000000998 -0.000001062 ------------------------------------------------------------------- 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 0.000000192 RMS 0.000000041 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= -5.09D-11 DEPred=-4.56D-12 R= 1.12D+01 Trust test= 1.12D+01 RLast= 3.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-2.76974979D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278081D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 -0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 -0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 -0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 -0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00000 -0.00000 2.59040 D16 0.54158 -0.00000 0.00000 -0.00000 -0.00000 0.54157 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70724 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 -0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00002 0.00002 2.85479 D74 -0.28468 0.00000 0.00000 0.00002 0.00002 -0.28466 D75 -0.29985 0.00000 0.00000 0.00002 0.00002 -0.29983 D76 2.84389 0.00000 0.00000 0.00002 0.00002 2.84391 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.001409D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995285 7.984991 6.707000 2 9 0 -2.013256 10.796959 2.824107 3 9 0 2.465001 9.474906 0.055337 4 8 0 1.049349 8.394185 4.508634 5 7 0 1.082632 11.161257 5.094713 6 7 0 2.109830 10.877147 5.921979 7 7 0 2.698299 12.493214 4.451687 8 7 0 -0.529510 7.361455 6.476907 9 7 0 3.814724 4.262542 11.911971 10 6 0 3.050886 11.702717 5.498304 11 6 0 1.451411 12.117201 4.223883 12 6 0 -0.144336 10.404385 5.144987 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387561 8.322386 4.373127 15 6 0 -1.376797 7.100108 3.447924 16 6 0 -1.519751 7.874608 5.800607 17 6 0 -2.201347 7.297034 8.062449 18 6 0 -0.888214 7.035640 7.764945 19 6 0 3.015740 4.734967 11.210634 20 6 0 0.111599 6.450097 8.664308 21 6 0 -0.089923 6.416674 10.052584 22 6 0 0.857131 5.851877 10.892020 23 6 0 2.034204 5.314806 10.349166 24 6 0 2.251429 5.349830 8.964345 25 6 0 1.294782 5.913944 8.134134 26 6 0 0.063573 9.644276 2.769433 27 6 0 1.204419 9.322825 2.034224 28 6 0 1.351655 9.799482 0.739531 29 6 0 0.395581 10.598719 0.128777 30 6 0 -0.747997 10.925733 0.851696 31 6 0 -0.893004 10.448036 2.145214 32 1 0 4.024831 11.739396 5.967468 33 1 0 0.788542 12.504019 3.463086 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957268 4.125859 36 1 0 -2.739493 7.104874 8.980148 37 1 0 -0.985606 6.851352 10.484964 38 1 0 0.697366 5.831377 11.965102 39 1 0 3.163188 4.933173 8.548632 40 1 0 1.454076 5.936147 7.061430 41 1 0 1.973102 8.705230 2.482054 42 1 0 0.544972 10.954413 -0.884950 43 1 0 -1.528244 11.547350 0.425291 44 1 0 -0.975342 11.056836 4.874955 45 1 0 -0.275451 10.079371 6.178279 46 1 0 -0.498782 6.482917 3.651681 47 1 0 -2.274108 6.495438 3.601929 48 1 0 -1.346564 7.413057 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893710 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621614 4.241521 4.796236 0.000000 5 N 5.414568 3.856538 5.490905 2.828654 0.000000 6 N 5.919715 5.157817 6.042343 3.047501 1.349157 7 N 7.604434 5.265458 5.337837 4.418633 2.190427 8 N 2.553779 5.229449 7.393939 2.726431 4.352925 9 N 9.344762 12.619557 13.021915 8.917801 10.076289 10 C 7.199904 5.798039 5.910355 3.991488 2.080886 11 C 6.558517 3.963121 5.038438 3.755474 1.344683 12 C 4.052316 3.005571 5.794576 2.422959 1.442510 13 C 4.016608 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744877 3.802753 5.648781 2.947190 5.025300 16 C 1.735205 4.200384 7.172679 2.922230 4.251205 17 C 1.714895 6.302783 9.520072 4.939673 5.875729 18 C 2.541705 6.310714 8.753977 4.025339 5.294817 19 C 8.183996 11.505319 12.133054 7.885010 9.079570 20 C 3.979910 7.584073 9.423500 4.682786 5.989987 21 C 4.700392 8.668159 10.762219 5.995321 6.961784 22 C 6.075004 9.888588 11.538860 6.873711 7.864422 23 C 6.759514 10.151967 11.111027 6.675652 7.918065 24 C 6.290286 9.249933 9.819994 5.528694 7.079040 25 C 4.972989 7.936204 8.905999 4.399555 6.067732 26 C 5.254929 2.375896 3.627928 2.357817 2.957472 27 C 6.423562 3.626350 2.351210 2.647475 3.572290 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848731 3.620304 2.356024 4.946770 5.044701 30 C 6.926966 2.346885 3.614200 4.797122 4.627080 31 C 5.594289 1.355583 4.073177 3.684670 3.620962 32 H 7.995280 6.872219 6.520297 4.708729 3.122896 33 H 6.727700 3.342517 4.857859 4.248756 2.133473 34 H 4.076002 4.769019 5.747059 0.978935 3.238996 35 H 2.859139 2.265272 6.244622 3.361279 4.105007 36 H 2.450967 7.214967 10.599814 6.001007 6.794077 37 H 4.426845 8.678283 11.294549 6.499069 7.204699 38 H 6.776531 10.749989 12.579441 7.892452 8.703924 39 H 7.115617 9.692768 9.656649 5.724379 7.419387 40 H 4.911232 7.321529 7.913919 3.566865 5.595330 41 H 6.561538 4.514795 2.592937 2.248799 3.694725 42 H 8.887553 4.508484 2.599922 5.991653 6.007348 43 H 7.369022 2.559813 4.514188 5.767159 5.363697 44 H 4.107650 2.313174 6.129207 3.365007 2.072307 45 H 3.473251 3.845174 6.735419 2.717105 2.046700 46 H 4.221817 4.646447 5.538023 2.604616 5.144908 47 H 3.518570 4.379056 6.626816 3.933538 5.938516 48 H 4.646175 3.474806 4.927619 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431044 6.391808 0.000000 9 N 9.085134 11.164506 7.616794 0.000000 10 C 1.321610 1.358164 5.711694 9.852653 0.000000 11 C 2.203357 1.322123 5.622925 11.242225 2.086688 12 C 2.430738 3.595059 3.343919 9.959341 3.466979 13 C 3.268104 4.342750 2.936114 9.932267 4.233654 14 C 4.599727 5.839197 2.466887 10.018996 5.691438 15 C 5.704695 6.833706 3.156095 10.326847 6.707641 16 C 4.712094 6.398675 1.304333 8.879888 5.969633 17 C 5.998756 8.002776 2.305024 7.760159 7.319210 18 C 5.209795 7.322968 1.376178 6.856057 6.514274 19 C 8.155790 10.294393 6.471121 1.163372 9.010077 20 C 5.577820 7.807462 2.454857 5.389419 6.800956 21 C 6.465031 8.721730 3.724422 4.831549 7.651692 22 C 7.178015 9.432664 4.867733 3.509080 8.254517 23 C 7.109524 9.314012 5.075017 2.592271 8.085166 24 C 6.310885 8.461188 4.238821 3.509214 7.280916 25 C 5.494662 7.669229 2.858274 4.832110 6.598590 26 C 3.955463 4.229446 4.394130 11.252564 4.539599 27 C 4.283728 4.257601 5.156638 11.401318 4.590553 28 C 5.347332 4.780140 6.511547 12.710147 5.399594 29 C 6.047922 5.251587 7.185710 13.808742 6.091082 30 C 5.820422 5.224355 6.662943 13.694752 6.051957 31 C 4.844079 4.732867 5.331292 12.482491 5.326510 32 H 2.100660 2.150703 6.337816 9.554297 1.081679 33 H 3.230893 2.150493 6.104617 12.184555 3.146807 34 H 3.245665 4.995454 1.870689 8.083820 4.361170 35 H 5.084544 6.084250 3.317759 10.924785 6.118691 36 H 6.862825 8.894422 3.349041 7.722188 8.172630 37 H 6.827121 9.044456 4.066048 5.637504 8.043369 38 H 7.998386 10.238907 5.828092 3.490270 9.046058 39 H 6.583289 8.611347 4.881047 3.490888 7.425890 40 H 5.112909 7.166169 2.511530 5.648129 6.184375 41 H 4.070503 4.330610 4.901800 10.585480 4.386833 42 H 6.984915 5.956880 8.262009 14.806539 6.898224 43 H 6.625582 5.913559 7.425715 14.613677 6.835790 44 H 3.262949 3.967112 4.052265 10.891591 4.125075 45 H 2.528182 4.201303 2.746050 9.134564 3.763261 46 H 5.591812 6.854560 2.958830 9.579603 6.576965 47 H 6.618226 7.837106 3.472622 10.541181 7.685542 48 H 6.028582 6.809859 4.157303 11.270449 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325130 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811377 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953197 2.505704 1.501892 2.481009 17 C 7.163187 4.732707 4.781185 3.914677 4.691749 18 C 6.620818 4.331971 4.226438 3.661897 4.345059 19 C 10.283929 8.883719 8.850379 8.888765 9.227565 20 C 7.323152 5.299766 5.225424 4.916013 5.463379 21 C 8.297318 6.323710 6.461978 6.129587 6.763480 22 C 9.169052 7.399774 7.522655 7.323799 7.871663 23 C 9.172313 7.598246 7.554881 7.514457 7.902492 24 C 8.301164 6.773161 6.532751 6.569446 6.830696 25 C 7.334507 5.583021 5.284149 5.209677 5.523123 26 C 3.186986 2.502848 1.520204 2.534761 3.001301 27 C 3.558672 3.558898 2.529422 3.631763 3.688048 28 C 4.185986 4.691688 3.804271 4.784155 4.697496 29 C 4.493379 5.048924 4.347065 5.135737 5.137932 30 C 4.198647 4.366756 3.844404 4.425713 4.665961 31 C 3.550107 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596353 7.553058 33 H 1.080664 2.847370 3.527434 4.801006 5.821614 34 H 4.367839 2.664206 1.921353 2.471337 3.047986 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081408 5.685954 5.839994 4.953252 5.697585 37 H 8.536355 6.468936 6.753583 6.299211 7.052293 38 H 10.000333 8.254383 8.482540 8.257732 8.857436 39 H 8.558265 7.242837 6.880250 7.044922 7.164098 40 H 6.801258 5.117893 4.578749 4.582140 4.735618 41 H 3.866222 3.802878 2.723067 3.875149 3.838118 42 H 5.317319 6.094080 5.431388 6.189477 6.109228 43 H 4.861314 5.049465 4.694528 5.099568 5.379332 44 H 2.727160 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989643 4.211117 2.772593 2.166578 1.092407 47 H 6.772779 4.711350 3.507551 2.172200 1.092936 48 H 5.768925 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692691 0.000000 20 C 3.590449 2.535598 1.466745 4.226048 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217349 5.715419 10.201495 6.704823 27 C 4.868683 7.214054 6.515481 10.418053 7.307862 28 C 6.128997 8.515351 7.874787 11.750000 8.692423 29 C 6.577152 8.977099 8.523774 12.808450 9.494578 30 C 5.864869 8.202112 7.933820 12.641159 9.044730 31 C 4.514116 6.830392 6.574637 11.406108 7.713063 32 H 6.760681 7.930248 7.035215 8.807444 7.110768 33 H 5.676589 7.563483 7.156862 11.195673 8.010053 34 H 2.411574 4.130465 3.107318 7.020440 3.705660 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611674 2.942314 37 H 4.824475 2.746860 2.727994 4.584370 2.163250 38 H 6.862318 5.077538 4.648187 2.673236 3.408985 39 H 6.175241 5.882385 4.631241 2.673441 3.409786 40 H 3.767088 4.026931 2.681443 4.593204 2.153046 41 H 4.889044 7.109842 6.235671 9.645631 6.838939 42 H 7.644930 10.048614 9.603722 13.823508 10.567167 43 H 6.510232 8.766096 8.639195 13.541786 9.826112 44 H 3.358539 5.079303 4.952741 9.799775 6.063224 45 H 2.559667 3.873058 3.486730 8.044824 4.416082 46 H 2.756278 4.797540 4.168465 8.517333 5.049760 47 H 2.702841 4.532559 4.420772 9.432611 5.596547 48 H 3.435153 5.726779 5.396695 10.188785 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410826 1.386597 0.000000 26 C 7.967764 8.999358 8.948746 7.848944 6.649156 27 C 8.626421 9.519908 9.267741 8.056519 6.988386 28 C 10.012717 10.904182 10.626537 9.394497 8.353490 29 C 10.779943 11.772550 11.621583 10.443288 9.318874 30 C 10.267474 11.363475 11.376515 10.290886 9.073306 31 C 8.911977 10.034654 10.110561 9.076327 7.823782 32 H 7.870879 8.303518 8.027280 7.276865 6.788483 33 H 9.013820 9.972200 10.032675 9.142555 8.093458 34 H 5.029120 5.919990 5.767524 4.660861 3.470302 35 H 6.798029 8.064152 8.383623 7.524474 6.151315 36 H 2.940061 4.261568 5.278896 5.290532 4.290621 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173523 8.950673 8.566806 7.304538 6.340142 42 H 11.858492 12.838627 12.658134 11.460016 10.359171 43 H 11.003517 12.152401 12.248222 11.207615 9.956455 44 H 7.008774 8.164228 8.485002 7.726906 6.498080 45 H 5.334793 6.432247 6.740318 6.042834 4.862282 46 H 6.414290 7.393187 7.255123 6.088674 4.861377 47 H 6.810861 7.960167 8.092012 7.109741 5.797930 48 H 7.817833 8.910151 8.888500 7.764008 6.487893 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409709 6.183888 6.968710 7.043654 33 H 3.030655 3.512064 3.879352 3.860337 3.416328 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062527 4.102169 36 H 7.271776 8.289729 9.586771 10.019102 9.199824 37 H 8.272280 9.073003 10.446422 11.099596 10.462165 38 H 9.974980 10.538959 11.924236 12.763903 12.310538 39 H 8.074729 8.095884 9.377882 10.519127 10.509566 40 H 5.839945 6.066689 7.409606 8.421500 8.264738 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740054 3.978430 4.908930 4.961402 4.031810 45 H 3.453184 4.464926 5.683819 6.108721 5.414066 46 H 3.329984 3.685395 4.785848 5.490953 5.257437 47 H 4.009112 4.748891 5.679453 6.002245 5.433260 48 H 2.665062 3.207688 3.966853 4.283288 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965038 4.162949 0.000000 34 H 4.428195 4.989117 4.939225 0.000000 35 H 2.822376 7.099864 4.712156 3.477652 0.000000 36 H 7.829597 8.735623 8.487389 5.170401 5.219458 37 H 9.082739 8.330979 9.187329 5.557965 6.815589 38 H 10.966906 9.052531 10.808180 6.942234 8.936793 39 H 9.373910 7.330041 9.424407 4.961392 8.060585 40 H 7.073550 6.440748 7.518508 2.702727 5.604246 41 H 3.371261 5.056072 4.098341 3.176402 4.531535 42 H 3.392062 7.725364 4.622339 6.934254 6.071688 43 H 2.137792 7.847882 3.938389 6.552724 4.573022 44 H 2.798018 5.163449 2.683096 3.642086 2.564056 45 H 4.096694 4.614385 3.792529 2.553043 3.056115 46 H 4.259933 7.311396 6.160068 2.614720 3.063811 47 H 4.433114 8.530622 6.745529 3.861263 2.517166 48 H 3.079326 7.764581 5.621795 3.716572 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324836 0.000000 38 H 4.726917 2.462429 0.000000 39 H 6.304295 4.963999 4.308053 0.000000 40 H 4.757459 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731402 9.990733 7.242105 5.376606 42 H 11.087237 12.184117 13.834470 11.493601 9.442162 43 H 9.715364 11.115029 13.068777 11.478046 9.187936 44 H 5.965135 7.011305 8.965130 8.253641 6.074883 45 H 4.771751 5.428808 7.244250 6.627682 4.575754 46 H 5.813793 6.860503 8.424266 6.308079 3.967240 47 H 5.432609 7.011639 8.900186 7.514967 5.116670 48 H 6.732034 8.111480 9.907130 8.017540 5.634213 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510634 0.000000 45 H 4.539420 7.164356 6.068057 1.773115 0.000000 46 H 3.523764 6.454821 6.092443 4.758597 4.400915 47 H 4.916919 6.925443 6.014080 4.910574 4.845285 48 H 3.563210 5.188126 4.585722 4.419879 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432581049 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888494784 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000008 -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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2769 368. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2254 856. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000127 -0.000003052 -0.000001912 2 9 -0.000000481 -0.000001650 -0.000000888 3 9 0.000002083 0.000002598 0.000001295 4 8 0.000000609 0.000000634 0.000000323 5 7 -0.000002005 0.000000722 0.000000732 6 7 -0.000002213 0.000001433 0.000001334 7 7 -0.000002934 0.000002134 0.000001893 8 7 0.000000508 -0.000000852 -0.000000597 9 7 0.000000137 0.000002057 0.000001257 10 6 -0.000002733 0.000002296 0.000001895 11 6 -0.000002348 0.000001218 0.000001068 12 6 -0.000001526 -0.000000381 0.000000033 13 6 0.000000233 -0.000000185 -0.000000130 14 6 0.000000747 -0.000001377 -0.000000933 15 6 0.000002346 -0.000001139 -0.000001126 16 6 0.000000295 -0.000001540 -0.000001144 17 6 -0.000000414 -0.000002496 -0.000001499 18 6 -0.000000008 -0.000001406 -0.000000911 19 6 0.000000104 0.000001479 0.000000898 20 6 0.000000055 -0.000000686 -0.000000342 21 6 -0.000000679 -0.000000986 -0.000000532 22 6 -0.000000589 -0.000000352 -0.000000116 23 6 0.000000048 0.000000776 0.000000457 24 6 0.000000820 0.000001131 0.000000607 25 6 0.000000800 0.000000405 0.000000154 26 6 0.000000431 0.000000179 0.000000015 27 6 0.000001178 0.000001255 0.000000558 28 6 0.000001520 0.000001495 0.000000745 29 6 0.000001088 0.000000833 0.000000324 30 6 0.000000453 -0.000000262 -0.000000277 31 6 0.000000146 -0.000000624 -0.000000321 32 1 -0.000003039 0.000003081 0.000002456 33 1 -0.000002321 0.000000649 0.000000816 34 1 0.000000528 0.000000461 0.000000215 35 1 0.000000352 -0.000001991 -0.000001348 36 1 -0.000000669 -0.000003142 -0.000001852 37 1 -0.000001294 -0.000001821 -0.000000958 38 1 -0.000001216 -0.000000609 -0.000000193 39 1 0.000001384 0.000001962 0.000001017 40 1 0.000001331 0.000000724 0.000000214 41 1 0.000001447 0.000001830 0.000000903 42 1 0.000001355 0.000001084 0.000000453 43 1 0.000000139 -0.000000871 -0.000000581 44 1 -0.000001839 -0.000000992 -0.000000400 45 1 -0.000001738 -0.000000606 -0.000000083 46 1 0.000002707 -0.000000454 -0.000000743 47 1 0.000002726 -0.000001964 -0.000001701 48 1 0.000002601 -0.000000999 -0.000001073 ------------------------------------------------------------------- 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 0.000000191 RMS 0.000000035 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= 2.41D-11 DEPred=-7.00D-12 R=-3.44D+00 Trust test=-3.44D+00 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-2.03663281D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278072D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 -0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89459 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59041 D16 0.54157 0.00000 0.00000 0.00000 0.00000 0.54157 D17 1.48099 0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65841 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70724 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94594 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14163 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00000 -0.00000 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32951 -0.00000 0.00000 -0.00000 -0.00000 1.32950 D67 0.27574 -0.00000 0.00000 -0.00000 -0.00000 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00000 -0.00000 -2.86784 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28467 D75 -0.29983 -0.00000 0.00000 -0.00002 -0.00002 -0.29985 D76 2.84391 -0.00000 0.00000 -0.00002 -0.00002 2.84389 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 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 0.000014 0.000004 NO Predicted change in Energy=-4.846495D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995282 7.984996 6.707001 2 9 0 -2.013256 10.796953 2.824107 3 9 0 2.465006 9.474911 0.055339 4 8 0 1.049351 8.394186 4.508636 5 7 0 1.082627 11.161262 5.094712 6 7 0 2.109826 10.877155 5.921978 7 7 0 2.698287 12.493229 4.451690 8 7 0 -0.529508 7.361453 6.476906 9 7 0 3.814718 4.262527 11.911967 10 6 0 3.050877 11.702731 5.498306 11 6 0 1.451401 12.117210 4.223884 12 6 0 -0.144339 10.404385 5.144985 13 6 0 -0.083827 9.167762 4.205479 14 6 0 -1.387558 8.322383 4.373126 15 6 0 -1.376790 7.100104 3.447924 16 6 0 -1.519748 7.874608 5.800606 17 6 0 -2.201344 7.297039 8.062450 18 6 0 -0.888212 7.035641 7.764945 19 6 0 3.015735 4.734955 11.210631 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089911 6.416694 10.052586 22 6 0 0.857141 5.851893 10.892021 23 6 0 2.034202 5.314798 10.349164 24 6 0 2.251416 5.349802 8.964341 25 6 0 1.294770 5.913919 8.134130 26 6 0 0.063575 9.644275 2.769433 27 6 0 1.204423 9.322827 2.034225 28 6 0 1.351659 9.799484 0.739532 29 6 0 0.395583 10.598719 0.128778 30 6 0 -0.747997 10.925730 0.851695 31 6 0 -0.893003 10.448033 2.145213 32 1 0 4.024822 11.739415 5.967471 33 1 0 0.788530 12.504026 3.463088 34 1 0 0.848974 7.941035 5.352921 35 1 0 -2.242247 8.957263 4.125855 36 1 0 -2.739489 7.104881 8.980151 37 1 0 -0.985584 6.851392 10.484967 38 1 0 0.697385 5.831410 11.965105 39 1 0 3.163166 4.933125 8.548626 40 1 0 1.454055 5.936107 7.061425 41 1 0 1.973107 8.705235 2.482056 42 1 0 0.544974 10.954413 -0.884949 43 1 0 -1.528244 11.547345 0.425290 44 1 0 -0.975346 11.056834 4.874950 45 1 0 -0.275455 10.079373 6.178278 46 1 0 -0.498774 6.482914 3.651685 47 1 0 -2.274100 6.495433 3.601927 48 1 0 -1.346554 7.413053 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893705 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621612 4.241520 4.796238 0.000000 5 N 5.414561 3.856535 5.490904 2.828657 0.000000 6 N 5.919710 5.157814 6.042341 3.047503 1.349156 7 N 7.604427 5.265455 5.337843 4.418640 2.190427 8 N 2.553779 5.229446 7.393940 2.726430 4.352928 9 N 9.344761 12.619557 13.021916 8.917801 10.076300 10 C 7.199899 5.798036 5.910356 3.991494 2.080886 11 C 6.558510 3.963118 5.038443 3.755481 1.344683 12 C 4.052310 3.005568 5.794575 2.422961 1.442510 13 C 4.016605 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900326 2.441730 3.831674 15 C 3.744881 3.802753 5.648782 2.947188 5.025300 16 C 1.735204 4.200381 7.172680 2.922229 4.251204 17 C 1.714895 6.302779 9.520073 4.939671 5.875726 18 C 2.541705 6.310711 8.753978 4.025337 5.294817 19 C 8.183995 11.505319 12.133055 7.885010 9.079581 20 C 3.979910 7.584071 9.423501 4.682785 5.989991 21 C 4.700392 8.668151 10.762213 5.995313 6.961773 22 C 6.075004 9.888581 11.538854 6.873704 7.864415 23 C 6.759513 10.151966 11.111029 6.675652 7.918074 24 C 6.290284 9.249938 9.820003 5.528702 7.079065 25 C 4.972987 7.936209 8.906008 4.399564 6.067757 26 C 5.254927 2.375896 3.627928 2.357818 2.957472 27 C 6.423562 3.626350 2.351210 2.647476 3.572290 28 C 7.602562 4.082040 1.346480 4.033906 4.571041 29 C 7.848728 3.620304 2.356024 4.946771 5.044699 30 C 6.926963 2.346885 3.614200 4.797123 4.627078 31 C 5.594285 1.355584 4.073177 3.684670 3.620960 32 H 7.995275 6.872216 6.520299 4.708735 3.122896 33 H 6.727692 3.342514 4.857866 4.248763 2.133473 34 H 4.075999 4.769018 5.747061 0.978935 3.239001 35 H 2.859139 2.265269 6.244621 3.361279 4.105007 36 H 2.450967 7.214963 10.599815 6.001005 6.794072 37 H 4.426846 8.678268 11.294537 6.499054 7.204673 38 H 6.776531 10.749979 12.579432 7.892442 8.703909 39 H 7.115614 9.692777 9.656664 5.724393 7.419424 40 H 4.911228 7.321539 7.913936 3.566885 5.595370 41 H 6.561539 4.514795 2.592937 2.248800 3.694726 42 H 8.887551 4.508484 2.599922 5.991655 6.007346 43 H 7.369018 2.559814 4.514188 5.767159 5.363694 44 H 4.107644 2.313170 6.129205 3.365008 2.072306 45 H 3.473244 3.845170 6.735420 2.717107 2.046700 46 H 4.221819 4.646447 5.538027 2.604615 5.144909 47 H 3.518577 4.379054 6.626817 3.933537 5.938517 48 H 4.646178 3.474807 4.927619 3.338423 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431048 6.391814 0.000000 9 N 9.085149 11.164525 7.616793 0.000000 10 C 1.321610 1.358164 5.711700 9.852672 0.000000 11 C 2.203357 1.322123 5.622929 11.242239 2.086688 12 C 2.430738 3.595058 3.343921 9.959348 3.466979 13 C 3.268104 4.342753 2.936114 9.932268 4.233656 14 C 4.599728 5.839199 2.466886 10.018994 5.691440 15 C 5.704695 6.833710 3.156093 10.326840 6.707643 16 C 4.712094 6.398676 1.304333 8.879887 5.969635 17 C 5.998753 8.002772 2.305024 7.760158 7.319207 18 C 5.209797 7.322970 1.376178 6.856057 6.514277 19 C 8.155805 10.294410 6.471120 1.163372 9.010095 20 C 5.577826 7.807468 2.454856 5.389419 6.800964 21 C 6.465020 8.721718 3.724419 4.831549 7.651680 22 C 7.178008 9.432657 4.867731 3.509080 8.254511 23 C 7.109537 9.314026 5.075016 2.592271 8.085181 24 C 6.310915 8.461221 4.238822 3.509214 7.280951 25 C 5.494692 7.669260 2.858275 4.832110 6.598623 26 C 3.955462 4.229448 4.394130 11.252565 4.539600 27 C 4.283726 4.257606 5.156638 11.401319 4.590555 28 C 5.347330 4.780145 6.511547 12.710148 5.399594 29 C 6.047919 5.251589 7.185710 13.808743 6.091081 30 C 5.820419 5.224355 6.662942 13.694753 6.051955 31 C 4.844077 4.732867 5.331291 12.482492 5.326508 32 H 2.100660 2.150703 6.337823 9.554320 1.081679 33 H 3.230893 2.150493 6.104620 12.184568 3.146808 34 H 3.245670 4.995462 1.870688 8.083820 4.361178 35 H 5.084544 6.084250 3.317759 10.924785 6.118691 36 H 6.862822 8.894416 3.349041 7.722186 8.172625 37 H 6.827093 9.044427 4.066044 5.637505 8.043339 38 H 7.998370 10.238889 5.828089 3.490270 9.046040 39 H 6.583335 8.611398 4.881049 3.490887 7.425943 40 H 5.112957 7.166218 2.511533 5.648129 6.184427 41 H 4.070503 4.330617 4.901802 10.585481 4.386837 42 H 6.984912 5.956881 8.262009 14.806541 6.898223 43 H 6.625578 5.913557 7.425714 14.613678 6.835787 44 H 3.262949 3.967110 4.052267 10.891599 4.125073 45 H 2.528184 4.201303 2.746054 9.134573 3.763262 46 H 5.591814 6.854567 2.958826 9.579594 6.576969 47 H 6.618227 7.837109 3.472621 10.541174 7.685544 48 H 6.028580 6.809862 4.157301 11.270441 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325133 1.554211 0.000000 14 C 4.741589 2.544817 1.562845 0.000000 15 C 5.811379 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953196 2.505703 1.501892 2.481009 17 C 7.163183 4.732703 4.781183 3.914677 4.691751 18 C 6.620819 4.331971 4.226437 3.661897 4.345058 19 C 10.283942 8.883725 8.850380 8.888764 9.227558 20 C 7.323157 5.299769 5.225424 4.916013 5.463376 21 C 8.297306 6.323701 6.461971 6.129584 6.763480 22 C 9.169045 7.399768 7.522649 7.323796 7.871662 23 C 9.172324 7.598251 7.554882 7.514456 7.902487 24 C 8.301191 6.773178 6.532759 6.569447 6.830688 25 C 7.334533 5.583038 5.284158 5.209677 5.523115 26 C 3.186989 2.502847 1.520204 2.534761 3.001301 27 C 3.558677 3.558898 2.529422 3.631763 3.688049 28 C 4.185990 4.691688 3.804271 4.784155 4.697497 29 C 4.493380 5.048923 4.347064 5.135736 5.137932 30 C 4.198647 4.366754 3.844404 4.425711 4.665961 31 C 3.550107 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596355 7.553061 33 H 1.080664 2.847370 3.527437 4.801007 5.821616 34 H 4.367846 2.664208 1.921353 2.471336 3.047983 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081402 5.685950 5.839992 4.953252 5.697587 37 H 8.536328 6.468915 6.753569 6.299206 7.052295 38 H 10.000316 8.254371 8.482531 8.257729 8.857435 39 H 8.558307 7.242862 6.880264 7.044924 7.164088 40 H 6.801300 5.117921 4.578766 4.582143 4.735606 41 H 3.866228 3.802878 2.723067 3.875150 3.838119 42 H 5.317320 6.094079 5.431388 6.189476 6.109228 43 H 4.861312 5.049463 4.694527 5.099566 5.379331 44 H 2.727157 1.090495 2.193534 2.810509 4.225313 45 H 3.309753 1.091109 2.181672 2.753608 4.188534 46 H 5.989648 4.211117 2.772594 2.166578 1.092407 47 H 6.772781 4.711350 3.507551 2.172200 1.092936 48 H 5.768927 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716914 3.032127 2.500736 3.716767 1.403224 22 C 5.971891 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942896 3.760036 2.451131 2.424764 25 C 4.148632 3.760449 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201495 6.704822 27 C 4.868683 7.214053 6.515481 10.418054 7.307862 28 C 6.128997 8.515351 7.874787 11.750001 8.692424 29 C 6.577151 8.977098 8.523773 12.808451 9.494578 30 C 5.864867 8.202110 7.933818 12.641160 9.044729 31 C 4.514114 6.830389 6.574635 11.406108 7.713062 32 H 6.760683 7.930245 7.035219 8.807466 7.110776 33 H 5.676589 7.563478 7.156862 11.195684 8.010056 34 H 2.411573 4.130463 3.107316 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824472 2.746863 2.727993 4.584371 2.163250 38 H 6.862316 5.077540 4.648186 2.673236 3.408985 39 H 6.175242 5.882382 4.631241 2.673440 3.409785 40 H 3.767089 4.026926 2.681442 4.593205 2.153046 41 H 4.889045 7.109843 6.235672 9.645632 6.838940 42 H 7.644929 10.048612 9.603721 13.823509 10.567167 43 H 6.510230 8.766093 8.639192 13.541787 9.826111 44 H 3.358537 5.079299 4.952741 9.799782 6.063227 45 H 2.559667 3.873053 3.486730 8.044832 4.416086 46 H 2.756277 4.797541 4.168463 8.517325 5.049755 47 H 2.702843 4.532564 4.420773 9.432605 5.596546 48 H 3.435154 5.726781 5.396694 10.188778 6.502492 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967757 8.999352 8.948747 7.848951 6.649163 27 C 8.626414 9.519902 9.267742 8.056527 6.988395 28 C 10.012710 10.904176 10.626538 9.394505 8.353499 29 C 10.779936 11.772544 11.621583 10.443296 9.318882 30 C 10.267466 11.363469 11.376515 10.290893 9.073313 31 C 8.911969 10.034647 10.110561 9.076334 7.823789 32 H 7.870867 8.303512 8.027298 7.276906 6.788520 33 H 9.013809 9.972193 10.032684 9.142579 8.093480 34 H 5.029113 5.919984 5.767524 4.660868 3.470311 35 H 6.798027 8.064151 8.383623 7.524476 6.151317 36 H 2.940064 4.261569 5.278893 5.290528 4.290616 37 H 1.085424 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173517 8.950667 8.566807 7.304547 6.340152 42 H 11.858484 12.838621 12.658134 11.460023 10.359178 43 H 11.003509 12.152394 12.248222 11.207621 9.956461 44 H 7.008766 8.164224 8.485008 7.726922 6.498096 45 H 5.334783 6.432242 6.740326 6.042853 4.862302 46 H 6.414288 7.393184 7.255115 6.088662 4.861366 47 H 6.810865 7.960169 8.092007 7.109730 5.797919 48 H 7.817831 8.910149 8.888494 7.764000 6.487885 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505319 5.409710 6.183888 6.968709 7.043652 33 H 3.030659 3.512071 3.879358 3.860341 3.416330 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762007 4.048220 5.009260 5.062525 4.102166 36 H 7.271774 8.289729 9.586771 10.019101 9.199821 37 H 8.272266 9.072990 10.446409 11.099583 10.462150 38 H 9.974971 10.538950 11.924227 12.763893 12.310528 39 H 8.074742 8.095899 9.377897 10.519140 10.509578 40 H 5.839961 6.066706 7.409622 8.421515 8.264751 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740052 3.978428 4.908927 4.961398 4.031806 45 H 3.453183 4.464927 5.683819 6.108720 5.414064 46 H 3.329986 3.685398 4.785851 5.490956 5.257438 47 H 4.009112 4.748891 5.679453 6.002244 5.433258 48 H 2.665061 3.207687 3.966853 4.283288 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361000 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989125 4.939232 0.000000 35 H 2.822374 7.099864 4.712155 3.477652 0.000000 36 H 7.829594 8.735619 8.487383 5.170398 5.219459 37 H 9.082724 8.330949 9.187303 5.557951 6.815584 38 H 10.966896 9.052512 10.808164 6.942224 8.936791 39 H 9.373922 7.330102 9.424443 4.961405 8.060588 40 H 7.073563 6.440805 7.518545 2.702748 5.604249 41 H 3.371261 5.056075 4.098349 3.176404 4.531535 42 H 3.392062 7.725363 4.622343 6.934255 6.071686 43 H 2.137792 7.847879 3.938388 6.552723 4.573019 44 H 2.798014 5.163448 2.683092 3.642087 2.564055 45 H 4.096692 4.614386 3.792527 2.553047 3.056115 46 H 4.259934 7.311401 6.160074 2.614717 3.063811 47 H 4.433112 8.530625 6.745530 3.861261 2.517165 48 H 3.079325 7.764582 5.621797 3.716569 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726921 2.462430 0.000000 39 H 6.304290 4.964000 4.308053 0.000000 40 H 4.757453 4.302352 4.962821 2.477660 0.000000 41 H 8.185043 8.731390 9.990723 7.242121 5.376625 42 H 11.087235 12.184104 13.834460 11.493615 9.442176 43 H 9.715361 11.115015 13.068767 11.478058 9.187948 44 H 5.965132 7.011286 8.965120 8.253664 6.074908 45 H 4.771746 5.428786 7.244238 6.627710 4.575786 46 H 5.813794 6.860503 8.424264 6.308065 3.967224 47 H 5.432615 7.011648 8.900191 7.514952 5.116651 48 H 6.732037 8.111480 9.907128 8.017530 5.634203 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958046 4.510629 0.000000 45 H 4.539421 7.164355 6.068055 1.773115 0.000000 46 H 3.523767 6.454825 6.092445 4.758596 4.400916 47 H 4.916920 6.925442 6.014078 4.910573 4.845286 48 H 3.563209 5.188126 4.585723 4.419877 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431247968 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887161728 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000007 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2026. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1358 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2026. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2390 71. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000307 -0.000002994 -0.000001858 2 9 -0.000000565 -0.000001603 -0.000000991 3 9 0.000002113 0.000002582 0.000001288 4 8 0.000000613 0.000000854 0.000000380 5 7 -0.000002025 0.000000576 0.000000864 6 7 -0.000002374 0.000001517 0.000001169 7 7 -0.000002688 0.000002219 0.000001795 8 7 0.000000378 -0.000000921 -0.000000615 9 7 0.000000175 0.000002036 0.000001302 10 6 -0.000002730 0.000002288 0.000001979 11 6 -0.000002524 0.000001033 0.000001194 12 6 -0.000001329 -0.000000318 0.000000011 13 6 0.000000079 -0.000000157 -0.000000130 14 6 0.000000746 -0.000001280 -0.000000990 15 6 0.000002275 -0.000001198 -0.000001124 16 6 0.000000457 -0.000001700 -0.000001029 17 6 -0.000000334 -0.000002567 -0.000001562 18 6 0.000000075 -0.000001315 -0.000000943 19 6 0.000000027 0.000001530 0.000000815 20 6 0.000000030 -0.000000627 -0.000000448 21 6 -0.000000694 -0.000001034 -0.000000517 22 6 -0.000000626 -0.000000355 -0.000000100 23 6 0.000000171 0.000000716 0.000000498 24 6 0.000000808 0.000001138 0.000000644 25 6 0.000000785 0.000000450 0.000000139 26 6 0.000000542 0.000000137 0.000000031 27 6 0.000001158 0.000001213 0.000000601 28 6 0.000001443 0.000001566 0.000000707 29 6 0.000001107 0.000000797 0.000000345 30 6 0.000000435 -0.000000272 -0.000000226 31 6 0.000000188 -0.000000544 -0.000000458 32 1 -0.000002990 0.000003078 0.000002442 33 1 -0.000002323 0.000000693 0.000000783 34 1 0.000000579 0.000000445 0.000000191 35 1 0.000000344 -0.000002027 -0.000001316 36 1 -0.000000706 -0.000003114 -0.000001866 37 1 -0.000001294 -0.000001855 -0.000000950 38 1 -0.000001228 -0.000000623 -0.000000193 39 1 0.000001390 0.000001995 0.000001017 40 1 0.000001346 0.000000740 0.000000254 41 1 0.000001463 0.000001811 0.000000920 42 1 0.000001355 0.000001080 0.000000465 43 1 0.000000145 -0.000000875 -0.000000572 44 1 -0.000001844 -0.000001079 -0.000000313 45 1 -0.000001704 -0.000000623 -0.000000139 46 1 0.000002723 -0.000000454 -0.000000740 47 1 0.000002735 -0.000001961 -0.000001696 48 1 0.000002598 -0.000000998 -0.000001062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003114 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 0.000000188 RMS 0.000000038 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= -2.68D-11 DEPred=-4.85D-12 R= 5.54D+00 Trust test= 5.54D+00 RLast= 4.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-2.20222627D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278080D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 -0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89459 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 -0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 -0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 -0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00000 -0.00000 2.59040 D16 0.54157 -0.00000 0.00000 -0.00000 -0.00000 0.54157 D17 1.48100 0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65841 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70724 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94594 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06660 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86784 0.00000 0.00000 0.00000 0.00000 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 -0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00002 0.00002 2.85479 D74 -0.28467 0.00000 0.00000 0.00002 0.00002 -0.28466 D75 -0.29985 0.00000 0.00000 0.00002 0.00002 -0.29983 D76 2.84389 0.00000 0.00000 0.00002 0.00002 2.84391 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 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 0.000015 0.000004 NO Predicted change in Energy=-5.217879D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995286 7.984990 6.707000 2 9 0 -2.013256 10.796959 2.824107 3 9 0 2.465000 9.474905 0.055336 4 8 0 1.049348 8.394185 4.508633 5 7 0 1.082633 11.161256 5.094714 6 7 0 2.109830 10.877145 5.921980 7 7 0 2.698301 12.493212 4.451688 8 7 0 -0.529510 7.361456 6.476907 9 7 0 3.814724 4.262544 11.911971 10 6 0 3.050887 11.702715 5.498306 11 6 0 1.451413 12.117200 4.223883 12 6 0 -0.144336 10.404385 5.144986 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387561 8.322387 4.373127 15 6 0 -1.376798 7.100108 3.447923 16 6 0 -1.519751 7.874608 5.800607 17 6 0 -2.201348 7.297032 8.062448 18 6 0 -0.888214 7.035640 7.764944 19 6 0 3.015740 4.734969 11.210634 20 6 0 0.111599 6.450097 8.664308 21 6 0 -0.089923 6.416673 10.052584 22 6 0 0.857131 5.851876 10.892020 23 6 0 2.034205 5.314807 10.349166 24 6 0 2.251430 5.349833 8.964345 25 6 0 1.294782 5.913946 8.134134 26 6 0 0.063572 9.644276 2.769432 27 6 0 1.204418 9.322825 2.034223 28 6 0 1.351655 9.799482 0.739530 29 6 0 0.395580 10.598719 0.128777 30 6 0 -0.747998 10.925733 0.851695 31 6 0 -0.893005 10.448037 2.145214 32 1 0 4.024832 11.739393 5.967471 33 1 0 0.788545 12.504019 3.463086 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957268 4.125859 36 1 0 -2.739493 7.104872 8.980148 37 1 0 -0.985607 6.851350 10.484963 38 1 0 0.697365 5.831376 11.965102 39 1 0 3.163190 4.933176 8.548632 40 1 0 1.454077 5.936149 7.061430 41 1 0 1.973101 8.705230 2.482054 42 1 0 0.544971 10.954413 -0.884950 43 1 0 -1.528244 11.547350 0.425291 44 1 0 -0.975341 11.056836 4.874954 45 1 0 -0.275452 10.079372 6.178278 46 1 0 -0.498782 6.482917 3.651680 47 1 0 -2.274109 6.495439 3.601928 48 1 0 -1.346565 7.413058 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893711 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621614 4.241521 4.796236 0.000000 5 N 5.414569 3.856539 5.490905 2.828653 0.000000 6 N 5.919715 5.157818 6.042345 3.047501 1.349156 7 N 7.604435 5.265459 5.337838 4.418632 2.190427 8 N 2.553779 5.229448 7.393938 2.726430 4.352924 9 N 9.344761 12.619556 13.021914 8.917801 10.076286 10 C 7.199904 5.798040 5.910357 3.991488 2.080886 11 C 6.558518 3.963122 5.038439 3.755473 1.344683 12 C 4.052317 3.005571 5.794576 2.422959 1.442509 13 C 4.016608 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744876 3.802753 5.648780 2.947190 5.025300 16 C 1.735205 4.200385 7.172679 2.922230 4.251204 17 C 1.714895 6.302784 9.520072 4.939673 5.875730 18 C 2.541705 6.310714 8.753977 4.025339 5.294816 19 C 8.183996 11.505319 12.133053 7.885010 9.079568 20 C 3.979910 7.584073 9.423500 4.682786 5.989986 21 C 4.700392 8.668159 10.762220 5.995321 6.961784 22 C 6.075004 9.888588 11.538860 6.873711 7.864421 23 C 6.759514 10.151967 11.111027 6.675652 7.918063 24 C 6.290286 9.249933 9.819994 5.528693 7.079038 25 C 4.972989 7.936203 8.905999 4.399554 6.067730 26 C 5.254929 2.375896 3.627928 2.357817 2.957473 27 C 6.423563 3.626350 2.351210 2.647475 3.572291 28 C 7.602563 4.082040 1.346480 4.033905 4.571042 29 C 7.848731 3.620304 2.356024 4.946770 5.044702 30 C 6.926967 2.346885 3.614200 4.797122 4.627081 31 C 5.594290 1.355584 4.073177 3.684670 3.620963 32 H 7.995280 6.872221 6.520300 4.708728 3.122896 33 H 6.727702 3.342519 4.857859 4.248755 2.133473 34 H 4.076002 4.769019 5.747059 0.978935 3.238995 35 H 2.859139 2.265272 6.244622 3.361279 4.105008 36 H 2.450967 7.214968 10.599814 6.001007 6.794078 37 H 4.426845 8.678283 11.294549 6.499069 7.204699 38 H 6.776530 10.749989 12.579442 7.892452 8.703924 39 H 7.115617 9.692767 9.656648 5.724378 7.419383 40 H 4.911232 7.321528 7.913919 3.566864 5.595327 41 H 6.561539 4.514795 2.592937 2.248799 3.694725 42 H 8.887553 4.508484 2.599922 5.991653 6.007349 43 H 7.369022 2.559813 4.514188 5.767159 5.363698 44 H 4.107653 2.313174 6.129207 3.365007 2.072307 45 H 3.473252 3.845173 6.735420 2.717106 2.046700 46 H 4.221816 4.646447 5.538022 2.604616 5.144907 47 H 3.518569 4.379056 6.626816 3.933538 5.938516 48 H 4.646174 3.474806 4.927619 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431042 6.391807 0.000000 9 N 9.085131 11.164502 7.616794 0.000000 10 C 1.321610 1.358164 5.711692 9.852649 0.000000 11 C 2.203357 1.322124 5.622924 11.242222 2.086688 12 C 2.430738 3.595059 3.343919 9.959340 3.466979 13 C 3.268104 4.342750 2.936113 9.932266 4.233654 14 C 4.599727 5.839197 2.466887 10.018996 5.691438 15 C 5.704695 6.833706 3.156096 10.326848 6.707641 16 C 4.712093 6.398675 1.304333 8.879888 5.969632 17 C 5.998756 8.002777 2.305024 7.760159 7.319210 18 C 5.209794 7.322967 1.376178 6.856057 6.514273 19 C 8.155787 10.294389 6.471121 1.163372 9.010073 20 C 5.577818 7.807460 2.454857 5.389419 6.800954 21 C 6.465030 8.721728 3.724422 4.831549 7.651690 22 C 7.178013 9.432662 4.867733 3.509079 8.254515 23 C 7.109522 9.314009 5.075017 2.592271 8.085162 24 C 6.310881 8.461184 4.238821 3.509214 7.280911 25 C 5.494659 7.669225 2.858274 4.832110 6.598586 26 C 3.955464 4.229446 4.394130 11.252564 4.539600 27 C 4.283729 4.257602 5.156638 11.401318 4.590554 28 C 5.347334 4.780142 6.511547 12.710147 5.399596 29 C 6.047924 5.251590 7.185710 13.808741 6.091084 30 C 5.820423 5.224358 6.662943 13.694751 6.051959 31 C 4.844080 4.732869 5.331292 12.482491 5.326511 32 H 2.100660 2.150703 6.337814 9.554292 1.081679 33 H 3.230893 2.150493 6.104616 12.184553 3.146808 34 H 3.245664 4.995452 1.870688 8.083820 4.361169 35 H 5.084543 6.084251 3.317759 10.924785 6.118691 36 H 6.862825 8.894423 3.349041 7.722188 8.172630 37 H 6.827120 9.044456 4.066048 5.637504 8.043368 38 H 7.998385 10.238905 5.828092 3.490270 9.046056 39 H 6.583285 8.611342 4.881047 3.490887 7.425884 40 H 5.112905 7.166165 2.511530 5.648129 6.184370 41 H 4.070504 4.330610 4.901800 10.585480 4.386834 42 H 6.984916 5.956882 8.262009 14.806539 6.898227 43 H 6.625583 5.913562 7.425715 14.613676 6.835793 44 H 3.262949 3.967112 4.052266 10.891591 4.125074 45 H 2.528182 4.201303 2.746050 9.134564 3.763261 46 H 5.591812 6.854560 2.958831 9.579604 6.576965 47 H 6.618226 7.837106 3.472623 10.541182 7.685542 48 H 6.028582 6.809859 4.157304 11.270449 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325130 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811377 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953197 2.505704 1.501892 2.481009 17 C 7.163188 4.732708 4.781185 3.914677 4.691748 18 C 6.620817 4.331972 4.226438 3.661897 4.345059 19 C 10.283927 8.883718 8.850378 8.888765 9.227565 20 C 7.323151 5.299767 5.225424 4.916014 5.463379 21 C 8.297317 6.323711 6.461979 6.129587 6.763481 22 C 9.169051 7.399775 7.522655 7.323799 7.871664 23 C 9.172311 7.598245 7.554881 7.514457 7.902493 24 C 8.301161 6.773160 6.532751 6.569446 6.830697 25 C 7.334505 5.583020 5.284148 5.209677 5.523124 26 C 3.186987 2.502848 1.520204 2.534761 3.001301 27 C 3.558672 3.558898 2.529422 3.631763 3.688047 28 C 4.185987 4.691689 3.804271 4.784155 4.697495 29 C 4.493380 5.048924 4.347065 5.135737 5.137931 30 C 4.198649 4.366756 3.844404 4.425713 4.665961 31 C 3.550108 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596352 7.553058 33 H 1.080664 2.847370 3.527434 4.801006 5.821614 34 H 4.367838 2.664206 1.921353 2.471337 3.047986 35 H 4.861885 2.744815 2.170122 1.093028 2.158158 36 H 8.081409 5.685955 5.839994 4.953252 5.697584 37 H 8.536355 6.468937 6.753584 6.299211 7.052293 38 H 10.000332 8.254384 8.482541 8.257732 8.857436 39 H 8.558261 7.242835 6.880250 7.044922 7.164099 40 H 6.801255 5.117891 4.578748 4.582140 4.735619 41 H 3.866222 3.802878 2.723067 3.875149 3.838118 42 H 5.317320 6.094080 5.431388 6.189477 6.109227 43 H 4.861316 5.049465 4.694528 5.099568 5.379331 44 H 2.727160 1.090495 2.193534 2.810511 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989643 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768925 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217349 5.715419 10.201494 6.704823 27 C 4.868683 7.214054 6.515481 10.418053 7.307862 28 C 6.128997 8.515351 7.874787 11.750000 8.692423 29 C 6.577152 8.977100 8.523774 12.808449 9.494578 30 C 5.864869 8.202113 7.933820 12.641159 9.044730 31 C 4.514116 6.830392 6.574637 11.406107 7.713063 32 H 6.760680 7.930247 7.035213 8.807439 7.110765 33 H 5.676590 7.563485 7.156862 11.195670 8.010052 34 H 2.411574 4.130465 3.107318 7.020440 3.705660 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611673 2.942314 37 H 4.824475 2.746859 2.727994 4.584370 2.163250 38 H 6.862318 5.077538 4.648186 2.673236 3.408985 39 H 6.175241 5.882385 4.631241 2.673440 3.409786 40 H 3.767088 4.026931 2.681443 4.593204 2.153046 41 H 4.889043 7.109842 6.235671 9.645631 6.838939 42 H 7.644930 10.048614 9.603722 13.823507 10.567167 43 H 6.510232 8.766096 8.639195 13.541786 9.826112 44 H 3.358540 5.079305 4.952742 9.799775 6.063225 45 H 2.559667 3.873059 3.486731 8.044824 4.416083 46 H 2.756278 4.797540 4.168465 8.517334 5.049761 47 H 2.702841 4.532558 4.420772 9.432612 5.596548 48 H 3.435153 5.726779 5.396695 10.188785 6.502495 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967765 8.999358 8.948746 7.848943 6.649155 27 C 8.626421 9.519908 9.267741 8.056519 6.988385 28 C 10.012717 10.904182 10.626537 9.394496 8.353490 29 C 10.779943 11.772551 11.621582 10.443288 9.318874 30 C 10.267474 11.363475 11.376515 10.290885 9.073305 31 C 8.911977 10.034654 10.110561 9.076327 7.823782 32 H 7.870877 8.303515 8.027275 7.276860 6.788478 33 H 9.013821 9.972199 10.032673 9.142552 8.093456 34 H 5.029121 5.919990 5.767524 4.660860 3.470302 35 H 6.798029 8.064152 8.383623 7.524474 6.151315 36 H 2.940061 4.261567 5.278895 5.290532 4.290621 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413705 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173524 8.950673 8.566806 7.304537 6.340142 42 H 11.858492 12.838627 12.658133 11.460015 10.359170 43 H 11.003517 12.152401 12.248222 11.207614 9.956455 44 H 7.008775 8.164229 8.485002 7.726905 6.498080 45 H 5.334794 6.432248 6.740318 6.042834 4.862281 46 H 6.414290 7.393188 7.255124 6.088675 4.861378 47 H 6.810861 7.960167 8.092013 7.109742 5.797931 48 H 7.817833 8.910152 8.888501 7.764009 6.487894 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505319 5.409710 6.183890 6.968712 7.043657 33 H 3.030655 3.512064 3.879352 3.860338 3.416330 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062527 4.102169 36 H 7.271776 8.289729 9.586771 10.019103 9.199824 37 H 8.272281 9.073004 10.446422 11.099597 10.462165 38 H 9.974981 10.538960 11.924237 12.763904 12.310538 39 H 8.074729 8.095883 9.377882 10.519126 10.509565 40 H 5.839944 6.066688 7.409605 8.421500 8.264737 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978429 4.908929 4.961401 4.031809 45 H 3.453184 4.464927 5.683819 6.108722 5.414066 46 H 3.329984 3.685395 4.785847 5.490953 5.257436 47 H 4.009112 4.748891 5.679453 6.002244 5.433259 48 H 2.665062 3.207687 3.966853 4.283288 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361003 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989116 4.939224 0.000000 35 H 2.822377 7.099864 4.712157 3.477652 0.000000 36 H 7.829597 8.735622 8.487391 5.170401 5.219458 37 H 9.082739 8.330978 9.187330 5.557965 6.815589 38 H 10.966907 9.052529 10.808180 6.942234 8.936793 39 H 9.373909 7.330035 9.424403 4.961391 8.060585 40 H 7.073550 6.440743 7.518505 2.702726 5.604246 41 H 3.371261 5.056073 4.098340 3.176402 4.531535 42 H 3.392062 7.725367 4.622340 6.934254 6.071688 43 H 2.137792 7.847884 3.938391 6.552724 4.573022 44 H 2.798017 5.163449 2.683096 3.642086 2.564057 45 H 4.096693 4.614385 3.792529 2.553044 3.056115 46 H 4.259932 7.311396 6.160068 2.614721 3.063811 47 H 4.433114 8.530621 6.745529 3.861263 2.517166 48 H 3.079325 7.764581 5.621795 3.716573 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324835 0.000000 38 H 4.726917 2.462429 0.000000 39 H 6.304295 4.963999 4.308053 0.000000 40 H 4.757459 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731402 9.990733 7.242104 5.376605 42 H 11.087237 12.184118 13.834471 11.493600 9.442161 43 H 9.715365 11.115029 13.068777 11.478045 9.187935 44 H 5.965138 7.011307 8.965131 8.253640 6.074882 45 H 4.771752 5.428810 7.244251 6.627682 4.575753 46 H 5.813792 6.860503 8.424266 6.308080 3.967242 47 H 5.432608 7.011639 8.900186 7.514969 5.116671 48 H 6.732033 8.111480 9.907130 8.017541 5.634214 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510633 0.000000 45 H 4.539420 7.164356 6.068057 1.773115 0.000000 46 H 3.523764 6.454821 6.092443 4.758597 4.400916 47 H 4.916919 6.925442 6.014079 4.910574 4.845285 48 H 3.563210 5.188125 4.585722 4.419878 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432620733 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888534501 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000006 -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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3593 3346. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2769 368. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000123 -0.000003050 -0.000001896 2 9 -0.000000499 -0.000001645 -0.000000884 3 9 0.000002086 0.000002598 0.000001297 4 8 0.000000617 0.000000645 0.000000335 5 7 -0.000002035 0.000000695 0.000000757 6 7 -0.000002223 0.000001416 0.000001341 7 7 -0.000002913 0.000002110 0.000001931 8 7 0.000000501 -0.000000851 -0.000000625 9 7 0.000000109 0.000002075 0.000001232 10 6 -0.000002724 0.000002359 0.000001840 11 6 -0.000002314 0.000001229 0.000001061 12 6 -0.000001516 -0.000000388 0.000000030 13 6 0.000000208 -0.000000204 -0.000000128 14 6 0.000000749 -0.000001361 -0.000000932 15 6 0.000002333 -0.000001141 -0.000001128 16 6 0.000000307 -0.000001552 -0.000001154 17 6 -0.000000420 -0.000002497 -0.000001501 18 6 -0.000000017 -0.000001405 -0.000000877 19 6 0.000000285 0.000001371 0.000001058 20 6 0.000000054 -0.000000682 -0.000000347 21 6 -0.000000702 -0.000000974 -0.000000546 22 6 -0.000000709 -0.000000291 -0.000000081 23 6 0.000000014 0.000000794 0.000000415 24 6 0.000000826 0.000001136 0.000000484 25 6 0.000000776 0.000000420 0.000000132 26 6 0.000000429 0.000000177 0.000000025 27 6 0.000001190 0.000001251 0.000000551 28 6 0.000001506 0.000001510 0.000000734 29 6 0.000001093 0.000000828 0.000000330 30 6 0.000000456 -0.000000264 -0.000000276 31 6 0.000000156 -0.000000615 -0.000000352 32 1 -0.000003051 0.000003076 0.000002455 33 1 -0.000002327 0.000000652 0.000000813 34 1 0.000000532 0.000000459 0.000000211 35 1 0.000000354 -0.000001993 -0.000001345 36 1 -0.000000665 -0.000003136 -0.000001863 37 1 -0.000001274 -0.000001818 -0.000000958 38 1 -0.000001205 -0.000000603 -0.000000168 39 1 0.000001399 0.000001939 0.000001017 40 1 0.000001329 0.000000712 0.000000223 41 1 0.000001451 0.000001828 0.000000907 42 1 0.000001355 0.000001083 0.000000456 43 1 0.000000139 -0.000000873 -0.000000579 44 1 -0.000001848 -0.000000991 -0.000000396 45 1 -0.000001736 -0.000000610 -0.000000083 46 1 0.000002714 -0.000000457 -0.000000742 47 1 0.000002731 -0.000001961 -0.000001701 48 1 0.000002602 -0.000000999 -0.000001072 ------------------------------------------------------------------- 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 0.000000186 RMS 0.000000043 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= 6.64D-11 DEPred=-5.22D-12 R=-1.27D+01 Trust test=-1.27D+01 RLast= 4.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-3.71092718D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278072D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 -0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09594 -0.00000 0.00000 -0.00001 -0.00001 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59041 D16 0.54157 0.00000 0.00000 0.00000 0.00000 0.54158 D17 1.48099 0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94594 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06660 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11688 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00608 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07742 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00003 -0.00003 2.85476 D74 -0.28466 -0.00000 0.00000 -0.00003 -0.00003 -0.28468 D75 -0.29983 -0.00000 0.00000 -0.00003 -0.00003 -0.29986 D76 2.84391 -0.00000 0.00000 -0.00003 -0.00003 2.84388 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 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 0.000022 0.000004 NO Predicted change in Energy=-1.108774D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995281 7.984997 6.707001 2 9 0 -2.013257 10.796950 2.824104 3 9 0 2.465011 9.474916 0.055343 4 8 0 1.049351 8.394187 4.508637 5 7 0 1.082624 11.161262 5.094713 6 7 0 2.109823 10.877157 5.921979 7 7 0 2.698282 12.493234 4.451694 8 7 0 -0.529508 7.361452 6.476905 9 7 0 3.814718 4.262523 11.911965 10 6 0 3.050873 11.702735 5.498309 11 6 0 1.451396 12.117213 4.223887 12 6 0 -0.144341 10.404385 5.144985 13 6 0 -0.083827 9.167761 4.205479 14 6 0 -1.387557 8.322382 4.373125 15 6 0 -1.376788 7.100102 3.447924 16 6 0 -1.519748 7.874607 5.800606 17 6 0 -2.201343 7.297041 8.062451 18 6 0 -0.888211 7.035642 7.764945 19 6 0 3.015735 4.734952 11.210629 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089904 6.416706 10.052586 22 6 0 0.857148 5.851904 10.892021 23 6 0 2.034202 5.314796 10.349162 24 6 0 2.251410 5.349788 8.964338 25 6 0 1.294764 5.913906 8.134128 26 6 0 0.063576 9.644275 2.769433 27 6 0 1.204425 9.322829 2.034227 28 6 0 1.351662 9.799487 0.739534 29 6 0 0.395585 10.598720 0.128778 30 6 0 -0.747996 10.925728 0.851695 31 6 0 -0.893003 10.448031 2.145213 32 1 0 4.024818 11.739420 5.967474 33 1 0 0.788526 12.504029 3.463091 34 1 0 0.848974 7.941035 5.352921 35 1 0 -2.242247 8.957261 4.125854 36 1 0 -2.739486 7.104884 8.980152 37 1 0 -0.985572 6.851414 10.484968 38 1 0 0.697397 5.831430 11.965106 39 1 0 3.163154 4.933100 8.548621 40 1 0 1.454044 5.936085 7.061421 41 1 0 1.973110 8.705238 2.482059 42 1 0 0.544977 10.954414 -0.884948 43 1 0 -1.528244 11.547342 0.425288 44 1 0 -0.975348 11.056832 4.874948 45 1 0 -0.275459 10.079374 6.178277 46 1 0 -0.498772 6.482913 3.651685 47 1 0 -2.274098 6.495431 3.601926 48 1 0 -1.346551 7.413051 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893703 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621611 4.241520 4.796238 0.000000 5 N 5.414558 3.856536 5.490903 2.828657 0.000000 6 N 5.919707 5.157814 6.042339 3.047503 1.349156 7 N 7.604424 5.265456 5.337843 4.418643 2.190427 8 N 2.553779 5.229447 7.393939 2.726430 4.352928 9 N 9.344760 12.619558 13.021914 8.917800 10.076302 10 C 7.199895 5.798037 5.910355 3.991495 2.080886 11 C 6.558506 3.963119 5.038443 3.755483 1.344683 12 C 4.052307 3.005568 5.794574 2.422961 1.442510 13 C 4.016604 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900327 2.441730 3.831674 15 C 3.744883 3.802752 5.648784 2.947188 5.025300 16 C 1.735204 4.200381 7.172680 2.922229 4.251204 17 C 1.714895 6.302778 9.520072 4.939670 5.875722 18 C 2.541704 6.310710 8.753977 4.025336 5.294816 19 C 8.183995 11.505320 12.133053 7.885009 9.079583 20 C 3.979910 7.584071 9.423500 4.682784 5.989991 21 C 4.700392 8.668147 10.762208 5.995307 6.961763 22 C 6.075005 9.888578 11.538849 6.873699 7.864408 23 C 6.759512 10.151967 11.111027 6.675651 7.918075 24 C 6.290283 9.249942 9.820005 5.528705 7.079075 25 C 4.972986 7.936212 8.906011 4.399569 6.067767 26 C 5.254926 2.375896 3.627928 2.357818 2.957472 27 C 6.423561 3.626350 2.351210 2.647476 3.572289 28 C 7.602562 4.082040 1.346480 4.033906 4.571039 29 C 7.848728 3.620304 2.356024 4.946771 5.044699 30 C 6.926962 2.346885 3.614200 4.797123 4.627078 31 C 5.594285 1.355584 4.073177 3.684670 3.620960 32 H 7.995272 6.872217 6.520297 4.708735 3.122896 33 H 6.727689 3.342516 4.857867 4.248764 2.133473 34 H 4.075998 4.769018 5.747061 0.978935 3.239001 35 H 2.859139 2.265269 6.244622 3.361279 4.105007 36 H 2.450968 7.214962 10.599814 6.001003 6.794069 37 H 4.426847 8.678261 11.294528 6.499045 7.204656 38 H 6.776532 10.749974 12.579424 7.892435 8.703897 39 H 7.115614 9.692784 9.656670 5.724400 7.419440 40 H 4.911227 7.321546 7.913944 3.566896 5.595389 41 H 6.561539 4.514795 2.592937 2.248800 3.694724 42 H 8.887551 4.508484 2.599922 5.991654 6.007346 43 H 7.369017 2.559814 4.514188 5.767159 5.363694 44 H 4.107641 2.313170 6.129203 3.365008 2.072306 45 H 3.473240 3.845170 6.735419 2.717108 2.046701 46 H 4.221821 4.646447 5.538029 2.604615 5.144910 47 H 3.518580 4.379053 6.626819 3.933537 5.938517 48 H 4.646180 3.474806 4.927620 3.338423 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431049 6.391815 0.000000 9 N 9.085152 11.164528 7.616793 0.000000 10 C 1.321610 1.358164 5.711701 9.852675 0.000000 11 C 2.203357 1.322123 5.622930 11.242242 2.086688 12 C 2.430738 3.595059 3.343921 9.959350 3.466979 13 C 3.268104 4.342755 2.936114 9.932268 4.233656 14 C 4.599728 5.839200 2.466886 10.018994 5.691440 15 C 5.704695 6.833711 3.156092 10.326838 6.707644 16 C 4.712094 6.398676 1.304333 8.879887 5.969634 17 C 5.998750 8.002769 2.305024 7.760158 7.319204 18 C 5.209795 7.322969 1.376178 6.856056 6.514276 19 C 8.155807 10.294413 6.471120 1.163372 9.010097 20 C 5.577825 7.807468 2.454856 5.389419 6.800963 21 C 6.465009 8.721707 3.724418 4.831549 7.651669 22 C 7.178000 9.432648 4.867730 3.509080 8.254502 23 C 7.109538 9.314028 5.075015 2.592271 8.085183 24 C 6.310927 8.461234 4.238823 3.509214 7.280965 25 C 5.494705 7.669272 2.858276 4.832110 6.598637 26 C 3.955461 4.229450 4.394130 11.252565 4.539600 27 C 4.283724 4.257607 5.156638 11.401318 4.590554 28 C 5.347328 4.780145 6.511547 12.710147 5.399594 29 C 6.047918 5.251590 7.185709 13.808742 6.091080 30 C 5.820418 5.224356 6.662942 13.694752 6.051955 31 C 4.844077 4.732868 5.331291 12.482492 5.326509 32 H 2.100660 2.150703 6.337823 9.554324 1.081679 33 H 3.230893 2.150493 6.104620 12.184570 3.146808 34 H 3.245671 4.995464 1.870687 8.083820 4.361180 35 H 5.084544 6.084251 3.317759 10.924785 6.118692 36 H 6.862818 8.894412 3.349041 7.722185 8.172621 37 H 6.827074 9.044407 4.066042 5.637505 8.043319 38 H 7.998356 10.238874 5.828088 3.490270 9.046024 39 H 6.583355 8.611419 4.881050 3.490887 7.425966 40 H 5.112980 7.166241 2.511535 5.648130 6.184452 41 H 4.070500 4.330618 4.901801 10.585479 4.386836 42 H 6.984910 5.956881 8.262009 14.806539 6.898222 43 H 6.625578 5.913558 7.425714 14.613678 6.835788 44 H 3.262949 3.967109 4.052268 10.891602 4.125073 45 H 2.528184 4.201303 2.746055 9.134576 3.763262 46 H 5.591813 6.854569 2.958825 9.579590 6.576971 47 H 6.618227 7.837111 3.472621 10.541172 7.685545 48 H 6.028579 6.809863 4.157300 11.270438 6.879825 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325134 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953195 2.505703 1.501892 2.481009 17 C 7.163179 4.732700 4.781182 3.914677 4.691752 18 C 6.620817 4.331970 4.226436 3.661897 4.345058 19 C 10.283945 8.883727 8.850379 8.888763 9.227556 20 C 7.323156 5.299769 5.225424 4.916013 5.463375 21 C 8.297297 6.323694 6.461966 6.129583 6.763481 22 C 9.169037 7.399763 7.522645 7.323795 7.871661 23 C 9.172325 7.598252 7.554881 7.514455 7.902485 24 C 8.301202 6.773185 6.532763 6.569447 6.830684 25 C 7.334544 5.583046 5.284162 5.209678 5.523111 26 C 3.186990 2.502847 1.520204 2.534761 3.001301 27 C 3.558678 3.558897 2.529422 3.631764 3.688050 28 C 4.185991 4.691687 3.804271 4.784156 4.697498 29 C 4.493381 5.048922 4.347064 5.135737 5.137933 30 C 4.198648 4.366754 3.844404 4.425712 4.665962 31 C 3.550108 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596355 7.553062 33 H 1.080664 2.847369 3.527438 4.801007 5.821618 34 H 4.367848 2.664209 1.921353 2.471336 3.047983 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081398 5.685947 5.839991 4.953253 5.697589 37 H 8.536310 6.468902 6.753561 6.299203 7.052297 38 H 10.000303 8.254362 8.482525 8.257727 8.857436 39 H 8.558325 7.242874 6.880270 7.044925 7.164083 40 H 6.801320 5.117936 4.578775 4.582144 4.735600 41 H 3.866229 3.802877 2.723067 3.875151 3.838120 42 H 5.317320 6.094078 5.431388 6.189477 6.109229 43 H 4.861312 5.049463 4.694528 5.099566 5.379331 44 H 2.727156 1.090495 2.193534 2.810509 4.225313 45 H 3.309752 1.091109 2.181672 2.753608 4.188534 46 H 5.989650 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590448 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032128 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451131 2.424764 25 C 4.148633 3.760448 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201495 6.704822 27 C 4.868683 7.214053 6.515480 10.418053 7.307861 28 C 6.128997 8.515350 7.874787 11.750000 8.692423 29 C 6.577151 8.977097 8.523772 12.808450 9.494577 30 C 5.864867 8.202109 7.933817 12.641160 9.044729 31 C 4.514114 6.830388 6.574634 11.406108 7.713062 32 H 6.760683 7.930242 7.035217 8.807469 7.110776 33 H 5.676588 7.563475 7.156860 11.195686 8.010056 34 H 2.411572 4.130462 3.107315 7.020439 3.705658 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942312 37 H 4.824471 2.746866 2.727993 4.584371 2.163249 38 H 6.862315 5.077542 4.648186 2.673236 3.408985 39 H 6.175243 5.882381 4.631241 2.673440 3.409785 40 H 3.767090 4.026924 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645630 6.838939 42 H 7.644929 10.048612 9.603721 13.823508 10.567166 43 H 6.510230 8.766092 8.639192 13.541787 9.826111 44 H 3.358537 5.079298 4.952741 9.799785 6.063228 45 H 2.559666 3.873050 3.486730 8.044835 4.416087 46 H 2.756277 4.797542 4.168462 8.517322 5.049754 47 H 2.702844 4.532566 4.420773 9.432603 5.596546 48 H 3.435154 5.726783 5.396694 10.188775 6.502490 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967752 8.999348 8.948746 7.848954 6.649167 27 C 8.626409 9.519897 9.267741 8.056530 6.988398 28 C 10.012705 10.904171 10.626536 9.394507 8.353502 29 C 10.779931 11.772540 11.621582 10.443299 9.318885 30 C 10.267462 11.363465 11.376515 10.290896 9.073316 31 C 8.911965 10.034644 10.110560 9.076337 7.823792 32 H 7.870855 8.303502 8.027300 7.276920 6.788534 33 H 9.013800 9.972185 10.032685 9.142588 8.093490 34 H 5.029108 5.919980 5.767523 4.660871 3.470316 35 H 6.798026 8.064150 8.383623 7.524477 6.151318 36 H 2.940066 4.261570 5.278892 5.290526 4.290613 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159207 1.085231 2.150504 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173512 8.950662 8.566805 7.304549 6.340155 42 H 11.858480 12.838617 12.658133 11.460026 10.359181 43 H 11.003505 12.152391 12.248222 11.207624 9.956464 44 H 7.008760 8.164220 8.485010 7.726929 6.498104 45 H 5.334776 6.432237 6.740328 6.042862 4.862311 46 H 6.414288 7.393183 7.255112 6.088658 4.861361 47 H 6.810868 7.960171 8.092005 7.109725 5.797914 48 H 7.817831 8.910148 8.888492 7.763997 6.487882 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505319 5.409710 6.183887 6.968708 7.043652 33 H 3.030661 3.512072 3.879360 3.860342 3.416331 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062525 4.102167 36 H 7.271774 8.289728 9.586770 10.019101 9.199821 37 H 8.272258 9.072982 10.446400 11.099575 10.462143 38 H 9.974965 10.538943 11.924219 12.763887 12.310522 39 H 8.074749 8.095905 9.377903 10.519146 10.509584 40 H 5.839969 6.066715 7.409630 8.421522 8.264758 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978426 4.908925 4.961397 4.031804 45 H 3.453183 4.464927 5.683818 6.108720 5.414064 46 H 3.329987 3.685400 4.785853 5.490957 5.257439 47 H 4.009112 4.748893 5.679455 6.002245 5.433258 48 H 2.665061 3.207688 3.966854 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.361001 0.000000 33 H 2.965041 4.162949 0.000000 34 H 4.428195 4.989127 4.939233 0.000000 35 H 2.822374 7.099865 4.712155 3.477652 0.000000 36 H 7.829593 8.735614 8.487379 5.170396 5.219459 37 H 9.082717 8.330928 9.187287 5.557943 6.815582 38 H 10.966891 9.052495 10.808152 6.942219 8.936789 39 H 9.373928 7.330128 9.424460 4.961411 8.060590 40 H 7.073570 6.440830 7.518563 2.702759 5.604251 41 H 3.371261 5.056074 4.098350 3.176404 4.531536 42 H 3.392062 7.725362 4.622344 6.934255 6.071687 43 H 2.137792 7.847879 3.938390 6.552723 4.573020 44 H 2.798013 5.163448 2.683090 3.642088 2.564055 45 H 4.096692 4.614387 3.792526 2.553048 3.056115 46 H 4.259934 7.311402 6.160076 2.614717 3.063811 47 H 4.433112 8.530626 6.745531 3.861261 2.517165 48 H 3.079325 7.764582 5.621799 3.716568 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324851 0.000000 38 H 4.726923 2.462430 0.000000 39 H 6.304286 4.964000 4.308053 0.000000 40 H 4.757449 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731381 9.990716 7.242127 5.376634 42 H 11.087235 12.184096 13.834454 11.493620 9.442183 43 H 9.715361 11.115007 13.068761 11.478064 9.187955 44 H 5.965130 7.011274 8.965113 8.253676 6.074921 45 H 4.771742 5.428772 7.244230 6.627723 4.575802 46 H 5.813795 6.860504 8.424264 6.308059 3.967217 47 H 5.432618 7.011654 8.900195 7.514944 5.116642 48 H 6.732039 8.111480 9.907128 8.017525 5.634198 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958044 4.510628 0.000000 45 H 4.539421 7.164354 6.068054 1.773115 0.000000 46 H 3.523770 6.454826 6.092446 4.758596 4.400917 47 H 4.916922 6.925443 6.014078 4.910572 4.845286 48 H 3.563210 5.188127 4.585723 4.419876 4.745973 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431307799 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887221551 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000013 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3325. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2546. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3175 2670. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000300 -0.000002983 -0.000001833 2 9 -0.000000543 -0.000001607 -0.000001002 3 9 0.000002143 0.000002573 0.000001272 4 8 0.000000632 0.000000856 0.000000423 5 7 -0.000002080 0.000000671 0.000000841 6 7 -0.000002295 0.000001438 0.000001260 7 7 -0.000002748 0.000002168 0.000001794 8 7 0.000000378 -0.000000908 -0.000000681 9 7 0.000000176 0.000002034 0.000001306 10 6 -0.000002749 0.000002344 0.000001946 11 6 -0.000002472 0.000001046 0.000001137 12 6 -0.000001333 -0.000000332 -0.000000014 13 6 0.000000018 -0.000000189 -0.000000144 14 6 0.000000785 -0.000001238 -0.000000987 15 6 0.000002251 -0.000001205 -0.000001130 16 6 0.000000442 -0.000001725 -0.000001053 17 6 -0.000000310 -0.000002571 -0.000001599 18 6 0.000000058 -0.000001343 -0.000000809 19 6 0.000000027 0.000001531 0.000000816 20 6 0.000000022 -0.000000604 -0.000000489 21 6 -0.000000673 -0.000001057 -0.000000524 22 6 -0.000000650 -0.000000339 -0.000000104 23 6 0.000000171 0.000000716 0.000000484 24 6 0.000000809 0.000001134 0.000000657 25 6 0.000000769 0.000000472 0.000000154 26 6 0.000000575 0.000000127 -0.000000007 27 6 0.000001146 0.000001206 0.000000619 28 6 0.000001405 0.000001575 0.000000731 29 6 0.000001142 0.000000791 0.000000319 30 6 0.000000412 -0.000000268 -0.000000197 31 6 0.000000160 -0.000000541 -0.000000448 32 1 -0.000002997 0.000003065 0.000002449 33 1 -0.000002310 0.000000695 0.000000809 34 1 0.000000582 0.000000453 0.000000164 35 1 0.000000355 -0.000002027 -0.000001313 36 1 -0.000000720 -0.000003104 -0.000001868 37 1 -0.000001290 -0.000001862 -0.000000941 38 1 -0.000001222 -0.000000623 -0.000000196 39 1 0.000001392 0.000001993 0.000001018 40 1 0.000001356 0.000000731 0.000000251 41 1 0.000001457 0.000001818 0.000000915 42 1 0.000001355 0.000001083 0.000000460 43 1 0.000000140 -0.000000872 -0.000000573 44 1 -0.000001851 -0.000001078 -0.000000288 45 1 -0.000001689 -0.000000634 -0.000000137 46 1 0.000002732 -0.000000453 -0.000000738 47 1 0.000002743 -0.000001957 -0.000001695 48 1 0.000002599 -0.000000999 -0.000001058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003104 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 0.000000037 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= -2.18D-11 DEPred=-1.11D-11 R= 1.97D+00 Trust test= 1.97D+00 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-2.44179089D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278082D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 -0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00000 -0.00000 2.59040 D16 0.54158 -0.00000 0.00000 -0.00000 -0.00000 0.54157 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94594 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11688 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00608 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07742 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00000 0.00000 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32950 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00000 0.00000 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85476 0.00000 0.00000 0.00002 0.00002 2.85478 D74 -0.28468 0.00000 0.00000 0.00002 0.00002 -0.28466 D75 -0.29986 0.00000 0.00000 0.00002 0.00002 -0.29983 D76 2.84388 0.00000 0.00000 0.00002 0.00002 2.84390 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 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 0.000016 0.000004 NO Predicted change in Energy=-6.513256D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995285 7.984992 6.707000 2 9 0 -2.013257 10.796957 2.824106 3 9 0 2.465004 9.474909 0.055339 4 8 0 1.049349 8.394185 4.508634 5 7 0 1.082630 11.161257 5.094714 6 7 0 2.109829 10.877147 5.921979 7 7 0 2.698296 12.493217 4.451689 8 7 0 -0.529510 7.361454 6.476906 9 7 0 3.814723 4.262540 11.911970 10 6 0 3.050883 11.702719 5.498306 11 6 0 1.451408 12.117203 4.223884 12 6 0 -0.144338 10.404385 5.144986 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387561 8.322385 4.373126 15 6 0 -1.376796 7.100107 3.447923 16 6 0 -1.519751 7.874608 5.800606 17 6 0 -2.201347 7.297035 8.062449 18 6 0 -0.888213 7.035640 7.764944 19 6 0 3.015739 4.734965 11.210633 20 6 0 0.111599 6.450096 8.664308 21 6 0 -0.089918 6.416682 10.052584 22 6 0 0.857135 5.851884 10.892020 23 6 0 2.034204 5.314804 10.349165 24 6 0 2.251425 5.349821 8.964343 25 6 0 1.294778 5.913935 8.134132 26 6 0 0.063573 9.644276 2.769433 27 6 0 1.204420 9.322827 2.034225 28 6 0 1.351657 9.799483 0.739532 29 6 0 0.395582 10.598720 0.128777 30 6 0 -0.747997 10.925732 0.851695 31 6 0 -0.893004 10.448035 2.145213 32 1 0 4.024828 11.739399 5.967470 33 1 0 0.788539 12.504021 3.463088 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957266 4.125858 36 1 0 -2.739491 7.104876 8.980149 37 1 0 -0.985598 6.851367 10.484964 38 1 0 0.697374 5.831390 11.965103 39 1 0 3.163181 4.933157 8.548629 40 1 0 1.454068 5.936132 7.061427 41 1 0 1.973104 8.705232 2.482056 42 1 0 0.544974 10.954414 -0.884949 43 1 0 -1.528243 11.547349 0.425290 44 1 0 -0.975344 11.056835 4.874954 45 1 0 -0.275453 10.079371 6.178279 46 1 0 -0.498780 6.482916 3.651681 47 1 0 -2.274106 6.495436 3.601928 48 1 0 -1.346562 7.413056 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893709 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621614 4.241521 4.796236 0.000000 5 N 5.414565 3.856538 5.490904 2.828654 0.000000 6 N 5.919713 5.157817 6.042341 3.047501 1.349156 7 N 7.604431 5.265458 5.337837 4.418634 2.190427 8 N 2.553779 5.229449 7.393939 2.726430 4.352925 9 N 9.344761 12.619557 13.021913 8.917801 10.076290 10 C 7.199902 5.798039 5.910354 3.991489 2.080886 11 C 6.558514 3.963121 5.038439 3.755476 1.344683 12 C 4.052314 3.005571 5.794575 2.422959 1.442509 13 C 4.016607 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744878 3.802753 5.648782 2.947189 5.025300 16 C 1.735205 4.200384 7.172679 2.922229 4.251204 17 C 1.714895 6.302783 9.520072 4.939672 5.875727 18 C 2.541705 6.310714 8.753977 4.025338 5.294816 19 C 8.183996 11.505319 12.133052 7.885009 9.079571 20 C 3.979910 7.584073 9.423500 4.682786 5.989987 21 C 4.700392 8.668157 10.762216 5.995318 6.961778 22 C 6.075004 9.888586 11.538856 6.873708 7.864417 23 C 6.759513 10.151967 11.111026 6.675652 7.918066 24 C 6.290285 9.249936 9.819996 5.528696 7.079047 25 C 4.972988 7.936206 8.906001 4.399558 6.067739 26 C 5.254928 2.375896 3.627928 2.357817 2.957472 27 C 6.423562 3.626350 2.351210 2.647475 3.572289 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848730 3.620304 2.356024 4.946770 5.044701 30 C 6.926966 2.346885 3.614200 4.797122 4.627080 31 C 5.594289 1.355584 4.073177 3.684670 3.620962 32 H 7.995278 6.872220 6.520296 4.708729 3.122896 33 H 6.727698 3.342518 4.857860 4.248757 2.133473 34 H 4.076001 4.769019 5.747059 0.978935 3.238997 35 H 2.859139 2.265272 6.244623 3.361279 4.105007 36 H 2.450967 7.214966 10.599814 6.001006 6.794075 37 H 4.426845 8.678278 11.294544 6.499063 7.204688 38 H 6.776531 10.749986 12.579437 7.892448 8.703916 39 H 7.115616 9.692771 9.656653 5.724383 7.419398 40 H 4.911230 7.321533 7.913925 3.566872 5.595343 41 H 6.561539 4.514795 2.592937 2.248799 3.694724 42 H 8.887553 4.508484 2.599922 5.991653 6.007348 43 H 7.369022 2.559813 4.514188 5.767159 5.363697 44 H 4.107648 2.313174 6.129206 3.365007 2.072307 45 H 3.473248 3.845174 6.735419 2.717106 2.046700 46 H 4.221818 4.646447 5.538024 2.604615 5.144908 47 H 3.518572 4.379055 6.626818 3.933538 5.938516 48 H 4.646176 3.474806 4.927621 3.338425 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431044 6.391809 0.000000 9 N 9.085136 11.164508 7.616794 0.000000 10 C 1.321610 1.358164 5.711695 9.852655 0.000000 11 C 2.203357 1.322124 5.622926 11.242227 2.086688 12 C 2.430738 3.595059 3.343919 9.959342 3.466979 13 C 3.268104 4.342751 2.936113 9.932266 4.233654 14 C 4.599727 5.839198 2.466887 10.018995 5.691438 15 C 5.704694 6.833707 3.156095 10.326845 6.707641 16 C 4.712093 6.398675 1.304333 8.879888 5.969633 17 C 5.998754 8.002774 2.305024 7.760159 7.319208 18 C 5.209794 7.322968 1.376178 6.856057 6.514274 19 C 8.155792 10.294395 6.471121 1.163372 9.010079 20 C 5.577819 7.807462 2.454856 5.389419 6.800957 21 C 6.465025 8.721723 3.724421 4.831549 7.651685 22 C 7.178010 9.432658 4.867732 3.509080 8.254512 23 C 7.109526 9.314013 5.075016 2.592271 8.085167 24 C 6.310893 8.461196 4.238822 3.509214 7.280925 25 C 5.494670 7.669237 2.858274 4.832110 6.598599 26 C 3.955462 4.229446 4.394130 11.252564 4.539599 27 C 4.283726 4.257602 5.156638 11.401317 4.590552 28 C 5.347331 4.780141 6.511547 12.710146 5.399593 29 C 6.047921 5.251588 7.185710 13.808741 6.091081 30 C 5.820421 5.224356 6.662943 13.694751 6.051957 31 C 4.844079 4.732867 5.331292 12.482491 5.326510 32 H 2.100660 2.150703 6.337817 9.554300 1.081679 33 H 3.230893 2.150493 6.104617 12.184556 3.146808 34 H 3.245665 4.995455 1.870688 8.083820 4.361172 35 H 5.084544 6.084251 3.317759 10.924785 6.118691 36 H 6.862823 8.894419 3.349041 7.722187 8.172627 37 H 6.827109 9.044444 4.066047 5.637504 8.043356 38 H 7.998377 10.238897 5.828091 3.490270 9.046048 39 H 6.583302 8.611362 4.881048 3.490887 7.425905 40 H 5.112924 7.166184 2.511531 5.648129 6.184391 41 H 4.070501 4.330610 4.901800 10.585479 4.386833 42 H 6.984913 5.956880 8.262009 14.806538 6.898223 43 H 6.625581 5.913560 7.425715 14.613677 6.835790 44 H 3.262949 3.967112 4.052266 10.891592 4.125074 45 H 2.528182 4.201303 2.746051 9.134566 3.763261 46 H 5.591812 6.854562 2.958829 9.579601 6.576966 47 H 6.618226 7.837107 3.472622 10.541180 7.685542 48 H 6.028581 6.809860 4.157303 11.270447 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325131 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811378 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953197 2.505704 1.501892 2.481009 17 C 7.163185 4.732705 4.781184 3.914677 4.691750 18 C 6.620817 4.331971 4.226437 3.661897 4.345059 19 C 10.283931 8.883720 8.850378 8.888764 9.227563 20 C 7.323152 5.299766 5.225424 4.916013 5.463378 21 C 8.297312 6.323706 6.461975 6.129586 6.763481 22 C 9.169047 7.399771 7.522652 7.323798 7.871663 23 C 9.172314 7.598246 7.554881 7.514456 7.902491 24 C 8.301171 6.773166 6.532754 6.569447 6.830694 25 C 7.334515 5.583026 5.284152 5.209677 5.523121 26 C 3.186987 2.502848 1.520204 2.534762 3.001301 27 C 3.558673 3.558898 2.529422 3.631763 3.688048 28 C 4.185987 4.691688 3.804271 4.784155 4.697497 29 C 4.493379 5.048924 4.347065 5.135737 5.137932 30 C 4.198648 4.366756 3.844404 4.425713 4.665962 31 C 3.550107 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596353 7.553058 33 H 1.080664 2.847370 3.527435 4.801006 5.821615 34 H 4.367841 2.664206 1.921353 2.471337 3.047986 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081405 5.685952 5.839993 4.953252 5.697586 37 H 8.536343 6.468927 6.753578 6.299209 7.052294 38 H 10.000324 8.254378 8.482536 8.257731 8.857436 39 H 8.558277 7.242845 6.880255 7.044923 7.164095 40 H 6.801272 5.117902 4.578755 4.582141 4.735614 41 H 3.866223 3.802877 2.723067 3.875150 3.838119 42 H 5.317319 6.094080 5.431388 6.189477 6.109228 43 H 4.861314 5.049465 4.694528 5.099568 5.379332 44 H 2.727159 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188534 46 H 5.989644 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760450 2.481929 3.717060 1.403020 26 C 3.850539 6.217349 5.715419 10.201494 6.704822 27 C 4.868683 7.214053 6.515480 10.418052 7.307861 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977099 8.523774 12.808449 9.494578 30 C 5.864869 8.202112 7.933819 12.641159 9.044730 31 C 4.514116 6.830391 6.574636 11.406107 7.713063 32 H 6.760681 7.930245 7.035214 8.807447 7.110768 33 H 5.676589 7.563481 7.156861 11.195674 8.010053 34 H 2.411574 4.130464 3.107317 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611673 2.942314 37 H 4.824474 2.746861 2.727994 4.584370 2.163250 38 H 6.862317 5.077539 4.648187 2.673236 3.408985 39 H 6.175242 5.882384 4.631241 2.673440 3.409786 40 H 3.767088 4.026929 2.681443 4.593204 2.153046 41 H 4.889044 7.109842 6.235671 9.645630 6.838939 42 H 7.644930 10.048614 9.603722 13.823507 10.567167 43 H 6.510232 8.766096 8.639194 13.541786 9.826112 44 H 3.358539 5.079302 4.952741 9.799776 6.063224 45 H 2.559667 3.873056 3.486730 8.044826 4.416083 46 H 2.756278 4.797541 4.168465 8.517331 5.049759 47 H 2.702842 4.532561 4.420772 9.432609 5.596547 48 H 3.435153 5.726780 5.396695 10.188783 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967761 8.999356 8.948746 7.848946 6.649158 27 C 8.626418 9.519905 9.267740 8.056521 6.988388 28 C 10.012714 10.904179 10.626536 9.394498 8.353492 29 C 10.779940 11.772548 11.621582 10.443290 9.318877 30 C 10.267471 11.363472 11.376514 10.290888 9.073308 31 C 8.911974 10.034651 10.110560 9.076330 7.823784 32 H 7.870872 8.303512 8.027282 7.276875 6.788492 33 H 9.013815 9.972195 10.032676 9.142561 8.093464 34 H 5.029117 5.919988 5.767524 4.660863 3.470305 35 H 6.798028 8.064152 8.383623 7.524475 6.151316 36 H 2.940062 4.261568 5.278895 5.290531 4.290619 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173520 8.950669 8.566805 7.304540 6.340145 42 H 11.858489 12.838624 12.658133 11.460018 10.359173 43 H 11.003514 12.152398 12.248222 11.207617 9.956457 44 H 7.008770 8.164226 8.485003 7.726911 6.498085 45 H 5.334788 6.432244 6.740320 6.042840 4.862288 46 H 6.414290 7.393187 7.255121 6.088671 4.861374 47 H 6.810863 7.960168 8.092011 7.109738 5.797927 48 H 7.817833 8.910151 8.888499 7.764006 6.487891 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409708 6.183887 6.968709 7.043654 33 H 3.030656 3.512066 3.879353 3.860338 3.416330 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009262 5.062527 4.102169 36 H 7.271775 8.289729 9.586771 10.019102 9.199824 37 H 8.272275 9.072998 10.446416 11.099591 10.462160 38 H 9.974976 10.538955 11.924232 12.763899 12.310534 39 H 8.074734 8.095888 9.377887 10.519131 10.509570 40 H 5.839951 6.066695 7.409611 8.421505 8.264742 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978429 4.908929 4.961401 4.031809 45 H 3.453184 4.464926 5.683818 6.108721 5.414066 46 H 3.329985 3.685396 4.785849 5.490954 5.257437 47 H 4.009112 4.748892 5.679454 6.002245 5.433260 48 H 2.665062 3.207688 3.966854 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989118 4.939227 0.000000 35 H 2.822376 7.099864 4.712156 3.477652 0.000000 36 H 7.829596 8.735620 8.487387 5.170400 5.219458 37 H 9.082734 8.330966 9.187318 5.557960 6.815587 38 H 10.966903 9.052520 10.808172 6.942230 8.936792 39 H 9.373914 7.330058 9.424418 4.961396 8.060586 40 H 7.073555 6.440765 7.518520 2.702734 5.604247 41 H 3.371261 5.056071 4.098343 3.176402 4.531535 42 H 3.392062 7.725363 4.622341 6.934254 6.071689 43 H 2.137792 7.847882 3.938390 6.552724 4.573022 44 H 2.798017 5.163449 2.683095 3.642086 2.564056 45 H 4.096694 4.614386 3.792528 2.553044 3.056115 46 H 4.259933 7.311397 6.160070 2.614720 3.063811 47 H 4.433114 8.530622 6.745529 3.861263 2.517166 48 H 3.079325 7.764581 5.621796 3.716571 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324839 0.000000 38 H 4.726919 2.462429 0.000000 39 H 6.304293 4.963999 4.308053 0.000000 40 H 4.757457 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731396 9.990728 7.242110 5.376612 42 H 11.087237 12.184112 13.834466 11.493605 9.442167 43 H 9.715364 11.115024 13.068773 11.478050 9.187940 44 H 5.965134 7.011297 8.965125 8.253648 6.074891 45 H 4.771748 5.428799 7.244244 6.627691 4.575765 46 H 5.813793 6.860504 8.424266 6.308075 3.967236 47 H 5.432611 7.011643 8.900189 7.514963 5.116663 48 H 6.732035 8.111480 9.907130 8.017537 5.634210 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958048 4.510633 0.000000 45 H 4.539420 7.164355 6.068057 1.773115 0.000000 46 H 3.523765 6.454822 6.092444 4.758597 4.400916 47 H 4.916920 6.925443 6.014080 4.910574 4.845285 48 H 3.563211 5.188126 4.585722 4.419878 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432715140 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888628870 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000009 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2254 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2768 367. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000097 -0.000003050 -0.000001900 2 9 -0.000000472 -0.000001651 -0.000000897 3 9 0.000002095 0.000002593 0.000001291 4 8 0.000000640 0.000000635 0.000000341 5 7 -0.000002102 0.000000789 0.000000677 6 7 -0.000002132 0.000001383 0.000001435 7 7 -0.000003006 0.000002086 0.000001908 8 7 0.000000520 -0.000000836 -0.000000673 9 7 0.000000162 0.000002042 0.000001279 10 6 -0.000002724 0.000002355 0.000001832 11 6 -0.000002236 0.000001252 0.000001038 12 6 -0.000001555 -0.000000422 0.000000009 13 6 0.000000187 -0.000000199 -0.000000129 14 6 0.000000762 -0.000001363 -0.000000914 15 6 0.000002331 -0.000001151 -0.000001129 16 6 0.000000259 -0.000001545 -0.000001162 17 6 -0.000000403 -0.000002491 -0.000001532 18 6 -0.000000051 -0.000001425 -0.000000793 19 6 0.000000056 0.000001506 0.000000858 20 6 0.000000052 -0.000000670 -0.000000386 21 6 -0.000000666 -0.000001003 -0.000000486 22 6 -0.000000591 -0.000000341 -0.000000126 23 6 0.000000076 0.000000759 0.000000482 24 6 0.000000812 0.000001127 0.000000622 25 6 0.000000826 0.000000400 0.000000152 26 6 0.000000444 0.000000171 0.000000011 27 6 0.000001194 0.000001245 0.000000557 28 6 0.000001485 0.000001517 0.000000742 29 6 0.000001105 0.000000823 0.000000322 30 6 0.000000458 -0.000000266 -0.000000273 31 6 0.000000108 -0.000000597 -0.000000328 32 1 -0.000003047 0.000003073 0.000002462 33 1 -0.000002313 0.000000643 0.000000842 34 1 0.000000531 0.000000462 0.000000209 35 1 0.000000357 -0.000001990 -0.000001345 36 1 -0.000000672 -0.000003135 -0.000001858 37 1 -0.000001294 -0.000001818 -0.000000958 38 1 -0.000001219 -0.000000600 -0.000000205 39 1 0.000001375 0.000001961 0.000001009 40 1 0.000001330 0.000000717 0.000000208 41 1 0.000001450 0.000001828 0.000000906 42 1 0.000001354 0.000001083 0.000000459 43 1 0.000000139 -0.000000873 -0.000000579 44 1 -0.000001843 -0.000000985 -0.000000389 45 1 -0.000001730 -0.000000624 -0.000000072 46 1 0.000002711 -0.000000453 -0.000000742 47 1 0.000002733 -0.000001961 -0.000001701 48 1 0.000002602 -0.000000999 -0.000001072 ------------------------------------------------------------------- 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 0.000000174 RMS 0.000000041 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= -3.68D-11 DEPred=-6.51D-12 R= 5.66D+00 Trust test= 5.66D+00 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-2.64223915D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278074D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 -0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59041 D16 0.54157 0.00000 0.00000 0.00000 0.00000 0.54158 D17 1.48099 -0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94595 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07742 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32950 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85478 -0.00000 0.00000 -0.00002 -0.00002 2.85476 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28468 D75 -0.29983 -0.00000 0.00000 -0.00002 -0.00002 -0.29986 D76 2.84390 -0.00000 0.00000 -0.00002 -0.00002 2.84388 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 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 0.000017 0.000004 NO Predicted change in Energy=-6.728765D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995280 7.984999 6.707002 2 9 0 -2.013257 10.796949 2.824105 3 9 0 2.465012 9.474916 0.055343 4 8 0 1.049352 8.394187 4.508638 5 7 0 1.082623 11.161264 5.094712 6 7 0 2.109824 10.877159 5.921977 7 7 0 2.698279 12.493236 4.451691 8 7 0 -0.529508 7.361451 6.476906 9 7 0 3.814717 4.262520 11.911964 10 6 0 3.050872 11.702738 5.498305 11 6 0 1.451394 12.117215 4.223886 12 6 0 -0.144341 10.404385 5.144985 13 6 0 -0.083826 9.167761 4.205480 14 6 0 -1.387557 8.322382 4.373125 15 6 0 -1.376787 7.100102 3.447924 16 6 0 -1.519748 7.874607 5.800606 17 6 0 -2.201343 7.297043 8.062452 18 6 0 -0.888211 7.035642 7.764945 19 6 0 3.015734 4.734949 11.210629 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089904 6.416705 10.052587 22 6 0 0.857148 5.851903 10.892021 23 6 0 2.034201 5.314794 10.349162 24 6 0 2.251409 5.349786 8.964338 25 6 0 1.294764 5.913905 8.134128 26 6 0 0.063576 9.644275 2.769433 27 6 0 1.204425 9.322829 2.034227 28 6 0 1.351663 9.799487 0.739535 29 6 0 0.395586 10.598720 0.128779 30 6 0 -0.747995 10.925728 0.851695 31 6 0 -0.893003 10.448031 2.145213 32 1 0 4.024817 11.739424 5.967470 33 1 0 0.788522 12.504030 3.463090 34 1 0 0.848975 7.941035 5.352922 35 1 0 -2.242247 8.957260 4.125854 36 1 0 -2.739486 7.104887 8.980153 37 1 0 -0.985572 6.851415 10.484969 38 1 0 0.697397 5.831429 11.965106 39 1 0 3.163153 4.933098 8.548621 40 1 0 1.454043 5.936084 7.061421 41 1 0 1.973111 8.705238 2.482059 42 1 0 0.544978 10.954414 -0.884948 43 1 0 -1.528243 11.547342 0.425289 44 1 0 -0.975349 11.056832 4.874949 45 1 0 -0.275457 10.079374 6.178278 46 1 0 -0.498771 6.482913 3.651686 47 1 0 -2.274097 6.495430 3.601926 48 1 0 -1.346550 7.413050 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893703 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621611 4.241520 4.796238 0.000000 5 N 5.414557 3.856534 5.490902 2.828658 0.000000 6 N 5.919707 5.157813 6.042337 3.047504 1.349156 7 N 7.604423 5.265453 5.337841 4.418644 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352930 9 N 9.344760 12.619558 13.021914 8.917800 10.076305 10 C 7.199895 5.798035 5.910352 3.991496 2.080886 11 C 6.558505 3.963117 5.038443 3.755484 1.344683 12 C 4.052305 3.005568 5.794574 2.422961 1.442510 13 C 4.016603 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900327 2.441730 3.831674 15 C 3.744883 3.802752 5.648784 2.947188 5.025300 16 C 1.735204 4.200380 7.172680 2.922229 4.251204 17 C 1.714895 6.302777 9.520072 4.939669 5.875722 18 C 2.541704 6.310710 8.753977 4.025336 5.294817 19 C 8.183995 11.505320 12.133053 7.885009 9.079585 20 C 3.979910 7.584071 9.423500 4.682784 5.989993 21 C 4.700393 8.668147 10.762208 5.995307 6.961765 22 C 6.075005 9.888578 11.538849 6.873699 7.864410 23 C 6.759512 10.151967 11.111027 6.675651 7.918078 24 C 6.290283 9.249942 9.820006 5.528706 7.079078 25 C 4.972986 7.936212 8.906012 4.399569 6.067769 26 C 5.254925 2.375896 3.627928 2.357818 2.957471 27 C 6.423561 3.626350 2.351210 2.647476 3.572288 28 C 7.602562 4.082040 1.346480 4.033906 4.571038 29 C 7.848728 3.620304 2.356024 4.946771 5.044697 30 C 6.926962 2.346885 3.614200 4.797123 4.627076 31 C 5.594284 1.355584 4.073177 3.684670 3.620959 32 H 7.995272 6.872215 6.520294 4.708736 3.122896 33 H 6.727686 3.342513 4.857868 4.248766 2.133473 34 H 4.075998 4.769018 5.747060 0.978935 3.239003 35 H 2.859139 2.265269 6.244622 3.361279 4.105007 36 H 2.450968 7.214961 10.599814 6.001003 6.794068 37 H 4.426847 8.678261 11.294528 6.499045 7.204658 38 H 6.776532 10.749974 12.579424 7.892435 8.703898 39 H 7.115613 9.692784 9.656670 5.724400 7.419443 40 H 4.911226 7.321546 7.913945 3.566897 5.595391 41 H 6.561539 4.514795 2.592937 2.248800 3.694724 42 H 8.887551 4.508484 2.599922 5.991654 6.007344 43 H 7.369017 2.559814 4.514188 5.767159 5.363693 44 H 4.107638 2.313170 6.129204 3.365008 2.072306 45 H 3.473239 3.845171 6.735419 2.717107 2.046701 46 H 4.221822 4.646447 5.538029 2.604615 5.144910 47 H 3.518581 4.379053 6.626819 3.933537 5.938517 48 H 4.646181 3.474806 4.927621 3.338423 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431051 6.391817 0.000000 9 N 9.085156 11.164533 7.616793 0.000000 10 C 1.321610 1.358164 5.711703 9.852681 0.000000 11 C 2.203357 1.322123 5.622931 11.242245 2.086688 12 C 2.430739 3.595059 3.343922 9.959350 3.466979 13 C 3.268104 4.342755 2.936114 9.932268 4.233656 14 C 4.599728 5.839200 2.466886 10.018993 5.691441 15 C 5.704695 6.833711 3.156092 10.326837 6.707644 16 C 4.712095 6.398677 1.304333 8.879887 5.969635 17 C 5.998751 8.002769 2.305024 7.760158 7.319205 18 C 5.209798 7.322971 1.376178 6.856056 6.514278 19 C 8.155811 10.294418 6.471120 1.163372 9.010103 20 C 5.577829 7.807471 2.454856 5.389418 6.800967 21 C 6.465012 8.721710 3.724418 4.831549 7.651673 22 C 7.178003 9.432652 4.867730 3.509080 8.254506 23 C 7.109542 9.314032 5.075015 2.592271 8.085188 24 C 6.310932 8.461239 4.238823 3.509214 7.280970 25 C 5.494709 7.669276 2.858276 4.832110 6.598642 26 C 3.955460 4.229448 4.394130 11.252565 4.539598 27 C 4.283723 4.257606 5.156638 11.401318 4.590552 28 C 5.347326 4.780143 6.511547 12.710147 5.399591 29 C 6.047916 5.251586 7.185710 13.808742 6.091077 30 C 5.820416 5.224353 6.662942 13.694753 6.051952 31 C 4.844075 4.732865 5.331291 12.482492 5.326507 32 H 2.100660 2.150703 6.337826 9.554331 1.081679 33 H 3.230893 2.150493 6.104621 12.184573 3.146808 34 H 3.245672 4.995466 1.870687 8.083820 4.361182 35 H 5.084544 6.084250 3.317759 10.924785 6.118692 36 H 6.862819 8.894412 3.349041 7.722185 8.172622 37 H 6.827077 9.044410 4.066042 5.637505 8.043322 38 H 7.998359 10.238877 5.828088 3.490270 9.046028 39 H 6.583359 8.611425 4.881050 3.490886 7.425972 40 H 5.112984 7.166245 2.511535 5.648129 6.184456 41 H 4.070499 4.330618 4.901802 10.585479 4.386835 42 H 6.984908 5.956878 8.262009 14.806539 6.898218 43 H 6.625576 5.913554 7.425714 14.613678 6.835784 44 H 3.262950 3.967109 4.052268 10.891602 4.125073 45 H 2.528184 4.201303 2.746056 9.134576 3.763263 46 H 5.591814 6.854570 2.958824 9.579589 6.576971 47 H 6.618228 7.837111 3.472620 10.541171 7.685545 48 H 6.028579 6.809862 4.157300 11.270437 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325134 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953195 2.505703 1.501892 2.481010 17 C 7.163179 4.732699 4.781181 3.914677 4.691753 18 C 6.620818 4.331970 4.226436 3.661897 4.345058 19 C 10.283948 8.883727 8.850379 8.888763 9.227555 20 C 7.323158 5.299769 5.225424 4.916013 5.463375 21 C 8.297299 6.323694 6.461966 6.129583 6.763480 22 C 9.169040 7.399763 7.522645 7.323795 7.871661 23 C 9.172328 7.598253 7.554881 7.514455 7.902484 24 C 8.301205 6.773186 6.532763 6.569447 6.830683 25 C 7.334547 5.583047 5.284162 5.209678 5.523111 26 C 3.186990 2.502847 1.520204 2.534761 3.001301 27 C 3.558678 3.558897 2.529422 3.631764 3.688050 28 C 4.185990 4.691687 3.804271 4.784156 4.697498 29 C 4.493379 5.048922 4.347064 5.135737 5.137933 30 C 4.198645 4.366754 3.844404 4.425712 4.665962 31 C 3.550106 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596355 7.553062 33 H 1.080664 2.847369 3.527439 4.801007 5.821617 34 H 4.367850 2.664209 1.921353 2.471336 3.047982 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081398 5.685946 5.839990 4.953253 5.697590 37 H 8.536311 6.468902 6.753561 6.299203 7.052297 38 H 10.000306 8.254363 8.482525 8.257727 8.857435 39 H 8.558329 7.242875 6.880271 7.044925 7.164082 40 H 6.801323 5.117937 4.578776 4.582144 4.735599 41 H 3.866230 3.802877 2.723067 3.875151 3.838121 42 H 5.317318 6.094078 5.431388 6.189477 6.109230 43 H 4.861310 5.049462 4.694528 5.099566 5.379332 44 H 2.727156 1.090495 2.193534 2.810509 4.225312 45 H 3.309753 1.091109 2.181672 2.753609 4.188534 46 H 5.989650 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726344 6.610086 5.692689 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032129 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451130 2.424764 25 C 4.148633 3.760448 2.481928 3.717060 1.403020 26 C 3.850539 6.217346 5.715418 10.201495 6.704822 27 C 4.868683 7.214053 6.515480 10.418053 7.307862 28 C 6.128997 8.515350 7.874787 11.750000 8.692423 29 C 6.577151 8.977097 8.523772 12.808450 9.494577 30 C 5.864867 8.202109 7.933817 12.641160 9.044729 31 C 4.514114 6.830388 6.574634 11.406108 7.713062 32 H 6.760685 7.930244 7.035220 8.807476 7.110781 33 H 5.676588 7.563473 7.156861 11.195689 8.010057 34 H 2.411572 4.130462 3.107315 7.020439 3.705658 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824471 2.746866 2.727993 4.584371 2.163249 38 H 6.862315 5.077542 4.648186 2.673236 3.408984 39 H 6.175243 5.882381 4.631240 2.673440 3.409785 40 H 3.767090 4.026924 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645630 6.838939 42 H 7.644929 10.048612 9.603721 13.823508 10.567166 43 H 6.510230 8.766092 8.639192 13.541787 9.826111 44 H 3.358536 5.079295 4.952740 9.799785 6.063227 45 H 2.559666 3.873049 3.486729 8.044835 4.416087 46 H 2.756277 4.797542 4.168462 8.517320 5.049753 47 H 2.702844 4.532567 4.420773 9.432601 5.596545 48 H 3.435154 5.726783 5.396694 10.188774 6.502490 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967753 8.999348 8.948746 7.848955 6.649167 27 C 8.626409 9.519897 9.267741 8.056531 6.988399 28 C 10.012705 10.904171 10.626536 9.394508 8.353502 29 C 10.779931 11.772540 11.621582 10.443299 9.318886 30 C 10.267462 11.363465 11.376515 10.290896 9.073316 31 C 8.911965 10.034644 10.110560 9.076337 7.823792 32 H 7.870860 8.303508 8.027306 7.276927 6.788540 33 H 9.013801 9.972187 10.032687 9.142591 8.093492 34 H 5.029108 5.919980 5.767523 4.660871 3.470316 35 H 6.798026 8.064150 8.383623 7.524477 6.151318 36 H 2.940067 4.261570 5.278893 5.290526 4.290614 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173512 8.950662 8.566805 7.304550 6.340156 42 H 11.858480 12.838617 12.658133 11.460026 10.359182 43 H 11.003505 12.152391 12.248222 11.207624 9.956465 44 H 7.008760 8.164219 8.485010 7.726930 6.498104 45 H 5.334776 6.432237 6.740328 6.042862 4.862311 46 H 6.414288 7.393182 7.255111 6.088657 4.861360 47 H 6.810868 7.960170 8.092004 7.109723 5.797913 48 H 7.817831 8.910147 8.888491 7.763996 6.487882 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505317 5.409707 6.183884 6.968704 7.043649 33 H 3.030661 3.512073 3.879360 3.860342 3.416329 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762007 4.048221 5.009261 5.062525 4.102167 36 H 7.271773 8.289728 9.586770 10.019100 9.199820 37 H 8.272258 9.072982 10.446400 11.099575 10.462143 38 H 9.974965 10.538943 11.924219 12.763887 12.310522 39 H 8.074749 8.095905 9.377903 10.519147 10.509585 40 H 5.839969 6.066715 7.409630 8.421522 8.264758 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961398 4.031805 45 H 3.453183 4.464926 5.683818 6.108720 5.414064 46 H 3.329987 3.685400 4.785853 5.490958 5.257440 47 H 4.009112 4.748893 5.679455 6.002245 5.433259 48 H 2.665062 3.207688 3.966854 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.360998 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989129 4.939235 0.000000 35 H 2.822374 7.099865 4.712154 3.477652 0.000000 36 H 7.829593 8.735616 8.487377 5.170397 5.219459 37 H 9.082717 8.330932 9.187287 5.557944 6.815582 38 H 10.966891 9.052501 10.808153 6.942219 8.936790 39 H 9.373928 7.330135 9.424463 4.961411 8.060589 40 H 7.073571 6.440836 7.518565 2.702759 5.604251 41 H 3.371261 5.056072 4.098352 3.176403 4.531536 42 H 3.392062 7.725358 4.622343 6.934255 6.071687 43 H 2.137792 7.847875 3.938387 6.552723 4.573020 44 H 2.798014 5.163448 2.683090 3.642088 2.564054 45 H 4.096692 4.614387 3.792526 2.553048 3.056116 46 H 4.259935 7.311403 6.160076 2.614716 3.063811 47 H 4.433113 8.530626 6.745530 3.861261 2.517165 48 H 3.079326 7.764581 5.621799 3.716567 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324851 0.000000 38 H 4.726924 2.462430 0.000000 39 H 6.304287 4.964000 4.308053 0.000000 40 H 4.757449 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731381 9.990716 7.242128 5.376635 42 H 11.087235 12.184096 13.834454 11.493621 9.442183 43 H 9.715360 11.115007 13.068762 11.478064 9.187955 44 H 5.965127 7.011273 8.965112 8.253676 6.074921 45 H 4.771741 5.428772 7.244229 6.627724 4.575802 46 H 5.813795 6.860504 8.424263 6.308057 3.967216 47 H 5.432619 7.011654 8.900194 7.514942 5.116640 48 H 6.732039 8.111480 9.907127 8.017524 5.634197 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958045 4.510629 0.000000 45 H 4.539420 7.164354 6.068055 1.773115 0.000000 46 H 3.523770 6.454826 6.092446 4.758596 4.400916 47 H 4.916922 6.925443 6.014078 4.910572 4.845286 48 H 3.563210 5.188127 4.585724 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737404 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431371484 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887285204 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000008 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1141. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3060 753. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3280. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2427 95. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000329 -0.000002979 -0.000001852 2 9 -0.000000528 -0.000001610 -0.000001005 3 9 0.000002135 0.000002573 0.000001273 4 8 0.000000628 0.000000849 0.000000409 5 7 -0.000002056 0.000000691 0.000000812 6 7 -0.000002302 0.000001478 0.000001236 7 7 -0.000002763 0.000002218 0.000001745 8 7 0.000000372 -0.000000924 -0.000000607 9 7 0.000000143 0.000002054 0.000001276 10 6 -0.000002746 0.000002258 0.000002012 11 6 -0.000002501 0.000001011 0.000001169 12 6 -0.000001344 -0.000000328 -0.000000015 13 6 0.000000047 -0.000000149 -0.000000148 14 6 0.000000775 -0.000001258 -0.000000996 15 6 0.000002268 -0.000001206 -0.000001129 16 6 0.000000449 -0.000001722 -0.000001023 17 6 -0.000000267 -0.000002582 -0.000001593 18 6 0.000000085 -0.000001340 -0.000000869 19 6 0.000000233 0.000001409 0.000000995 20 6 0.000000013 -0.000000603 -0.000000489 21 6 -0.000000688 -0.000001043 -0.000000577 22 6 -0.000000771 -0.000000285 -0.000000060 23 6 0.000000105 0.000000757 0.000000440 24 6 0.000000813 0.000001153 0.000000497 25 6 0.000000724 0.000000491 0.000000153 26 6 0.000000567 0.000000126 -0.000000007 27 6 0.000001139 0.000001209 0.000000623 28 6 0.000001418 0.000001568 0.000000731 29 6 0.000001130 0.000000794 0.000000322 30 6 0.000000420 -0.000000270 -0.000000203 31 6 0.000000151 -0.000000545 -0.000000425 32 1 -0.000002979 0.000003074 0.000002448 33 1 -0.000002304 0.000000693 0.000000809 34 1 0.000000577 0.000000451 0.000000174 35 1 0.000000349 -0.000002022 -0.000001317 36 1 -0.000000721 -0.000003107 -0.000001868 37 1 -0.000001288 -0.000001878 -0.000000943 38 1 -0.000001219 -0.000000643 -0.000000171 39 1 0.000001425 0.000001993 0.000001025 40 1 0.000001363 0.000000741 0.000000271 41 1 0.000001455 0.000001817 0.000000913 42 1 0.000001355 0.000001083 0.000000460 43 1 0.000000142 -0.000000870 -0.000000574 44 1 -0.000001843 -0.000001082 -0.000000293 45 1 -0.000001690 -0.000000634 -0.000000138 46 1 0.000002723 -0.000000450 -0.000000739 47 1 0.000002736 -0.000001960 -0.000001694 48 1 0.000002598 -0.000000998 -0.000001059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 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 0.000000048 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= 6.82D-11 DEPred=-6.73D-12 R=-1.01D+01 Trust test=-1.01D+01 RLast= 4.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-4.65884877D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278082D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 -0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00001 0.00001 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00001 -0.00001 2.59040 D16 0.54158 -0.00000 0.00000 -0.00001 -0.00001 0.54157 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07742 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85476 0.00000 0.00000 0.00003 0.00003 2.85480 D74 -0.28468 0.00000 0.00000 0.00003 0.00003 -0.28465 D75 -0.29986 0.00000 0.00000 0.00003 0.00003 -0.29982 D76 2.84388 0.00000 0.00000 0.00003 0.00003 2.84391 D77 3.13309 -0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02811 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.438465D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995286 7.984990 6.707000 2 9 0 -2.013255 10.796961 2.824109 3 9 0 2.464999 9.474904 0.055335 4 8 0 1.049349 8.394185 4.508633 5 7 0 1.082634 11.161256 5.094713 6 7 0 2.109832 10.877145 5.921978 7 7 0 2.698302 12.493211 4.451685 8 7 0 -0.529510 7.361456 6.476907 9 7 0 3.814724 4.262545 11.911973 10 6 0 3.050888 11.702715 5.498303 11 6 0 1.451413 12.117200 4.223882 12 6 0 -0.144335 10.404385 5.144987 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387561 8.322387 4.373127 15 6 0 -1.376799 7.100109 3.447924 16 6 0 -1.519751 7.874609 5.800607 17 6 0 -2.201348 7.297032 8.062448 18 6 0 -0.888214 7.035640 7.764945 19 6 0 3.015740 4.734969 11.210635 20 6 0 0.111599 6.450097 8.664309 21 6 0 -0.089926 6.416668 10.052584 22 6 0 0.857128 5.851872 10.892020 23 6 0 2.034204 5.314807 10.349167 24 6 0 2.251432 5.349837 8.964347 25 6 0 1.294784 5.913950 8.134135 26 6 0 0.063572 9.644276 2.769432 27 6 0 1.204418 9.322824 2.034223 28 6 0 1.351654 9.799481 0.739530 29 6 0 0.395580 10.598719 0.128777 30 6 0 -0.747998 10.925734 0.851696 31 6 0 -0.893004 10.448037 2.145214 32 1 0 4.024834 11.739393 5.967466 33 1 0 0.788545 12.504018 3.463085 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957269 4.125860 36 1 0 -2.739494 7.104873 8.980148 37 1 0 -0.985612 6.851341 10.484963 38 1 0 0.697360 5.831368 11.965102 39 1 0 3.163194 4.933184 8.548634 40 1 0 1.454081 5.936157 7.061431 41 1 0 1.973101 8.705229 2.482053 42 1 0 0.544970 10.954413 -0.884950 43 1 0 -1.528244 11.547352 0.425292 44 1 0 -0.975341 11.056836 4.874956 45 1 0 -0.275449 10.079371 6.178279 46 1 0 -0.498783 6.482918 3.651680 47 1 0 -2.274109 6.495439 3.601929 48 1 0 -1.346566 7.413059 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893711 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621615 4.241520 4.796236 0.000000 5 N 5.414569 3.856538 5.490905 2.828654 0.000000 6 N 5.919717 5.157817 6.042344 3.047501 1.349157 7 N 7.604435 5.265457 5.337837 4.418632 2.190427 8 N 2.553779 5.229448 7.393939 2.726431 4.352925 9 N 9.344762 12.619556 13.021916 8.917802 10.076287 10 C 7.199906 5.798038 5.910356 3.991488 2.080886 11 C 6.558518 3.963120 5.038439 3.755473 1.344683 12 C 4.052317 3.005570 5.794576 2.422959 1.442510 13 C 4.016608 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900325 2.441730 3.831674 15 C 3.744876 3.802754 5.648780 2.947190 5.025300 16 C 1.735205 4.200385 7.172679 2.922230 4.251205 17 C 1.714895 6.302784 9.520072 4.939673 5.875731 18 C 2.541705 6.310714 8.753978 4.025340 5.294817 19 C 8.183996 11.505319 12.133055 7.885010 9.079569 20 C 3.979910 7.584073 9.423501 4.682787 5.989987 21 C 4.700391 8.668161 10.762222 5.995324 6.961788 22 C 6.075004 9.888589 11.538862 6.873713 7.864425 23 C 6.759514 10.151967 11.111029 6.675653 7.918064 24 C 6.290286 9.249932 9.819993 5.528692 7.079035 25 C 4.972989 7.936202 8.905998 4.399553 6.067727 26 C 5.254929 2.375896 3.627928 2.357817 2.957473 27 C 6.423562 3.626350 2.351210 2.647475 3.572291 28 C 7.602563 4.082040 1.346480 4.033905 4.571042 29 C 7.848731 3.620304 2.356024 4.946770 5.044702 30 C 6.926966 2.346885 3.614200 4.797122 4.627080 31 C 5.594290 1.355583 4.073177 3.684670 3.620962 32 H 7.995281 6.872219 6.520298 4.708728 3.122896 33 H 6.727702 3.342517 4.857859 4.248755 2.133473 34 H 4.076002 4.769019 5.747059 0.978935 3.238996 35 H 2.859139 2.265272 6.244622 3.361279 4.105007 36 H 2.450966 7.214967 10.599814 6.001008 6.794079 37 H 4.426844 8.678286 11.294553 6.499073 7.204707 38 H 6.776530 10.749991 12.579445 7.892455 8.703930 39 H 7.115617 9.692765 9.656646 5.724375 7.419378 40 H 4.911232 7.321525 7.913916 3.566859 5.595321 41 H 6.561539 4.514795 2.592937 2.248799 3.694725 42 H 8.887553 4.508484 2.599922 5.991654 6.007349 43 H 7.369022 2.559813 4.514188 5.767159 5.363697 44 H 4.107651 2.313174 6.129208 3.365007 2.072307 45 H 3.473253 3.845174 6.735419 2.717105 2.046700 46 H 4.221816 4.646447 5.538021 2.604615 5.144907 47 H 3.518568 4.379057 6.626816 3.933538 5.938516 48 H 4.646173 3.474806 4.927619 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431044 6.391808 0.000000 9 N 9.085132 11.164505 7.616794 0.000000 10 C 1.321610 1.358164 5.711694 9.852651 0.000000 11 C 2.203357 1.322123 5.622925 11.242224 2.086688 12 C 2.430738 3.595059 3.343918 9.959340 3.466979 13 C 3.268104 4.342750 2.936114 9.932267 4.233654 14 C 4.599727 5.839197 2.466887 10.018996 5.691438 15 C 5.704695 6.833706 3.156096 10.326849 6.707641 16 C 4.712094 6.398675 1.304333 8.879888 5.969633 17 C 5.998758 8.002778 2.305024 7.760160 7.319212 18 C 5.209796 7.322969 1.376178 6.856057 6.514275 19 C 8.155789 10.294392 6.471121 1.163372 9.010075 20 C 5.577820 7.807462 2.454857 5.389420 6.800957 21 C 6.465036 8.721734 3.724422 4.831549 7.651697 22 C 7.178019 9.432668 4.867733 3.509080 8.254522 23 C 7.109523 9.314011 5.075017 2.592271 8.085165 24 C 6.310879 8.461182 4.238821 3.509214 7.280909 25 C 5.494656 7.669222 2.858273 4.832111 6.598584 26 C 3.955463 4.229445 4.394131 11.252565 4.539599 27 C 4.283728 4.257601 5.156638 11.401319 4.590553 28 C 5.347333 4.780140 6.511547 12.710148 5.399594 29 C 6.047923 5.251587 7.185710 13.808742 6.091082 30 C 5.820422 5.224355 6.662943 13.694752 6.051957 31 C 4.844080 4.732866 5.331292 12.482492 5.326510 32 H 2.100660 2.150703 6.337816 9.554295 1.081679 33 H 3.230893 2.150493 6.104616 12.184554 3.146807 34 H 3.245665 4.995453 1.870689 8.083821 4.361170 35 H 5.084543 6.084250 3.317759 10.924785 6.118691 36 H 6.862828 8.894424 3.349041 7.722189 8.172632 37 H 6.827130 9.044465 4.066049 5.637504 8.043378 38 H 7.998393 10.238914 5.828092 3.490270 9.046065 39 H 6.583279 8.611337 4.881046 3.490888 7.425878 40 H 5.112898 7.166158 2.511529 5.648129 6.184363 41 H 4.070504 4.330610 4.901801 10.585481 4.386834 42 H 6.984915 5.956880 8.262009 14.806540 6.898225 43 H 6.625582 5.913559 7.425715 14.613677 6.835790 44 H 3.262949 3.967113 4.052265 10.891589 4.125075 45 H 2.528181 4.201303 2.746050 9.134562 3.763261 46 H 5.591812 6.854560 2.958831 9.579605 6.576964 47 H 6.618226 7.837106 3.472623 10.541183 7.685542 48 H 6.028582 6.809858 4.157304 11.270450 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325130 1.554211 0.000000 14 C 4.741587 2.544817 1.562845 0.000000 15 C 5.811376 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953197 2.505704 1.501892 2.481009 17 C 7.163189 4.732708 4.781185 3.914677 4.691748 18 C 6.620818 4.331972 4.226438 3.661898 4.345060 19 C 10.283928 8.883718 8.850379 8.888765 9.227566 20 C 7.323152 5.299766 5.225425 4.916014 5.463379 21 C 8.297322 6.323713 6.461981 6.129588 6.763480 22 C 9.169055 7.399776 7.522656 7.323799 7.871664 23 C 9.172312 7.598245 7.554881 7.514457 7.902493 24 C 8.301159 6.773157 6.532750 6.569446 6.830698 25 C 7.334502 5.583017 5.284147 5.209676 5.523125 26 C 3.186986 2.502848 1.520204 2.534761 3.001300 27 C 3.558672 3.558898 2.529422 3.631763 3.688047 28 C 4.185986 4.691689 3.804271 4.784154 4.697495 29 C 4.493379 5.048924 4.347065 5.135737 5.137931 30 C 4.198647 4.366756 3.844404 4.425713 4.665961 31 C 3.550106 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596352 7.553058 33 H 1.080664 2.847370 3.527433 4.801005 5.821613 34 H 4.367838 2.664205 1.921353 2.471337 3.047986 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081410 5.685955 5.839994 4.953252 5.697584 37 H 8.536363 6.468942 6.753587 6.299212 7.052293 38 H 10.000339 8.254387 8.482543 8.257733 8.857436 39 H 8.558256 7.242831 6.880247 7.044922 7.164101 40 H 6.801249 5.117886 4.578745 4.582140 4.735620 41 H 3.866222 3.802878 2.723067 3.875149 3.838117 42 H 5.317319 6.094080 5.431388 6.189476 6.109227 43 H 4.861313 5.049465 4.694528 5.099568 5.379331 44 H 2.727160 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989642 4.211117 2.772593 2.166578 1.092407 47 H 6.772779 4.711350 3.507551 2.172200 1.092936 48 H 5.768925 4.233533 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610088 5.692691 0.000000 20 C 3.590449 2.535598 1.466745 4.226048 0.000000 21 C 4.716916 3.032125 2.500736 3.716767 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314474 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760037 2.451131 2.424764 25 C 4.148631 3.760452 2.481929 3.717061 1.403020 26 C 3.850540 6.217350 5.715420 10.201495 6.704823 27 C 4.868683 7.214054 6.515481 10.418054 7.307862 28 C 6.128997 8.515351 7.874788 11.750001 8.692424 29 C 6.577152 8.977100 8.523774 12.808450 9.494579 30 C 5.864869 8.202113 7.933820 12.641159 9.044730 31 C 4.514116 6.830392 6.574637 11.406108 7.713063 32 H 6.760682 7.930249 7.035216 8.807443 7.110768 33 H 5.676590 7.563485 7.156862 11.195672 8.010053 34 H 2.411574 4.130466 3.107319 7.020440 3.705661 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611674 2.942314 37 H 4.824476 2.746858 2.727994 4.584370 2.163250 38 H 6.862318 5.077538 4.648186 2.673236 3.408985 39 H 6.175241 5.882386 4.631241 2.673441 3.409786 40 H 3.767088 4.026932 2.681444 4.593204 2.153046 41 H 4.889043 7.109842 6.235672 9.645632 6.838940 42 H 7.644930 10.048614 9.603723 13.823508 10.567167 43 H 6.510232 8.766096 8.639195 13.541786 9.826112 44 H 3.358539 5.079304 4.952741 9.799773 6.063223 45 H 2.559668 3.873059 3.486730 8.044822 4.416082 46 H 2.756278 4.797540 4.168465 8.517335 5.049761 47 H 2.702841 4.532557 4.420772 9.432612 5.596548 48 H 3.435153 5.726779 5.396695 10.188786 6.502495 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410826 1.386597 0.000000 26 C 7.967767 8.999360 8.948746 7.848942 6.649154 27 C 8.626423 9.519910 9.267742 8.056518 6.988384 28 C 10.012719 10.904184 10.626538 9.394495 8.353489 29 C 10.779945 11.772553 11.621583 10.443287 9.318873 30 C 10.267476 11.363477 11.376515 10.290884 9.073304 31 C 8.911979 10.034655 10.110561 9.076326 7.823780 32 H 7.870885 8.303523 8.027279 7.276858 6.788476 33 H 9.013824 9.972203 10.032674 9.142550 8.093453 34 H 5.029123 5.919992 5.767525 4.660859 3.470300 35 H 6.798030 8.064153 8.383623 7.524473 6.151315 36 H 2.940060 4.261567 5.278896 5.290533 4.290622 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173526 8.950675 8.566807 7.304537 6.340141 42 H 11.858494 12.838629 12.658134 11.460015 10.359169 43 H 11.003518 12.152402 12.248222 11.207613 9.956453 44 H 7.008776 8.164230 8.485001 7.726902 6.498076 45 H 5.334796 6.432249 6.740317 6.042830 4.862277 46 H 6.414290 7.393188 7.255125 6.088676 4.861379 47 H 6.810859 7.960166 8.092013 7.109744 5.797933 48 H 7.817833 8.910152 8.888501 7.764010 6.487895 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409709 6.183888 6.968710 7.043654 33 H 3.030654 3.512064 3.879352 3.860337 3.416328 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102169 36 H 7.271776 8.289729 9.586771 10.019103 9.199824 37 H 8.272284 9.073007 10.446426 11.099600 10.462168 38 H 9.974983 10.538963 11.924240 12.763906 12.310541 39 H 8.074726 8.095881 9.377880 10.519124 10.509563 40 H 5.839941 6.066685 7.409602 8.421497 8.264735 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740054 3.978430 4.908931 4.961403 4.031810 45 H 3.453184 4.464926 5.683819 6.108722 5.414067 46 H 3.329984 3.685394 4.785847 5.490952 5.257436 47 H 4.009112 4.748890 5.679453 6.002244 5.433260 48 H 2.665062 3.207687 3.966853 4.283288 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965038 4.162949 0.000000 34 H 4.428195 4.989117 4.939225 0.000000 35 H 2.822376 7.099864 4.712156 3.477652 0.000000 36 H 7.829597 8.735625 8.487391 5.170401 5.219458 37 H 9.082742 8.330990 9.187337 5.557968 6.815590 38 H 10.966909 9.052539 10.808185 6.942237 8.936794 39 H 9.373907 7.330029 9.424399 4.961389 8.060584 40 H 7.073547 6.440736 7.518500 2.702722 5.604245 41 H 3.371261 5.056072 4.098341 3.176402 4.531535 42 H 3.392062 7.725365 4.622339 6.934254 6.071688 43 H 2.137792 7.847882 3.938389 6.552724 4.573022 44 H 2.798018 5.163449 2.683097 3.642085 2.564056 45 H 4.096694 4.614385 3.792529 2.553042 3.056116 46 H 4.259932 7.311395 6.160068 2.614721 3.063811 47 H 4.433114 8.530621 6.745528 3.861263 2.517166 48 H 3.079325 7.764581 5.621794 3.716573 2.482325 36 37 38 39 40 36 H 0.000000 37 H 2.324833 0.000000 38 H 4.726916 2.462429 0.000000 39 H 6.304297 4.963999 4.308053 0.000000 40 H 4.757461 4.302352 4.962821 2.477659 0.000000 41 H 8.185043 8.731406 9.990736 7.242102 5.376602 42 H 11.087237 12.184121 13.834474 11.493598 9.442159 43 H 9.715364 11.115032 13.068780 11.478043 9.187933 44 H 5.965136 7.011310 8.965133 8.253635 6.074876 45 H 4.771753 5.428815 7.244254 6.627676 4.575746 46 H 5.813792 6.860502 8.424266 6.308082 3.967244 47 H 5.432608 7.011636 8.900184 7.514971 5.116674 48 H 6.732033 8.111480 9.907130 8.017542 5.634216 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466470 5.958050 4.510634 0.000000 45 H 4.539420 7.164356 6.068057 1.773115 0.000000 46 H 3.523763 6.454821 6.092443 4.758597 4.400915 47 H 4.916918 6.925442 6.014080 4.910574 4.845285 48 H 3.563209 5.188125 4.585722 4.419879 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432501260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888415005 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000015 -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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2769 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 2788 2669. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000120 -0.000003059 -0.000001923 2 9 -0.000000494 -0.000001646 -0.000000886 3 9 0.000002068 0.000002603 0.000001303 4 8 0.000000617 0.000000628 0.000000298 5 7 -0.000002017 0.000000694 0.000000710 6 7 -0.000002226 0.000001474 0.000001320 7 7 -0.000002928 0.000002152 0.000001895 8 7 0.000000509 -0.000000850 -0.000000587 9 7 0.000000121 0.000002067 0.000001241 10 6 -0.000002710 0.000002273 0.000001893 11 6 -0.000002330 0.000001221 0.000001103 12 6 -0.000001540 -0.000000400 0.000000037 13 6 0.000000252 -0.000000162 -0.000000121 14 6 0.000000723 -0.000001404 -0.000000929 15 6 0.000002359 -0.000001140 -0.000001121 16 6 0.000000298 -0.000001524 -0.000001140 17 6 -0.000000432 -0.000002488 -0.000001479 18 6 -0.000000014 -0.000001392 -0.000000964 19 6 0.000000140 0.000001456 0.000000931 20 6 0.000000060 -0.000000699 -0.000000328 21 6 -0.000000679 -0.000000980 -0.000000514 22 6 -0.000000579 -0.000000354 -0.000000115 23 6 0.000000018 0.000000793 0.000000441 24 6 0.000000816 0.000001131 0.000000594 25 6 0.000000818 0.000000388 0.000000156 26 6 0.000000419 0.000000179 0.000000043 27 6 0.000001196 0.000001257 0.000000543 28 6 0.000001525 0.000001499 0.000000732 29 6 0.000001074 0.000000831 0.000000341 30 6 0.000000473 -0.000000267 -0.000000298 31 6 0.000000144 -0.000000611 -0.000000327 32 1 -0.000003040 0.000003089 0.000002453 33 1 -0.000002326 0.000000646 0.000000811 34 1 0.000000527 0.000000453 0.000000234 35 1 0.000000344 -0.000001990 -0.000001347 36 1 -0.000000661 -0.000003147 -0.000001853 37 1 -0.000001294 -0.000001813 -0.000000959 38 1 -0.000001214 -0.000000606 -0.000000192 39 1 0.000001383 0.000001958 0.000001019 40 1 0.000001326 0.000000723 0.000000211 41 1 0.000001453 0.000001825 0.000000908 42 1 0.000001354 0.000001082 0.000000460 43 1 0.000000142 -0.000000874 -0.000000580 44 1 -0.000001833 -0.000000985 -0.000000415 45 1 -0.000001747 -0.000000611 -0.000000075 46 1 0.000002701 -0.000000454 -0.000000745 47 1 0.000002723 -0.000001966 -0.000001702 48 1 0.000002601 -0.000000999 -0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003147 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 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= -6.68D-11 DEPred=-1.44D-11 R= 4.65D+00 Trust test= 4.65D+00 RLast= 7.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-2.94665172D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278071D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 -0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89459 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59041 D16 0.54157 0.00000 0.00000 0.00000 0.00000 0.54158 D17 1.48099 0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70724 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94594 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14163 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86784 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85480 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28465 -0.00000 0.00000 -0.00002 -0.00002 -0.28468 D75 -0.29982 -0.00000 0.00000 -0.00002 -0.00002 -0.29985 D76 2.84391 -0.00000 0.00000 -0.00002 -0.00002 2.84389 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02811 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.268124D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995281 7.984996 6.707001 2 9 0 -2.013256 10.796952 2.824106 3 9 0 2.465007 9.474912 0.055340 4 8 0 1.049351 8.394186 4.508636 5 7 0 1.082626 11.161262 5.094712 6 7 0 2.109826 10.877155 5.921978 7 7 0 2.698286 12.493230 4.451691 8 7 0 -0.529508 7.361453 6.476906 9 7 0 3.814718 4.262526 11.911967 10 6 0 3.050877 11.702732 5.498306 11 6 0 1.451400 12.117211 4.223885 12 6 0 -0.144339 10.404386 5.144985 13 6 0 -0.083827 9.167762 4.205479 14 6 0 -1.387558 8.322383 4.373126 15 6 0 -1.376790 7.100104 3.447924 16 6 0 -1.519748 7.874608 5.800606 17 6 0 -2.201344 7.297039 8.062450 18 6 0 -0.888212 7.035641 7.764945 19 6 0 3.015735 4.734954 11.210631 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089910 6.416696 10.052586 22 6 0 0.857142 5.851895 10.892021 23 6 0 2.034202 5.314797 10.349164 24 6 0 2.251415 5.349799 8.964340 25 6 0 1.294769 5.913917 8.134130 26 6 0 0.063575 9.644275 2.769433 27 6 0 1.204423 9.322828 2.034226 28 6 0 1.351660 9.799484 0.739532 29 6 0 0.395583 10.598719 0.128778 30 6 0 -0.747996 10.925729 0.851695 31 6 0 -0.893003 10.448033 2.145213 32 1 0 4.024821 11.739416 5.967471 33 1 0 0.788530 12.504027 3.463089 34 1 0 0.848974 7.941035 5.352921 35 1 0 -2.242247 8.957263 4.125855 36 1 0 -2.739488 7.104881 8.980151 37 1 0 -0.985582 6.851395 10.484967 38 1 0 0.697387 5.831413 11.965105 39 1 0 3.163164 4.933121 8.548625 40 1 0 1.454054 5.936103 7.061424 41 1 0 1.973108 8.705235 2.482057 42 1 0 0.544974 10.954413 -0.884949 43 1 0 -1.528244 11.547344 0.425290 44 1 0 -0.975346 11.056834 4.874950 45 1 0 -0.275456 10.079374 6.178278 46 1 0 -0.498774 6.482914 3.651685 47 1 0 -2.274100 6.495433 3.601927 48 1 0 -1.346554 7.413052 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893705 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621612 4.241520 4.796238 0.000000 5 N 5.414561 3.856535 5.490904 2.828657 0.000000 6 N 5.919710 5.157814 6.042341 3.047504 1.349156 7 N 7.604427 5.265455 5.337843 4.418641 2.190427 8 N 2.553779 5.229446 7.393939 2.726430 4.352928 9 N 9.344761 12.619557 13.021916 8.917801 10.076301 10 C 7.199898 5.798036 5.910356 3.991494 2.080886 11 C 6.558509 3.963118 5.038443 3.755481 1.344683 12 C 4.052309 3.005568 5.794575 2.422961 1.442510 13 C 4.016605 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900326 2.441730 3.831674 15 C 3.744881 3.802753 5.648782 2.947188 5.025300 16 C 1.735204 4.200381 7.172680 2.922229 4.251204 17 C 1.714895 6.302779 9.520072 4.939671 5.875725 18 C 2.541705 6.310711 8.753978 4.025337 5.294817 19 C 8.183995 11.505319 12.133055 7.885010 9.079582 20 C 3.979910 7.584071 9.423501 4.682785 5.989991 21 C 4.700392 8.668150 10.762212 5.995312 6.961771 22 C 6.075005 9.888581 11.538853 6.873703 7.864414 23 C 6.759512 10.151967 11.111028 6.675652 7.918074 24 C 6.290284 9.249939 9.820003 5.528702 7.079067 25 C 4.972987 7.936209 8.906009 4.399565 6.067758 26 C 5.254927 2.375896 3.627928 2.357818 2.957472 27 C 6.423562 3.626350 2.351210 2.647476 3.572290 28 C 7.602562 4.082040 1.346480 4.033906 4.571040 29 C 7.848728 3.620304 2.356024 4.946771 5.044699 30 C 6.926963 2.346885 3.614200 4.797123 4.627078 31 C 5.594286 1.355584 4.073177 3.684670 3.620960 32 H 7.995275 6.872216 6.520299 4.708735 3.122896 33 H 6.727692 3.342515 4.857866 4.248763 2.133473 34 H 4.075999 4.769018 5.747061 0.978935 3.239001 35 H 2.859139 2.265269 6.244622 3.361279 4.105007 36 H 2.450968 7.214963 10.599814 6.001004 6.794072 37 H 4.426846 8.678267 11.294535 6.499053 7.204671 38 H 6.776532 10.749978 12.579431 7.892440 8.703907 39 H 7.115614 9.692779 9.656665 5.724394 7.419426 40 H 4.911228 7.321540 7.913937 3.566887 5.595373 41 H 6.561539 4.514795 2.592937 2.248800 3.694725 42 H 8.887551 4.508484 2.599922 5.991654 6.007346 43 H 7.369018 2.559814 4.514188 5.767159 5.363694 44 H 4.107644 2.313170 6.129204 3.365008 2.072306 45 H 3.473243 3.845170 6.735420 2.717108 2.046701 46 H 4.221819 4.646447 5.538027 2.604615 5.144909 47 H 3.518577 4.379054 6.626817 3.933537 5.938517 48 H 4.646179 3.474807 4.927619 3.338423 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431048 6.391814 0.000000 9 N 9.085150 11.164525 7.616793 0.000000 10 C 1.321610 1.358164 5.711700 9.852673 0.000000 11 C 2.203357 1.322123 5.622929 11.242240 2.086688 12 C 2.430738 3.595059 3.343921 9.959348 3.466979 13 C 3.268104 4.342754 2.936114 9.932268 4.233656 14 C 4.599728 5.839200 2.466886 10.018994 5.691440 15 C 5.704695 6.833710 3.156093 10.326840 6.707644 16 C 4.712094 6.398676 1.304333 8.879887 5.969635 17 C 5.998753 8.002772 2.305024 7.760158 7.319207 18 C 5.209797 7.322970 1.376178 6.856057 6.514277 19 C 8.155805 10.294411 6.471120 1.163372 9.010095 20 C 5.577826 7.807469 2.454856 5.389419 6.800964 21 C 6.465018 8.721716 3.724419 4.831549 7.651679 22 C 7.178007 9.432656 4.867731 3.509080 8.254510 23 C 7.109537 9.314026 5.075016 2.592271 8.085181 24 C 6.310918 8.461223 4.238822 3.509214 7.280954 25 C 5.494695 7.669262 2.858276 4.832110 6.598626 26 C 3.955462 4.229449 4.394130 11.252565 4.539600 27 C 4.283726 4.257607 5.156638 11.401319 4.590555 28 C 5.347330 4.780145 6.511547 12.710148 5.399594 29 C 6.047919 5.251589 7.185709 13.808743 6.091081 30 C 5.820419 5.224355 6.662942 13.694753 6.051955 31 C 4.844077 4.732867 5.331291 12.482492 5.326509 32 H 2.100660 2.150703 6.337823 9.554321 1.081679 33 H 3.230893 2.150493 6.104620 12.184568 3.146808 34 H 3.245670 4.995463 1.870687 8.083820 4.361178 35 H 5.084544 6.084250 3.317759 10.924785 6.118691 36 H 6.862822 8.894416 3.349041 7.722186 8.172625 37 H 6.827090 9.044424 4.066044 5.637505 8.043336 38 H 7.998368 10.238887 5.828089 3.490270 9.046038 39 H 6.583338 8.611401 4.881049 3.490887 7.425947 40 H 5.112961 7.166222 2.511533 5.648129 6.184432 41 H 4.070502 4.330618 4.901801 10.585480 4.386837 42 H 6.984912 5.956881 8.262009 14.806540 6.898223 43 H 6.625578 5.913557 7.425714 14.613678 6.835787 44 H 3.262949 3.967109 4.052267 10.891600 4.125073 45 H 2.528184 4.201303 2.746054 9.134574 3.763262 46 H 5.591814 6.854568 2.958826 9.579593 6.576970 47 H 6.618227 7.837110 3.472621 10.541174 7.685545 48 H 6.028580 6.809862 4.157301 11.270441 6.879825 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325133 1.554211 0.000000 14 C 4.741589 2.544817 1.562845 0.000000 15 C 5.811380 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953196 2.505703 1.501892 2.481009 17 C 7.163182 4.732703 4.781183 3.914677 4.691751 18 C 6.620819 4.331971 4.226437 3.661897 4.345058 19 C 10.283943 8.883726 8.850380 8.888763 9.227558 20 C 7.323157 5.299769 5.225424 4.916013 5.463376 21 C 8.297305 6.323700 6.461970 6.129584 6.763480 22 C 9.169044 7.399767 7.522648 7.323796 7.871662 23 C 9.172324 7.598251 7.554882 7.514455 7.902486 24 C 8.301193 6.773179 6.532760 6.569447 6.830687 25 C 7.334535 5.583039 5.284158 5.209678 5.523114 26 C 3.186989 2.502847 1.520204 2.534761 3.001301 27 C 3.558677 3.558898 2.529422 3.631764 3.688049 28 C 4.185991 4.691687 3.804271 4.784155 4.697497 29 C 4.493381 5.048923 4.347064 5.135736 5.137932 30 C 4.198647 4.366754 3.844404 4.425712 4.665961 31 C 3.550107 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596355 7.553061 33 H 1.080664 2.847370 3.527437 4.801007 5.821617 34 H 4.367847 2.664208 1.921353 2.471336 3.047984 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081402 5.685950 5.839992 4.953252 5.697587 37 H 8.536325 6.468913 6.753568 6.299206 7.052295 38 H 10.000314 8.254370 8.482530 8.257729 8.857435 39 H 8.558310 7.242864 6.880265 7.044924 7.164087 40 H 6.801304 5.117924 4.578768 4.582143 4.735605 41 H 3.866229 3.802878 2.723067 3.875150 3.838119 42 H 5.317320 6.094078 5.431388 6.189476 6.109228 43 H 4.861312 5.049463 4.694528 5.099566 5.379331 44 H 2.727157 1.090495 2.193534 2.810509 4.225313 45 H 3.309753 1.091109 2.181672 2.753608 4.188534 46 H 5.989649 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768927 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716914 3.032128 2.500736 3.716767 1.403224 22 C 5.971891 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451131 2.424764 25 C 4.148632 3.760449 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201495 6.704822 27 C 4.868683 7.214053 6.515480 10.418054 7.307862 28 C 6.128997 8.515351 7.874787 11.750001 8.692423 29 C 6.577151 8.977098 8.523773 12.808451 9.494578 30 C 5.864867 8.202110 7.933818 12.641160 9.044729 31 C 4.514114 6.830389 6.574635 11.406108 7.713062 32 H 6.760683 7.930245 7.035219 8.807466 7.110777 33 H 5.676589 7.563478 7.156862 11.195684 8.010056 34 H 2.411573 4.130463 3.107316 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824472 2.746864 2.727993 4.584371 2.163250 38 H 6.862316 5.077541 4.648186 2.673236 3.408985 39 H 6.175242 5.882382 4.631241 2.673440 3.409785 40 H 3.767089 4.026926 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235672 9.645632 6.838940 42 H 7.644929 10.048612 9.603721 13.823509 10.567167 43 H 6.510230 8.766093 8.639192 13.541787 9.826111 44 H 3.358538 5.079300 4.952742 9.799783 6.063227 45 H 2.559667 3.873053 3.486730 8.044833 4.416087 46 H 2.756277 4.797541 4.168462 8.517324 5.049755 47 H 2.702843 4.532564 4.420773 9.432604 5.596546 48 H 3.435154 5.726781 5.396694 10.188777 6.502491 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967756 8.999352 8.948746 7.848952 6.649164 27 C 8.626413 9.519901 9.267742 8.056528 6.988395 28 C 10.012709 10.904175 10.626537 9.394505 8.353499 29 C 10.779935 11.772544 11.621583 10.443296 9.318883 30 C 10.267466 11.363468 11.376515 10.290893 9.073313 31 C 8.911968 10.034647 10.110561 9.076334 7.823789 32 H 7.870866 8.303511 8.027298 7.276908 6.788522 33 H 9.013808 9.972192 10.032684 9.142580 8.093482 34 H 5.029112 5.919983 5.767524 4.660868 3.470312 35 H 6.798027 8.064151 8.383623 7.524476 6.151318 36 H 2.940065 4.261569 5.278893 5.290527 4.290615 37 H 1.085424 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173516 8.950666 8.566806 7.304547 6.340152 42 H 11.858484 12.838620 12.658134 11.460024 10.359179 43 H 11.003508 12.152394 12.248222 11.207621 9.956462 44 H 7.008765 8.164224 8.485009 7.726923 6.498097 45 H 5.334782 6.432242 6.740326 6.042855 4.862304 46 H 6.414288 7.393184 7.255115 6.088662 4.861365 47 H 6.810865 7.960169 8.092007 7.109729 5.797918 48 H 7.817831 8.910148 8.888493 7.764000 6.487885 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505319 5.409710 6.183888 6.968709 7.043652 33 H 3.030660 3.512071 3.879359 3.860341 3.416330 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762007 4.048220 5.009260 5.062525 4.102167 36 H 7.271774 8.289729 9.586771 10.019101 9.199821 37 H 8.272265 9.072989 10.446407 11.099581 10.462149 38 H 9.974970 10.538948 11.924225 12.763892 12.310527 39 H 8.074743 8.095899 9.377898 10.519141 10.509579 40 H 5.839962 6.066708 7.409623 8.421516 8.264752 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908927 4.961398 4.031805 45 H 3.453183 4.464927 5.683819 6.108720 5.414064 46 H 3.329986 3.685399 4.785851 5.490956 5.257439 47 H 4.009112 4.748892 5.679453 6.002244 5.433258 48 H 2.665061 3.207687 3.966853 4.283288 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361000 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989126 4.939232 0.000000 35 H 2.822374 7.099864 4.712155 3.477652 0.000000 36 H 7.829594 8.735619 8.487382 5.170398 5.219459 37 H 9.082723 8.330946 9.187300 5.557950 6.815584 38 H 10.966896 9.052510 10.808162 6.942223 8.936791 39 H 9.373923 7.330107 9.424446 4.961405 8.060588 40 H 7.073564 6.440809 7.518548 2.702750 5.604249 41 H 3.371261 5.056075 4.098349 3.176404 4.531535 42 H 3.392062 7.725363 4.622343 6.934255 6.071686 43 H 2.137792 7.847879 3.938389 6.552723 4.573020 44 H 2.798014 5.163448 2.683091 3.642088 2.564055 45 H 4.096692 4.614387 3.792527 2.553047 3.056115 46 H 4.259934 7.311402 6.160074 2.614717 3.063811 47 H 4.433112 8.530625 6.745530 3.861261 2.517165 48 H 3.079325 7.764582 5.621798 3.716569 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726921 2.462430 0.000000 39 H 6.304289 4.964000 4.308053 0.000000 40 H 4.757452 4.302352 4.962821 2.477660 0.000000 41 H 8.185043 8.731388 9.990722 7.242122 5.376627 42 H 11.087236 12.184102 13.834459 11.493615 9.442177 43 H 9.715361 11.115013 13.068766 11.478059 9.187949 44 H 5.965132 7.011284 8.965119 8.253667 6.074910 45 H 4.771745 5.428784 7.244237 6.627712 4.575789 46 H 5.813794 6.860503 8.424264 6.308064 3.967223 47 H 5.432615 7.011649 8.900192 7.514950 5.116649 48 H 6.732037 8.111480 9.907128 8.017529 5.634202 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958045 4.510629 0.000000 45 H 4.539421 7.164354 6.068055 1.773115 0.000000 46 H 3.523768 6.454825 6.092445 4.758596 4.400916 47 H 4.916921 6.925442 6.014078 4.910572 4.845286 48 H 3.563209 5.188126 4.585723 4.419877 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431090851 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887004621 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000011 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1301. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2390 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1301. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3335 928. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000333 -0.000002984 -0.000001851 2 9 -0.000000555 -0.000001605 -0.000000995 3 9 0.000002125 0.000002579 0.000001279 4 8 0.000000603 0.000000861 0.000000403 5 7 -0.000001989 0.000000582 0.000000902 6 7 -0.000002400 0.000001516 0.000001133 7 7 -0.000002659 0.000002246 0.000001772 8 7 0.000000361 -0.000000928 -0.000000602 9 7 0.000000190 0.000002027 0.000001317 10 6 -0.000002745 0.000002265 0.000002017 11 6 -0.000002578 0.000000988 0.000001194 12 6 -0.000001302 -0.000000293 0.000000010 13 6 0.000000067 -0.000000158 -0.000000144 14 6 0.000000758 -0.000001259 -0.000001006 15 6 0.000002269 -0.000001196 -0.000001126 16 6 0.000000482 -0.000001720 -0.000001025 17 6 -0.000000322 -0.000002578 -0.000001560 18 6 0.000000097 -0.000001314 -0.000000947 19 6 -0.000000025 0.000001561 0.000000768 20 6 0.000000025 -0.000000620 -0.000000449 21 6 -0.000000698 -0.000001036 -0.000000535 22 6 -0.000000621 -0.000000362 -0.000000105 23 6 0.000000213 0.000000693 0.000000519 24 6 0.000000809 0.000001139 0.000000667 25 6 0.000000769 0.000000463 0.000000140 26 6 0.000000552 0.000000134 0.000000008 27 6 0.000001137 0.000001214 0.000000616 28 6 0.000001442 0.000001561 0.000000721 29 6 0.000001115 0.000000800 0.000000330 30 6 0.000000417 -0.000000268 -0.000000205 31 6 0.000000196 -0.000000558 -0.000000451 32 1 -0.000002984 0.000003078 0.000002440 33 1 -0.000002319 0.000000702 0.000000778 34 1 0.000000582 0.000000448 0.000000177 35 1 0.000000347 -0.000002028 -0.000001316 36 1 -0.000000713 -0.000003111 -0.000001865 37 1 -0.000001292 -0.000001862 -0.000000949 38 1 -0.000001232 -0.000000625 -0.000000191 39 1 0.000001391 0.000002001 0.000001016 40 1 0.000001350 0.000000742 0.000000258 41 1 0.000001458 0.000001816 0.000000915 42 1 0.000001357 0.000001082 0.000000458 43 1 0.000000143 -0.000000872 -0.000000573 44 1 -0.000001849 -0.000001089 -0.000000302 45 1 -0.000001698 -0.000000619 -0.000000149 46 1 0.000002726 -0.000000454 -0.000000739 47 1 0.000002736 -0.000001960 -0.000001695 48 1 0.000002598 -0.000000998 -0.000001059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003111 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 0.000000187 RMS 0.000000045 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= 1.50D-11 DEPred=-8.27D-12 R=-1.82D+00 Trust test=-1.82D+00 RLast= 5.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-3.26186735D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278080D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 -0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 -0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89459 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 -0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00000 -0.00000 2.59040 D16 0.54158 -0.00000 0.00000 -0.00000 -0.00000 0.54157 D17 1.48100 0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70724 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94594 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10195 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06660 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09438 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86784 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00002 0.00002 2.85479 D74 -0.28468 0.00000 0.00000 0.00002 0.00002 -0.28465 D75 -0.29985 0.00000 0.00000 0.00002 0.00002 -0.29982 D76 2.84389 0.00000 0.00000 0.00002 0.00002 2.84391 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02811 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.588277D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995287 7.984988 6.706999 2 9 0 -2.013255 10.796961 2.824108 3 9 0 2.464998 9.474903 0.055335 4 8 0 1.049348 8.394185 4.508633 5 7 0 1.082634 11.161255 5.094714 6 7 0 2.109831 10.877143 5.921980 7 7 0 2.698305 12.493208 4.451688 8 7 0 -0.529510 7.361456 6.476907 9 7 0 3.814725 4.262548 11.911973 10 6 0 3.050889 11.702711 5.498307 11 6 0 1.451416 12.117198 4.223883 12 6 0 -0.144335 10.404385 5.144986 13 6 0 -0.083829 9.167763 4.205478 14 6 0 -1.387562 8.322387 4.373127 15 6 0 -1.376800 7.100109 3.447923 16 6 0 -1.519751 7.874609 5.800607 17 6 0 -2.201349 7.297030 8.062448 18 6 0 -0.888214 7.035639 7.764944 19 6 0 3.015741 4.734972 11.210635 20 6 0 0.111599 6.450097 8.664308 21 6 0 -0.089926 6.416668 10.052583 22 6 0 0.857128 5.851873 10.892019 23 6 0 2.034205 5.314809 10.349167 24 6 0 2.251434 5.349840 8.964347 25 6 0 1.294785 5.913952 8.134135 26 6 0 0.063572 9.644276 2.769432 27 6 0 1.204417 9.322824 2.034223 28 6 0 1.351653 9.799481 0.739529 29 6 0 0.395579 10.598719 0.128776 30 6 0 -0.747998 10.925734 0.851696 31 6 0 -0.893005 10.448037 2.145214 32 1 0 4.024834 11.739388 5.967471 33 1 0 0.788549 12.504017 3.463086 34 1 0 0.848972 7.941035 5.352918 35 1 0 -2.242250 8.957270 4.125860 36 1 0 -2.739494 7.104870 8.980147 37 1 0 -0.985613 6.851341 10.484962 38 1 0 0.697361 5.831368 11.965101 39 1 0 3.163195 4.933187 8.548634 40 1 0 1.454082 5.936159 7.061431 41 1 0 1.973100 8.705229 2.482052 42 1 0 0.544970 10.954413 -0.884951 43 1 0 -1.528245 11.547352 0.425292 44 1 0 -0.975340 11.056837 4.874955 45 1 0 -0.275451 10.079371 6.178278 46 1 0 -0.498784 6.482918 3.651679 47 1 0 -2.274111 6.495440 3.601929 48 1 0 -1.346567 7.413059 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893712 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621615 4.241520 4.796236 0.000000 5 N 5.414571 3.856539 5.490906 2.828653 0.000000 6 N 5.919716 5.157818 6.042347 3.047500 1.349156 7 N 7.604437 5.265460 5.337839 4.418631 2.190427 8 N 2.553779 5.229448 7.393939 2.726430 4.352923 9 N 9.344761 12.619556 13.021915 8.917801 10.076284 10 C 7.199906 5.798041 5.910359 3.991487 2.080886 11 C 6.558520 3.963123 5.038439 3.755472 1.344683 12 C 4.052319 3.005570 5.794576 2.422959 1.442509 13 C 4.016609 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900325 2.441730 3.831674 15 C 3.744875 3.802753 5.648780 2.947190 5.025300 16 C 1.735205 4.200385 7.172679 2.922230 4.251204 17 C 1.714895 6.302784 9.520072 4.939674 5.875731 18 C 2.541705 6.310714 8.753977 4.025339 5.294816 19 C 8.183996 11.505318 12.133054 7.885010 9.079565 20 C 3.979910 7.584073 9.423501 4.682786 5.989985 21 C 4.700391 8.668161 10.762222 5.995323 6.961786 22 C 6.075004 9.888589 11.538862 6.873713 7.864423 23 C 6.759514 10.151967 11.111028 6.675652 7.918061 24 C 6.290286 9.249931 9.819993 5.528692 7.079032 25 C 4.972989 7.936202 8.905997 4.399552 6.067724 26 C 5.254930 2.375896 3.627928 2.357817 2.957473 27 C 6.423563 3.626350 2.351210 2.647475 3.572291 28 C 7.602563 4.082040 1.346480 4.033905 4.571043 29 C 7.848731 3.620304 2.356024 4.946770 5.044703 30 C 6.926967 2.346885 3.614200 4.797122 4.627082 31 C 5.594290 1.355584 4.073177 3.684670 3.620964 32 H 7.995281 6.872221 6.520302 4.708728 3.122896 33 H 6.727705 3.342520 4.857858 4.248754 2.133473 34 H 4.076002 4.769019 5.747059 0.978935 3.238994 35 H 2.859139 2.265272 6.244622 3.361279 4.105008 36 H 2.450966 7.214968 10.599814 6.001008 6.794079 37 H 4.426844 8.678286 11.294553 6.499073 7.204706 38 H 6.776530 10.749991 12.579445 7.892455 8.703927 39 H 7.115617 9.692764 9.656645 5.724374 7.419375 40 H 4.911232 7.321525 7.913915 3.566859 5.595318 41 H 6.561539 4.514795 2.592937 2.248799 3.694725 42 H 8.887553 4.508484 2.599922 5.991653 6.007350 43 H 7.369023 2.559813 4.514188 5.767159 5.363699 44 H 4.107655 2.313174 6.129207 3.365007 2.072307 45 H 3.473254 3.845173 6.735420 2.717106 2.046700 46 H 4.221815 4.646447 5.538021 2.604616 5.144907 47 H 3.518567 4.379056 6.626815 3.933538 5.938516 48 H 4.646173 3.474806 4.927618 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431040 6.391805 0.000000 9 N 9.085127 11.164497 7.616794 0.000000 10 C 1.321610 1.358165 5.711691 9.852644 0.000000 11 C 2.203357 1.322124 5.622923 11.242219 2.086688 12 C 2.430738 3.595059 3.343918 9.959338 3.466979 13 C 3.268104 4.342750 2.936113 9.932266 4.233654 14 C 4.599726 5.839197 2.466887 10.018996 5.691438 15 C 5.704694 6.833706 3.156096 10.326849 6.707641 16 C 4.712092 6.398675 1.304333 8.879888 5.969632 17 C 5.998756 8.002778 2.305024 7.760159 7.319210 18 C 5.209793 7.322967 1.376178 6.856057 6.514272 19 C 8.155784 10.294385 6.471121 1.163372 9.010068 20 C 5.577816 7.807458 2.454857 5.389419 6.800952 21 C 6.465032 8.721731 3.724422 4.831549 7.651693 22 C 7.178015 9.432663 4.867733 3.509079 8.254516 23 C 7.109519 9.314005 5.075017 2.592271 8.085158 24 C 6.310874 8.461176 4.238821 3.509214 7.280902 25 C 5.494651 7.669218 2.858273 4.832110 6.598578 26 C 3.955465 4.229447 4.394130 11.252564 4.539601 27 C 4.283730 4.257602 5.156638 11.401318 4.590555 28 C 5.347335 4.780143 6.511547 12.710147 5.399597 29 C 6.047925 5.251591 7.185710 13.808742 6.091086 30 C 5.820424 5.224359 6.662943 13.694751 6.051961 31 C 4.844081 4.732869 5.331292 12.482491 5.326512 32 H 2.100660 2.150703 6.337812 9.554286 1.081679 33 H 3.230893 2.150493 6.104615 12.184549 3.146808 34 H 3.245663 4.995451 1.870688 8.083820 4.361167 35 H 5.084543 6.084251 3.317759 10.924785 6.118691 36 H 6.862826 8.894424 3.349041 7.722188 8.172631 37 H 6.827127 9.044463 4.066049 5.637504 8.043375 38 H 7.998389 10.238909 5.828092 3.490270 9.046060 39 H 6.583274 8.611330 4.881047 3.490887 7.425871 40 H 5.112894 7.166153 2.511529 5.648129 6.184358 41 H 4.070505 4.330610 4.901800 10.585480 4.386835 42 H 6.984918 5.956884 8.262009 14.806539 6.898229 43 H 6.625584 5.913563 7.425715 14.613676 6.835794 44 H 3.262949 3.967113 4.052265 10.891589 4.125075 45 H 2.528181 4.201303 2.746049 9.134562 3.763261 46 H 5.591811 6.854559 2.958832 9.579606 6.576964 47 H 6.618226 7.837106 3.472624 10.541184 7.685541 48 H 6.028582 6.809859 4.157304 11.270451 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325129 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811376 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953198 2.505704 1.501892 2.481009 17 C 7.163189 4.732709 4.781186 3.914677 4.691748 18 C 6.620817 4.331972 4.226438 3.661898 4.345060 19 C 10.283924 8.883717 8.850378 8.888765 9.227567 20 C 7.323149 5.299766 5.225425 4.916014 5.463380 21 C 8.297320 6.323713 6.461981 6.129588 6.763481 22 C 9.169052 7.399776 7.522656 7.323799 7.871664 23 C 9.172308 7.598244 7.554881 7.514457 7.902494 24 C 8.301154 6.773157 6.532749 6.569446 6.830699 25 C 7.334498 5.583016 5.284147 5.209676 5.523126 26 C 3.186987 2.502848 1.520204 2.534761 3.001300 27 C 3.558672 3.558898 2.529422 3.631763 3.688047 28 C 4.185988 4.691689 3.804271 4.784154 4.697495 29 C 4.493381 5.048925 4.347065 5.135736 5.137931 30 C 4.198650 4.366756 3.844404 4.425712 4.665961 31 C 3.550109 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596352 7.553058 33 H 1.080664 2.847370 3.527433 4.801006 5.821613 34 H 4.367837 2.664205 1.921353 2.471337 3.047987 35 H 4.861885 2.744815 2.170122 1.093028 2.158158 36 H 8.081411 5.685957 5.839995 4.953252 5.697583 37 H 8.536362 6.468942 6.753587 6.299212 7.052293 38 H 10.000336 8.254387 8.482543 8.257733 8.857436 39 H 8.558251 7.242829 6.880247 7.044922 7.164102 40 H 6.801245 5.117885 4.578744 4.582140 4.735622 41 H 3.866221 3.802878 2.723067 3.875149 3.838117 42 H 5.317321 6.094081 5.431388 6.189476 6.109227 43 H 4.861317 5.049465 4.694528 5.099568 5.379331 44 H 2.727160 1.090495 2.193534 2.810511 4.225315 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989642 4.211117 2.772593 2.166578 1.092407 47 H 6.772779 4.711350 3.507551 2.172200 1.092936 48 H 5.768925 4.233533 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716916 3.032125 2.500736 3.716767 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314474 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760037 2.451131 2.424764 25 C 4.148632 3.760452 2.481929 3.717060 1.403020 26 C 3.850540 6.217350 5.715420 10.201494 6.704823 27 C 4.868683 7.214054 6.515481 10.418053 7.307862 28 C 6.128997 8.515352 7.874788 11.750000 8.692424 29 C 6.577152 8.977100 8.523774 12.808450 9.494578 30 C 5.864869 8.202113 7.933820 12.641159 9.044730 31 C 4.514116 6.830393 6.574637 11.406107 7.713063 32 H 6.760680 7.930247 7.035212 8.807434 7.110762 33 H 5.676590 7.563486 7.156862 11.195668 8.010052 34 H 2.411574 4.130466 3.107318 7.020440 3.705660 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611673 2.942314 37 H 4.824476 2.746858 2.727994 4.584370 2.163250 38 H 6.862318 5.077538 4.648186 2.673236 3.408985 39 H 6.175241 5.882386 4.631241 2.673440 3.409786 40 H 3.767088 4.026932 2.681443 4.593204 2.153046 41 H 4.889043 7.109842 6.235671 9.645631 6.838940 42 H 7.644930 10.048614 9.603723 13.823508 10.567167 43 H 6.510233 8.766097 8.639195 13.541786 9.826112 44 H 3.358540 5.079306 4.952743 9.799773 6.063224 45 H 2.559667 3.873060 3.486731 8.044822 4.416082 46 H 2.756278 4.797539 4.168465 8.517336 5.049762 47 H 2.702841 4.532557 4.420772 9.432613 5.596548 48 H 3.435153 5.726778 5.396696 10.188787 6.502496 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967767 8.999360 8.948746 7.848942 6.649154 27 C 8.626423 9.519910 9.267741 8.056517 6.988384 28 C 10.012719 10.904184 10.626537 9.394495 8.353488 29 C 10.779945 11.772552 11.621583 10.443287 9.318873 30 C 10.267476 11.363477 11.376515 10.290884 9.073304 31 C 8.911979 10.034655 10.110560 9.076326 7.823780 32 H 7.870879 8.303516 8.027271 7.276850 6.788469 33 H 9.013823 9.972201 10.032671 9.142547 8.093450 34 H 5.029123 5.919992 5.767524 4.660859 3.470300 35 H 6.798030 8.064153 8.383623 7.524474 6.151315 36 H 2.940060 4.261567 5.278896 5.290533 4.290621 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413705 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173526 8.950675 8.566806 7.304536 6.340140 42 H 11.858494 12.838629 12.658134 11.460014 10.359169 43 H 11.003518 12.152402 12.248222 11.207613 9.956453 44 H 7.008777 8.164231 8.485001 7.726902 6.498076 45 H 5.334796 6.432250 6.740317 6.042830 4.862277 46 H 6.414291 7.393189 7.255126 6.088678 4.861381 47 H 6.810860 7.960167 8.092014 7.109745 5.797934 48 H 7.817833 8.910153 8.888502 7.764011 6.487895 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505320 5.409712 6.183892 6.968714 7.043658 33 H 3.030655 3.512063 3.879351 3.860338 3.416330 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062527 4.102169 36 H 7.271777 8.289730 9.586772 10.019103 9.199825 37 H 8.272284 9.073007 10.446426 11.099600 10.462168 38 H 9.974983 10.538962 11.924240 12.763906 12.310541 39 H 8.074726 8.095881 9.377879 10.519123 10.509563 40 H 5.839941 6.066685 7.409602 8.421497 8.264734 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978429 4.908929 4.961401 4.031809 45 H 3.453184 4.464927 5.683819 6.108722 5.414066 46 H 3.329983 3.685394 4.785846 5.490952 5.257436 47 H 4.009112 4.748890 5.679452 6.002244 5.433259 48 H 2.665062 3.207687 3.966852 4.283287 3.885555 31 32 33 34 35 31 C 0.000000 32 H 6.361004 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989114 4.939223 0.000000 35 H 2.822377 7.099864 4.712158 3.477652 0.000000 36 H 7.829598 8.735623 8.487393 5.170401 5.219458 37 H 9.082742 8.330985 9.187336 5.557968 6.815590 38 H 10.966909 9.052533 10.808184 6.942236 8.936794 39 H 9.373906 7.330020 9.424394 4.961388 8.060584 40 H 7.073546 6.440729 7.518497 2.702721 5.604245 41 H 3.371261 5.056074 4.098339 3.176402 4.531535 42 H 3.392062 7.725370 4.622340 6.934254 6.071688 43 H 2.137792 7.847886 3.938392 6.552724 4.573022 44 H 2.798017 5.163449 2.683097 3.642086 2.564057 45 H 4.096693 4.614385 3.792529 2.553043 3.056114 46 H 4.259932 7.311395 6.160067 2.614721 3.063811 47 H 4.433114 8.530621 6.745529 3.861264 2.517166 48 H 3.079325 7.764581 5.621795 3.716573 2.482325 36 37 38 39 40 36 H 0.000000 37 H 2.324833 0.000000 38 H 4.726916 2.462429 0.000000 39 H 6.304296 4.963999 4.308053 0.000000 40 H 4.757461 4.302352 4.962821 2.477659 0.000000 41 H 8.185043 8.731406 9.990736 7.242102 5.376601 42 H 11.087238 12.184121 13.834474 11.493598 9.442158 43 H 9.715365 11.115032 13.068779 11.478043 9.187933 44 H 5.965139 7.011311 8.965134 8.253634 6.074876 45 H 4.771754 5.428815 7.244254 6.627675 4.575746 46 H 5.813791 6.860502 8.424266 6.308084 3.967246 47 H 5.432607 7.011636 8.900185 7.514973 5.116676 48 H 6.732033 8.111480 9.907130 8.017544 5.634217 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510633 0.000000 45 H 4.539420 7.164356 6.068057 1.773115 0.000000 46 H 3.523763 6.454820 6.092443 4.758597 4.400915 47 H 4.916919 6.925442 6.014080 4.910575 4.845284 48 H 3.563209 5.188125 4.585722 4.419879 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432759389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888673175 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000009 -0.000007 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 965. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 1629 133. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 965. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2579 479. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000082 -0.000003062 -0.000001923 2 9 -0.000000476 -0.000001652 -0.000000896 3 9 0.000002079 0.000002600 0.000001298 4 8 0.000000618 0.000000630 0.000000314 5 7 -0.000002048 0.000000753 0.000000668 6 7 -0.000002155 0.000001402 0.000001416 7 7 -0.000003018 0.000002089 0.000001902 8 7 0.000000515 -0.000000842 -0.000000632 9 7 0.000000130 0.000002060 0.000001252 10 6 -0.000002715 0.000002333 0.000001850 11 6 -0.000002255 0.000001289 0.000001048 12 6 -0.000001570 -0.000000421 0.000000032 13 6 0.000000238 -0.000000206 -0.000000124 14 6 0.000000734 -0.000001390 -0.000000909 15 6 0.000002346 -0.000001142 -0.000001124 16 6 0.000000253 -0.000001511 -0.000001180 17 6 -0.000000422 -0.000002488 -0.000001503 18 6 -0.000000034 -0.000001419 -0.000000847 19 6 0.000000189 0.000001428 0.000000970 20 6 0.000000047 -0.000000682 -0.000000354 21 6 -0.000000677 -0.000000988 -0.000000500 22 6 -0.000000639 -0.000000323 -0.000000108 23 6 0.000000014 0.000000793 0.000000448 24 6 0.000000822 0.000001134 0.000000546 25 6 0.000000817 0.000000396 0.000000141 26 6 0.000000437 0.000000184 0.000000022 27 6 0.000001192 0.000001253 0.000000552 28 6 0.000001522 0.000001496 0.000000744 29 6 0.000001089 0.000000833 0.000000323 30 6 0.000000457 -0.000000262 -0.000000285 31 6 0.000000115 -0.000000606 -0.000000311 32 1 -0.000003051 0.000003078 0.000002457 33 1 -0.000002310 0.000000631 0.000000840 34 1 0.000000534 0.000000463 0.000000217 35 1 0.000000353 -0.000001992 -0.000001345 36 1 -0.000000662 -0.000003144 -0.000001855 37 1 -0.000001292 -0.000001815 -0.000000960 38 1 -0.000001214 -0.000000605 -0.000000194 39 1 0.000001387 0.000001954 0.000001013 40 1 0.000001328 0.000000721 0.000000205 41 1 0.000001450 0.000001828 0.000000905 42 1 0.000001355 0.000001083 0.000000456 43 1 0.000000139 -0.000000872 -0.000000581 44 1 -0.000001840 -0.000000983 -0.000000406 45 1 -0.000001741 -0.000000610 -0.000000065 46 1 0.000002706 -0.000000454 -0.000000745 47 1 0.000002730 -0.000001962 -0.000001703 48 1 0.000002602 -0.000000999 -0.000001073 ------------------------------------------------------------------- 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 0.000000180 RMS 0.000000042 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= -1.14D-11 DEPred=-8.59D-12 R= 1.32D+00 Trust test= 1.32D+00 RLast= 5.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-3.06585169D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278071D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89459 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59041 D16 0.54157 0.00000 0.00000 0.00000 0.00000 0.54158 D17 1.48099 -0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94594 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10195 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06660 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09438 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14163 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80525 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81010 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27574 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86784 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28465 -0.00000 0.00000 -0.00002 -0.00002 -0.28468 D75 -0.29982 -0.00000 0.00000 -0.00002 -0.00002 -0.29985 D76 2.84391 -0.00000 0.00000 -0.00002 -0.00002 2.84389 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02811 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.235019D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995282 7.984995 6.707001 2 9 0 -2.013256 10.796953 2.824107 3 9 0 2.465007 9.474911 0.055340 4 8 0 1.049351 8.394186 4.508636 5 7 0 1.082627 11.161262 5.094712 6 7 0 2.109826 10.877155 5.921977 7 7 0 2.698286 12.493230 4.451690 8 7 0 -0.529508 7.361454 6.476907 9 7 0 3.814718 4.262526 11.911967 10 6 0 3.050877 11.702732 5.498305 11 6 0 1.451400 12.117211 4.223885 12 6 0 -0.144339 10.404386 5.144985 13 6 0 -0.083826 9.167762 4.205479 14 6 0 -1.387558 8.322384 4.373126 15 6 0 -1.376790 7.100104 3.447924 16 6 0 -1.519748 7.874608 5.800607 17 6 0 -2.201344 7.297038 8.062450 18 6 0 -0.888212 7.035641 7.764945 19 6 0 3.015735 4.734955 11.210631 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089911 6.416695 10.052586 22 6 0 0.857142 5.851894 10.892021 23 6 0 2.034202 5.314798 10.349164 24 6 0 2.251416 5.349801 8.964341 25 6 0 1.294770 5.913918 8.134130 26 6 0 0.063575 9.644275 2.769433 27 6 0 1.204423 9.322828 2.034226 28 6 0 1.351659 9.799484 0.739532 29 6 0 0.395583 10.598719 0.128778 30 6 0 -0.747996 10.925729 0.851695 31 6 0 -0.893003 10.448033 2.145213 32 1 0 4.024822 11.739416 5.967470 33 1 0 0.788529 12.504027 3.463089 34 1 0 0.848974 7.941035 5.352921 35 1 0 -2.242247 8.957263 4.125856 36 1 0 -2.739489 7.104880 8.980151 37 1 0 -0.985583 6.851394 10.484967 38 1 0 0.697386 5.831411 11.965105 39 1 0 3.163165 4.933123 8.548625 40 1 0 1.454054 5.936105 7.061424 41 1 0 1.973108 8.705235 2.482057 42 1 0 0.544974 10.954413 -0.884949 43 1 0 -1.528244 11.547344 0.425290 44 1 0 -0.975346 11.056834 4.874950 45 1 0 -0.275455 10.079374 6.178278 46 1 0 -0.498774 6.482914 3.651685 47 1 0 -2.274101 6.495434 3.601927 48 1 0 -1.346554 7.413053 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893705 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621612 4.241520 4.796238 0.000000 5 N 5.414562 3.856535 5.490904 2.828657 0.000000 6 N 5.919711 5.157814 6.042341 3.047504 1.349156 7 N 7.604428 5.265455 5.337843 4.418641 2.190427 8 N 2.553779 5.229446 7.393939 2.726430 4.352928 9 N 9.344760 12.619557 13.021916 8.917801 10.076301 10 C 7.199900 5.798036 5.910356 3.991495 2.080886 11 C 6.558510 3.963118 5.038444 3.755482 1.344683 12 C 4.052310 3.005568 5.794575 2.422961 1.442510 13 C 4.016605 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900326 2.441730 3.831674 15 C 3.744880 3.802752 5.648782 2.947188 5.025300 16 C 1.735204 4.200381 7.172680 2.922229 4.251204 17 C 1.714895 6.302779 9.520073 4.939671 5.875726 18 C 2.541705 6.310711 8.753978 4.025337 5.294818 19 C 8.183995 11.505319 12.133055 7.885010 9.079581 20 C 3.979910 7.584071 9.423501 4.682785 5.989992 21 C 4.700392 8.668150 10.762213 5.995312 6.961772 22 C 6.075005 9.888581 11.538854 6.873703 7.864415 23 C 6.759512 10.151967 11.111029 6.675652 7.918074 24 C 6.290284 9.249939 9.820003 5.528702 7.079066 25 C 4.972987 7.936209 8.906008 4.399564 6.067758 26 C 5.254927 2.375896 3.627928 2.357818 2.957472 27 C 6.423562 3.626350 2.351210 2.647476 3.572290 28 C 7.602562 4.082040 1.346480 4.033906 4.571040 29 C 7.848728 3.620304 2.356024 4.946771 5.044699 30 C 6.926963 2.346885 3.614200 4.797123 4.627078 31 C 5.594286 1.355584 4.073177 3.684670 3.620960 32 H 7.995276 6.872216 6.520298 4.708735 3.122896 33 H 6.727692 3.342514 4.857867 4.248763 2.133473 34 H 4.075999 4.769018 5.747061 0.978935 3.239001 35 H 2.859139 2.265269 6.244622 3.361279 4.105007 36 H 2.450968 7.214963 10.599815 6.001005 6.794073 37 H 4.426846 8.678267 11.294536 6.499053 7.204672 38 H 6.776532 10.749978 12.579431 7.892441 8.703908 39 H 7.115614 9.692778 9.656664 5.724393 7.419425 40 H 4.911228 7.321540 7.913937 3.566886 5.595371 41 H 6.561539 4.514795 2.592937 2.248800 3.694725 42 H 8.887551 4.508484 2.599922 5.991654 6.007346 43 H 7.369018 2.559814 4.514188 5.767159 5.363694 44 H 4.107645 2.313170 6.129204 3.365008 2.072306 45 H 3.473245 3.845170 6.735420 2.717108 2.046701 46 H 4.221819 4.646447 5.538027 2.604615 5.144909 47 H 3.518576 4.379054 6.626817 3.933537 5.938517 48 H 4.646178 3.474806 4.927619 3.338423 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431048 6.391814 0.000000 9 N 9.085150 11.164526 7.616793 0.000000 10 C 1.321610 1.358165 5.711700 9.852673 0.000000 11 C 2.203357 1.322123 5.622929 11.242240 2.086688 12 C 2.430738 3.595058 3.343920 9.959348 3.466979 13 C 3.268104 4.342754 2.936113 9.932268 4.233656 14 C 4.599728 5.839200 2.466886 10.018994 5.691440 15 C 5.704695 6.833710 3.156093 10.326840 6.707644 16 C 4.712095 6.398677 1.304333 8.879887 5.969635 17 C 5.998755 8.002773 2.305024 7.760158 7.319208 18 C 5.209798 7.322971 1.376178 6.856056 6.514278 19 C 8.155805 10.294411 6.471120 1.163372 9.010096 20 C 5.577827 7.807469 2.454856 5.389419 6.800965 21 C 6.465020 8.721717 3.724419 4.831549 7.651680 22 C 7.178008 9.432657 4.867731 3.509080 8.254511 23 C 7.109537 9.314027 5.075016 2.592271 8.085182 24 C 6.310917 8.461223 4.238822 3.509214 7.280953 25 C 5.494694 7.669262 2.858276 4.832110 6.598625 26 C 3.955461 4.229449 4.394130 11.252565 4.539600 27 C 4.283726 4.257607 5.156638 11.401319 4.590554 28 C 5.347329 4.780145 6.511547 12.710148 5.399594 29 C 6.047919 5.251589 7.185709 13.808743 6.091080 30 C 5.820418 5.224355 6.662942 13.694753 6.051955 31 C 4.844077 4.732867 5.331291 12.482492 5.326508 32 H 2.100660 2.150703 6.337823 9.554322 1.081679 33 H 3.230893 2.150493 6.104620 12.184568 3.146808 34 H 3.245670 4.995463 1.870687 8.083820 4.361178 35 H 5.084544 6.084250 3.317759 10.924785 6.118691 36 H 6.862823 8.894418 3.349041 7.722186 8.172627 37 H 6.827092 9.044426 4.066044 5.637505 8.043338 38 H 7.998369 10.238888 5.828089 3.490270 9.046039 39 H 6.583337 8.611400 4.881049 3.490887 7.425946 40 H 5.112960 7.166221 2.511533 5.648129 6.184430 41 H 4.070502 4.330618 4.901802 10.585481 4.386837 42 H 6.984911 5.956881 8.262009 14.806540 6.898222 43 H 6.625578 5.913557 7.425713 14.613678 6.835787 44 H 3.262949 3.967109 4.052267 10.891599 4.125073 45 H 2.528184 4.201303 2.746054 9.134573 3.763262 46 H 5.591814 6.854568 2.958827 9.579593 6.576970 47 H 6.618227 7.837110 3.472622 10.541174 7.685545 48 H 6.028580 6.809862 4.157301 11.270441 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325133 1.554211 0.000000 14 C 4.741589 2.544817 1.562845 0.000000 15 C 5.811380 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953196 2.505703 1.501892 2.481009 17 C 7.163183 4.732703 4.781183 3.914677 4.691751 18 C 6.620819 4.331971 4.226437 3.661897 4.345058 19 C 10.283943 8.883725 8.850379 8.888763 9.227558 20 C 7.323157 5.299769 5.225424 4.916013 5.463376 21 C 8.297306 6.323700 6.461970 6.129584 6.763480 22 C 9.169045 7.399768 7.522648 7.323796 7.871662 23 C 9.172324 7.598251 7.554882 7.514455 7.902487 24 C 8.301193 6.773179 6.532759 6.569447 6.830688 25 C 7.334535 5.583039 5.284158 5.209678 5.523115 26 C 3.186989 2.502847 1.520204 2.534761 3.001301 27 C 3.558677 3.558898 2.529422 3.631764 3.688049 28 C 4.185991 4.691687 3.804271 4.784155 4.697497 29 C 4.493381 5.048923 4.347064 5.135736 5.137932 30 C 4.198647 4.366754 3.844404 4.425711 4.665961 31 C 3.550107 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596355 7.553061 33 H 1.080664 2.847370 3.527437 4.801007 5.821617 34 H 4.367847 2.664208 1.921353 2.471336 3.047984 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081403 5.685951 5.839992 4.953252 5.697587 37 H 8.536327 6.468914 6.753569 6.299206 7.052295 38 H 10.000316 8.254370 8.482530 8.257729 8.857435 39 H 8.558309 7.242863 6.880264 7.044924 7.164087 40 H 6.801303 5.117923 4.578767 4.582143 4.735605 41 H 3.866229 3.802878 2.723067 3.875150 3.838119 42 H 5.317320 6.094078 5.431388 6.189476 6.109228 43 H 4.861312 5.049463 4.694528 5.099566 5.379331 44 H 2.727156 1.090495 2.193534 2.810509 4.225313 45 H 3.309753 1.091109 2.181672 2.753609 4.188534 46 H 5.989649 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768927 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716914 3.032128 2.500736 3.716767 1.403224 22 C 5.971891 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451130 2.424764 25 C 4.148632 3.760449 2.481928 3.717060 1.403020 26 C 3.850539 6.217348 5.715418 10.201495 6.704822 27 C 4.868683 7.214053 6.515480 10.418054 7.307862 28 C 6.128997 8.515351 7.874787 11.750001 8.692424 29 C 6.577151 8.977098 8.523773 12.808451 9.494578 30 C 5.864867 8.202110 7.933818 12.641160 9.044729 31 C 4.514114 6.830389 6.574635 11.406108 7.713062 32 H 6.760684 7.930247 7.035220 8.807467 7.110778 33 H 5.676589 7.563478 7.156862 11.195684 8.010057 34 H 2.411573 4.130463 3.107316 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824472 2.746864 2.727993 4.584371 2.163250 38 H 6.862316 5.077540 4.648186 2.673236 3.408985 39 H 6.175242 5.882382 4.631241 2.673440 3.409785 40 H 3.767089 4.026926 2.681442 4.593204 2.153046 41 H 4.889045 7.109843 6.235672 9.645632 6.838940 42 H 7.644929 10.048613 9.603721 13.823509 10.567167 43 H 6.510230 8.766093 8.639192 13.541787 9.826111 44 H 3.358538 5.079300 4.952742 9.799783 6.063227 45 H 2.559667 3.873054 3.486731 8.044833 4.416087 46 H 2.756277 4.797541 4.168462 8.517324 5.049755 47 H 2.702843 4.532563 4.420773 9.432605 5.596546 48 H 3.435154 5.726781 5.396694 10.188778 6.502491 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967757 8.999352 8.948746 7.848951 6.649164 27 C 8.626414 9.519902 9.267742 8.056527 6.988395 28 C 10.012710 10.904176 10.626537 9.394505 8.353499 29 C 10.779935 11.772544 11.621583 10.443296 9.318882 30 C 10.267466 11.363468 11.376515 10.290893 9.073313 31 C 8.911969 10.034647 10.110561 9.076334 7.823789 32 H 7.870868 8.303512 8.027299 7.276908 6.788522 33 H 9.013809 9.972192 10.032684 9.142580 8.093482 34 H 5.029112 5.919984 5.767524 4.660868 3.470312 35 H 6.798027 8.064151 8.383623 7.524476 6.151317 36 H 2.940065 4.261569 5.278893 5.290527 4.290616 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173517 8.950667 8.566807 7.304547 6.340152 42 H 11.858484 12.838621 12.658134 11.460024 10.359179 43 H 11.003509 12.152394 12.248222 11.207621 9.956461 44 H 7.008766 8.164224 8.485009 7.726923 6.498097 45 H 5.334783 6.432242 6.740326 6.042854 4.862303 46 H 6.414288 7.393184 7.255115 6.088662 4.861366 47 H 6.810865 7.960169 8.092007 7.109730 5.797919 48 H 7.817831 8.910148 8.888494 7.764000 6.487885 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505319 5.409710 6.183888 6.968708 7.043652 33 H 3.030660 3.512072 3.879359 3.860341 3.416330 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762007 4.048220 5.009260 5.062525 4.102166 36 H 7.271775 8.289729 9.586771 10.019101 9.199822 37 H 8.272266 9.072990 10.446408 11.099582 10.462150 38 H 9.974970 10.538949 11.924226 12.763893 12.310527 39 H 8.074743 8.095899 9.377897 10.519141 10.509579 40 H 5.839961 6.066707 7.409622 8.421515 8.264751 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961398 4.031805 45 H 3.453183 4.464927 5.683819 6.108720 5.414064 46 H 3.329986 3.685399 4.785851 5.490956 5.257438 47 H 4.009112 4.748892 5.679453 6.002244 5.433258 48 H 2.665061 3.207687 3.966853 4.283288 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361000 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989126 4.939232 0.000000 35 H 2.822374 7.099864 4.712154 3.477652 0.000000 36 H 7.829594 8.735621 8.487383 5.170398 5.219459 37 H 9.082724 8.330948 9.187302 5.557951 6.815584 38 H 10.966896 9.052512 10.808163 6.942224 8.936791 39 H 9.373922 7.330105 9.424445 4.961405 8.060588 40 H 7.073564 6.440808 7.518547 2.702749 5.604249 41 H 3.371261 5.056075 4.098350 3.176404 4.531535 42 H 3.392062 7.725362 4.622343 6.934255 6.071686 43 H 2.137792 7.847878 3.938388 6.552723 4.573019 44 H 2.798014 5.163448 2.683091 3.642087 2.564055 45 H 4.096692 4.614387 3.792527 2.553047 3.056115 46 H 4.259934 7.311402 6.160075 2.614718 3.063811 47 H 4.433112 8.530625 6.745530 3.861262 2.517165 48 H 3.079325 7.764582 5.621798 3.716569 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726921 2.462430 0.000000 39 H 6.304289 4.964000 4.308053 0.000000 40 H 4.757452 4.302352 4.962821 2.477660 0.000000 41 H 8.185043 8.731389 9.990723 7.242121 5.376626 42 H 11.087236 12.184103 13.834460 11.493615 9.442177 43 H 9.715361 11.115014 13.068767 11.478058 9.187948 44 H 5.965133 7.011285 8.965120 8.253665 6.074909 45 H 4.771747 5.428785 7.244238 6.627711 4.575788 46 H 5.813793 6.860503 8.424264 6.308064 3.967224 47 H 5.432614 7.011649 8.900191 7.514951 5.116650 48 H 6.732037 8.111480 9.907128 8.017529 5.634202 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958045 4.510629 0.000000 45 H 4.539421 7.164354 6.068055 1.773115 0.000000 46 H 3.523768 6.454825 6.092445 4.758596 4.400917 47 H 4.916921 6.925441 6.014078 4.910572 4.845286 48 H 3.563209 5.188125 4.585723 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8430947122 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7886860897 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000009 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2378 2204. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2412 609. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000324 -0.000002984 -0.000001848 2 9 -0.000000547 -0.000001607 -0.000000998 3 9 0.000002125 0.000002578 0.000001281 4 8 0.000000622 0.000000858 0.000000406 5 7 -0.000002073 0.000000620 0.000000843 6 7 -0.000002319 0.000001482 0.000001215 7 7 -0.000002725 0.000002197 0.000001785 8 7 0.000000382 -0.000000932 -0.000000608 9 7 0.000000131 0.000002062 0.000001264 10 6 -0.000002746 0.000002306 0.000001974 11 6 -0.000002478 0.000001039 0.000001179 12 6 -0.000001338 -0.000000330 -0.000000006 13 6 0.000000056 -0.000000158 -0.000000139 14 6 0.000000768 -0.000001258 -0.000000994 15 6 0.000002266 -0.000001204 -0.000001128 16 6 0.000000447 -0.000001719 -0.000001023 17 6 -0.000000291 -0.000002581 -0.000001588 18 6 0.000000082 -0.000001329 -0.000000887 19 6 0.000000267 0.000001389 0.000001025 20 6 0.000000023 -0.000000611 -0.000000467 21 6 -0.000000697 -0.000001035 -0.000000587 22 6 -0.000000782 -0.000000282 -0.000000054 23 6 0.000000091 0.000000764 0.000000420 24 6 0.000000819 0.000001150 0.000000484 25 6 0.000000721 0.000000489 0.000000148 26 6 0.000000554 0.000000134 0.000000006 27 6 0.000001149 0.000001210 0.000000611 28 6 0.000001430 0.000001570 0.000000716 29 6 0.000001120 0.000000794 0.000000333 30 6 0.000000428 -0.000000271 -0.000000211 31 6 0.000000170 -0.000000541 -0.000000446 32 1 -0.000002990 0.000003072 0.000002445 33 1 -0.000002322 0.000000694 0.000000791 34 1 0.000000577 0.000000449 0.000000180 35 1 0.000000348 -0.000002024 -0.000001317 36 1 -0.000000714 -0.000003107 -0.000001872 37 1 -0.000001280 -0.000001873 -0.000000944 38 1 -0.000001212 -0.000000639 -0.000000163 39 1 0.000001425 0.000001985 0.000001028 40 1 0.000001360 0.000000736 0.000000272 41 1 0.000001459 0.000001815 0.000000917 42 1 0.000001355 0.000001082 0.000000462 43 1 0.000000144 -0.000000873 -0.000000572 44 1 -0.000001848 -0.000001080 -0.000000300 45 1 -0.000001692 -0.000000628 -0.000000140 46 1 0.000002726 -0.000000452 -0.000000738 47 1 0.000002737 -0.000001960 -0.000001695 48 1 0.000002598 -0.000000997 -0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 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 0.000000189 RMS 0.000000044 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= -5.68D-11 DEPred=-8.24D-12 R= 6.90D+00 Trust test= 6.90D+00 RLast= 5.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-3.38494383D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278081D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 -0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89459 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00000 -0.00000 2.59040 D16 0.54158 -0.00000 0.00000 -0.00000 -0.00000 0.54157 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94594 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80525 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81010 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27574 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86784 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00002 0.00002 2.85480 D74 -0.28468 0.00000 0.00000 0.00002 0.00002 -0.28465 D75 -0.29985 0.00000 0.00000 0.00003 0.00003 -0.29982 D76 2.84389 0.00000 0.00000 0.00003 0.00003 2.84392 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02811 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.399852D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995287 7.984987 6.706999 2 9 0 -2.013255 10.796962 2.824109 3 9 0 2.464997 9.474902 0.055334 4 8 0 1.049348 8.394184 4.508633 5 7 0 1.082635 11.161255 5.094713 6 7 0 2.109833 10.877143 5.921979 7 7 0 2.698305 12.493208 4.451687 8 7 0 -0.529510 7.361457 6.476907 9 7 0 3.814725 4.262548 11.911974 10 6 0 3.050890 11.702711 5.498305 11 6 0 1.451416 12.117198 4.223882 12 6 0 -0.144334 10.404385 5.144987 13 6 0 -0.083829 9.167763 4.205479 14 6 0 -1.387562 8.322388 4.373127 15 6 0 -1.376800 7.100110 3.447923 16 6 0 -1.519751 7.874609 5.800607 17 6 0 -2.201349 7.297029 8.062447 18 6 0 -0.888214 7.035639 7.764944 19 6 0 3.015741 4.734972 11.210636 20 6 0 0.111599 6.450097 8.664309 21 6 0 -0.089928 6.416666 10.052583 22 6 0 0.857126 5.851870 10.892020 23 6 0 2.034205 5.314809 10.349167 24 6 0 2.251435 5.349842 8.964347 25 6 0 1.294786 5.913954 8.134136 26 6 0 0.063572 9.644276 2.769432 27 6 0 1.204417 9.322824 2.034222 28 6 0 1.351652 9.799480 0.739529 29 6 0 0.395578 10.598719 0.128776 30 6 0 -0.747998 10.925734 0.851696 31 6 0 -0.893005 10.448038 2.145214 32 1 0 4.024835 11.739389 5.967469 33 1 0 0.788549 12.504017 3.463085 34 1 0 0.848973 7.941035 5.352918 35 1 0 -2.242250 8.957270 4.125860 36 1 0 -2.739495 7.104868 8.980146 37 1 0 -0.985615 6.851336 10.484962 38 1 0 0.697358 5.831364 11.965101 39 1 0 3.163198 4.933192 8.548635 40 1 0 1.454084 5.936163 7.061432 41 1 0 1.973100 8.705228 2.482052 42 1 0 0.544969 10.954413 -0.884951 43 1 0 -1.528244 11.547352 0.425292 44 1 0 -0.975339 11.056837 4.874955 45 1 0 -0.275450 10.079371 6.178279 46 1 0 -0.498785 6.482918 3.651679 47 1 0 -2.274111 6.495441 3.601929 48 1 0 -1.346568 7.413060 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893713 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621615 4.241520 4.796236 0.000000 5 N 5.414572 3.856538 5.490906 2.828653 0.000000 6 N 5.919719 5.157817 6.042346 3.047501 1.349156 7 N 7.604438 5.265459 5.337838 4.418631 2.190427 8 N 2.553779 5.229448 7.393939 2.726431 4.352923 9 N 9.344762 12.619556 13.021916 8.917802 10.076284 10 C 7.199908 5.798040 5.910358 3.991487 2.080886 11 C 6.558521 3.963122 5.038439 3.755472 1.344683 12 C 4.052320 3.005570 5.794576 2.422959 1.442510 13 C 4.016609 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900325 2.441730 3.831674 15 C 3.744874 3.802753 5.648779 2.947190 5.025300 16 C 1.735205 4.200385 7.172679 2.922230 4.251205 17 C 1.714895 6.302785 9.520073 4.939674 5.875733 18 C 2.541705 6.310715 8.753978 4.025340 5.294817 19 C 8.183997 11.505319 12.133055 7.885010 9.079566 20 C 3.979910 7.584073 9.423501 4.682787 5.989986 21 C 4.700391 8.668161 10.762223 5.995325 6.961789 22 C 6.075004 9.888589 11.538863 6.873714 7.864425 23 C 6.759514 10.151967 11.111029 6.675653 7.918061 24 C 6.290286 9.249930 9.819992 5.528691 7.079031 25 C 4.972990 7.936201 8.905997 4.399551 6.067723 26 C 5.254930 2.375896 3.627928 2.357817 2.957473 27 C 6.423563 3.626350 2.351210 2.647475 3.572291 28 C 7.602563 4.082040 1.346480 4.033905 4.571043 29 C 7.848731 3.620304 2.356024 4.946770 5.044703 30 C 6.926967 2.346885 3.614200 4.797122 4.627082 31 C 5.594291 1.355583 4.073177 3.684670 3.620963 32 H 7.995283 6.872220 6.520301 4.708728 3.122896 33 H 6.727705 3.342519 4.857858 4.248754 2.133473 34 H 4.076003 4.769019 5.747059 0.978935 3.238994 35 H 2.859139 2.265272 6.244622 3.361279 4.105007 36 H 2.450966 7.214969 10.599815 6.001008 6.794081 37 H 4.426844 8.678287 11.294555 6.499075 7.204710 38 H 6.776530 10.749992 12.579447 7.892457 8.703931 39 H 7.115617 9.692763 9.656644 5.724373 7.419372 40 H 4.911233 7.321524 7.913914 3.566856 5.595314 41 H 6.561539 4.514795 2.592937 2.248799 3.694725 42 H 8.887553 4.508484 2.599922 5.991653 6.007350 43 H 7.369023 2.559813 4.514188 5.767159 5.363698 44 H 4.107656 2.313174 6.129207 3.365007 2.072307 45 H 3.473256 3.845173 6.735420 2.717105 2.046700 46 H 4.221814 4.646447 5.538021 2.604616 5.144907 47 H 3.518566 4.379056 6.626815 3.933538 5.938516 48 H 4.646172 3.474806 4.927618 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431041 6.391806 0.000000 9 N 9.085128 11.164499 7.616794 0.000000 10 C 1.321610 1.358164 5.711691 9.852645 0.000000 11 C 2.203357 1.322123 5.622923 11.242220 2.086688 12 C 2.430738 3.595059 3.343918 9.959339 3.466979 13 C 3.268105 4.342750 2.936113 9.932266 4.233654 14 C 4.599727 5.839197 2.466887 10.018996 5.691438 15 C 5.704695 6.833706 3.156097 10.326850 6.707641 16 C 4.712093 6.398675 1.304333 8.879888 5.969633 17 C 5.998759 8.002779 2.305024 7.760160 7.319213 18 C 5.209795 7.322968 1.376178 6.856057 6.514274 19 C 8.155785 10.294387 6.471122 1.163372 9.010070 20 C 5.577817 7.807460 2.454857 5.389420 6.800954 21 C 6.465036 8.721735 3.724422 4.831549 7.651697 22 C 7.178018 9.432667 4.867733 3.509080 8.254520 23 C 7.109520 9.314007 5.075017 2.592271 8.085160 24 C 6.310872 8.461175 4.238821 3.509214 7.280901 25 C 5.494650 7.669216 2.858273 4.832111 6.598577 26 C 3.955464 4.229446 4.394130 11.252564 4.539600 27 C 4.283730 4.257602 5.156638 11.401319 4.590555 28 C 5.347335 4.780142 6.511547 12.710148 5.399597 29 C 6.047924 5.251590 7.185710 13.808742 6.091085 30 C 5.820424 5.224358 6.662943 13.694752 6.051960 31 C 4.844081 4.732868 5.331292 12.482491 5.326512 32 H 2.100660 2.150703 6.337813 9.554288 1.081679 33 H 3.230893 2.150493 6.104615 12.184550 3.146807 34 H 3.245663 4.995451 1.870689 8.083821 4.361168 35 H 5.084543 6.084251 3.317759 10.924785 6.118691 36 H 6.862829 8.894427 3.349041 7.722188 8.172634 37 H 6.827132 9.044468 4.066050 5.637504 8.043381 38 H 7.998394 10.238914 5.828093 3.490270 9.046065 39 H 6.583270 8.611327 4.881046 3.490888 7.425868 40 H 5.112890 7.166149 2.511529 5.648129 6.184354 41 H 4.070505 4.330610 4.901800 10.585481 4.386835 42 H 6.984917 5.956883 8.262009 14.806540 6.898228 43 H 6.625583 5.913562 7.425715 14.613677 6.835793 44 H 3.262949 3.967113 4.052265 10.891589 4.125075 45 H 2.528181 4.201303 2.746049 9.134562 3.763261 46 H 5.591812 6.854559 2.958832 9.579607 6.576964 47 H 6.618226 7.837106 3.472624 10.541185 7.685541 48 H 6.028582 6.809859 4.157305 11.270452 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325129 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811376 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953198 2.505704 1.501892 2.481009 17 C 7.163191 4.732710 4.781186 3.914677 4.691747 18 C 6.620818 4.331973 4.226439 3.661898 4.345060 19 C 10.283925 8.883717 8.850378 8.888766 9.227568 20 C 7.323150 5.299766 5.225425 4.916014 5.463380 21 C 8.297323 6.323715 6.461982 6.129588 6.763481 22 C 9.169055 7.399777 7.522657 7.323800 7.871664 23 C 9.172309 7.598244 7.554881 7.514457 7.902495 24 C 8.301153 6.773155 6.532749 6.569446 6.830700 25 C 7.334497 5.583014 5.284146 5.209676 5.523126 26 C 3.186986 2.502848 1.520204 2.534761 3.001300 27 C 3.558672 3.558898 2.529422 3.631763 3.688047 28 C 4.185987 4.691689 3.804271 4.784154 4.697494 29 C 4.493380 5.048925 4.347065 5.135736 5.137930 30 C 4.198649 4.366756 3.844404 4.425712 4.665961 31 C 3.550108 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596352 7.553058 33 H 1.080664 2.847370 3.527433 4.801006 5.821613 34 H 4.367837 2.664205 1.921353 2.471337 3.047987 35 H 4.861885 2.744815 2.170122 1.093028 2.158158 36 H 8.081413 5.685958 5.839995 4.953252 5.697583 37 H 8.536366 6.468945 6.753589 6.299213 7.052292 38 H 10.000340 8.254389 8.482544 8.257734 8.857436 39 H 8.558249 7.242827 6.880245 7.044922 7.164103 40 H 6.801242 5.117882 4.578742 4.582139 4.735623 41 H 3.866222 3.802878 2.723067 3.875149 3.838117 42 H 5.317320 6.094081 5.431388 6.189476 6.109226 43 H 4.861315 5.049465 4.694528 5.099568 5.379331 44 H 2.727160 1.090495 2.193534 2.810511 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989642 4.211117 2.772593 2.166578 1.092407 47 H 6.772779 4.711350 3.507551 2.172200 1.092936 48 H 5.768925 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610088 5.692691 0.000000 20 C 3.590449 2.535598 1.466745 4.226048 0.000000 21 C 4.716916 3.032125 2.500736 3.716767 1.403224 22 C 5.971893 4.410129 3.771753 2.451243 2.424125 23 C 6.314474 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760037 2.451131 2.424764 25 C 4.148632 3.760452 2.481929 3.717061 1.403020 26 C 3.850540 6.217350 5.715420 10.201495 6.704823 27 C 4.868683 7.214054 6.515481 10.418054 7.307863 28 C 6.128997 8.515352 7.874788 11.750001 8.692424 29 C 6.577152 8.977100 8.523774 12.808450 9.494579 30 C 5.864869 8.202113 7.933820 12.641159 9.044730 31 C 4.514116 6.830393 6.574637 11.406107 7.713063 32 H 6.760681 7.930250 7.035214 8.807436 7.110765 33 H 5.676590 7.563487 7.156863 11.195669 8.010052 34 H 2.411574 4.130466 3.107319 7.020440 3.705661 35 H 2.121070 4.272563 4.332322 9.781019 5.694211 36 H 3.491381 1.081063 2.215569 6.611674 2.942314 37 H 4.824476 2.746858 2.727994 4.584370 2.163250 38 H 6.862318 5.077537 4.648187 2.673236 3.408985 39 H 6.175241 5.882386 4.631241 2.673441 3.409786 40 H 3.767087 4.026932 2.681444 4.593204 2.153046 41 H 4.889043 7.109843 6.235672 9.645632 6.838940 42 H 7.644930 10.048615 9.603723 13.823508 10.567167 43 H 6.510233 8.766097 8.639195 13.541786 9.826113 44 H 3.358540 5.079307 4.952743 9.799773 6.063224 45 H 2.559668 3.873062 3.486731 8.044822 4.416082 46 H 2.756278 4.797539 4.168466 8.517337 5.049762 47 H 2.702841 4.532556 4.420772 9.432614 5.596548 48 H 3.435153 5.726778 5.396696 10.188788 6.502496 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410826 1.386597 0.000000 26 C 7.967768 8.999361 8.948746 7.848941 6.649153 27 C 8.626424 9.519911 9.267742 8.056517 6.988383 28 C 10.012720 10.904185 10.626538 9.394494 8.353488 29 C 10.779946 11.772553 11.621583 10.443286 9.318872 30 C 10.267477 11.363477 11.376515 10.290883 9.073303 31 C 8.911979 10.034656 10.110561 9.076325 7.823779 32 H 7.870884 8.303521 8.027273 7.276849 6.788468 33 H 9.013826 9.972203 10.032671 9.142545 8.093449 34 H 5.029124 5.919993 5.767525 4.660858 3.470299 35 H 6.798030 8.064153 8.383623 7.524473 6.151315 36 H 2.940060 4.261567 5.278896 5.290533 4.290622 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173527 8.950676 8.566807 7.304535 6.340140 42 H 11.858495 12.838630 12.658134 11.460014 10.359168 43 H 11.003519 12.152403 12.248222 11.207612 9.956452 44 H 7.008778 8.164231 8.485001 7.726900 6.498074 45 H 5.334798 6.432251 6.740317 6.042828 4.862275 46 H 6.414291 7.393189 7.255126 6.088679 4.861382 47 H 6.810859 7.960167 8.092015 7.109746 5.797935 48 H 7.817833 8.910153 8.888503 7.764012 6.487896 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505320 5.409711 6.183891 6.968713 7.043657 33 H 3.030654 3.512063 3.879351 3.860337 3.416329 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102169 36 H 7.271777 8.289730 9.586772 10.019103 9.199825 37 H 8.272286 9.073009 10.446427 11.099602 10.462170 38 H 9.974985 10.538964 11.924241 12.763908 12.310542 39 H 8.074725 8.095879 9.377878 10.519122 10.509561 40 H 5.839939 6.066683 7.409600 8.421495 8.264733 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740054 3.978430 4.908930 4.961402 4.031809 45 H 3.453184 4.464927 5.683819 6.108722 5.414066 46 H 3.329983 3.685394 4.785846 5.490952 5.257436 47 H 4.009112 4.748890 5.679452 6.002244 5.433259 48 H 2.665062 3.207687 3.966852 4.283287 3.885555 31 32 33 34 35 31 C 0.000000 32 H 6.361004 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989115 4.939223 0.000000 35 H 2.822376 7.099864 4.712157 3.477652 0.000000 36 H 7.829598 8.735626 8.487394 5.170402 5.219458 37 H 9.082744 8.330991 9.187340 5.557970 6.815590 38 H 10.966910 9.052539 10.808187 6.942238 8.936794 39 H 9.373905 7.330017 9.424392 4.961387 8.060584 40 H 7.073545 6.440725 7.518493 2.702719 5.604245 41 H 3.371261 5.056074 4.098340 3.176402 4.531535 42 H 3.392062 7.725368 4.622340 6.934254 6.071688 43 H 2.137792 7.847885 3.938391 6.552724 4.573022 44 H 2.798017 5.163449 2.683097 3.642085 2.564057 45 H 4.096693 4.614385 3.792529 2.553043 3.056115 46 H 4.259932 7.311395 6.160067 2.614722 3.063811 47 H 4.433114 8.530621 6.745528 3.861264 2.517166 48 H 3.079325 7.764581 5.621794 3.716573 2.482325 36 37 38 39 40 36 H 0.000000 37 H 2.324832 0.000000 38 H 4.726915 2.462429 0.000000 39 H 6.304297 4.963999 4.308053 0.000000 40 H 4.757462 4.302352 4.962821 2.477659 0.000000 41 H 8.185043 8.731408 9.990738 7.242100 5.376599 42 H 11.087238 12.184123 13.834475 11.493597 9.442157 43 H 9.715365 11.115034 13.068781 11.478042 9.187931 44 H 5.965140 7.011314 8.965136 8.253632 6.074873 45 H 4.771755 5.428818 7.244256 6.627673 4.575743 46 H 5.813791 6.860502 8.424267 6.308085 3.967247 47 H 5.432606 7.011635 8.900184 7.514975 5.116678 48 H 6.732032 8.111479 9.907130 8.017544 5.634218 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510633 0.000000 45 H 4.539420 7.164356 6.068057 1.773115 0.000000 46 H 3.523762 6.454820 6.092443 4.758597 4.400916 47 H 4.916918 6.925441 6.014079 4.910575 4.845285 48 H 3.563209 5.188124 4.585722 4.419879 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432237962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888151749 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000011 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1358 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2198 1152. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000095 -0.000003061 -0.000001913 2 9 -0.000000487 -0.000001648 -0.000000892 3 9 0.000002081 0.000002600 0.000001298 4 8 0.000000620 0.000000632 0.000000314 5 7 -0.000002047 0.000000727 0.000000700 6 7 -0.000002187 0.000001425 0.000001373 7 7 -0.000002959 0.000002110 0.000001914 8 7 0.000000515 -0.000000839 -0.000000641 9 7 0.000000133 0.000002059 0.000001253 10 6 -0.000002718 0.000002326 0.000001855 11 6 -0.000002293 0.000001250 0.000001068 12 6 -0.000001545 -0.000000407 0.000000031 13 6 0.000000226 -0.000000190 -0.000000126 14 6 0.000000739 -0.000001385 -0.000000919 15 6 0.000002347 -0.000001141 -0.000001124 16 6 0.000000277 -0.000001526 -0.000001165 17 6 -0.000000437 -0.000002486 -0.000001497 18 6 -0.000000031 -0.000001410 -0.000000877 19 6 0.000000099 0.000001481 0.000000894 20 6 0.000000061 -0.000000692 -0.000000341 21 6 -0.000000672 -0.000000989 -0.000000507 22 6 -0.000000571 -0.000000356 -0.000000124 23 6 0.000000036 0.000000782 0.000000452 24 6 0.000000820 0.000001126 0.000000626 25 6 0.000000819 0.000000394 0.000000155 26 6 0.000000434 0.000000179 0.000000025 27 6 0.000001189 0.000001254 0.000000553 28 6 0.000001516 0.000001499 0.000000743 29 6 0.000001088 0.000000831 0.000000329 30 6 0.000000459 -0.000000264 -0.000000284 31 6 0.000000136 -0.000000613 -0.000000324 32 1 -0.000003048 0.000003080 0.000002457 33 1 -0.000002323 0.000000643 0.000000823 34 1 0.000000530 0.000000458 0.000000221 35 1 0.000000352 -0.000001993 -0.000001345 36 1 -0.000000665 -0.000003143 -0.000001854 37 1 -0.000001293 -0.000001813 -0.000000958 38 1 -0.000001214 -0.000000603 -0.000000198 39 1 0.000001378 0.000001957 0.000001016 40 1 0.000001328 0.000000719 0.000000205 41 1 0.000001450 0.000001828 0.000000906 42 1 0.000001355 0.000001084 0.000000456 43 1 0.000000139 -0.000000872 -0.000000581 44 1 -0.000001837 -0.000000985 -0.000000404 45 1 -0.000001741 -0.000000612 -0.000000073 46 1 0.000002706 -0.000000455 -0.000000744 47 1 0.000002728 -0.000001964 -0.000001702 48 1 0.000002602 -0.000000999 -0.000001073 ------------------------------------------------------------------- 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 0.000000177 RMS 0.000000041 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= 6.41D-11 DEPred=-9.40D-12 R=-6.82D+00 Trust test=-6.82D+00 RLast= 5.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-3.08894760D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278071D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89459 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59041 D16 0.54157 0.00000 0.00000 0.00000 0.00000 0.54158 D17 1.48099 0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94594 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11688 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14163 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33833 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80525 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81010 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27574 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86784 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85480 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28465 -0.00000 0.00000 -0.00002 -0.00002 -0.28468 D75 -0.29982 -0.00000 0.00000 -0.00003 -0.00003 -0.29985 D76 2.84392 -0.00000 0.00000 -0.00003 -0.00003 2.84389 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02811 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 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 0.000019 0.000004 NO Predicted change in Energy=-8.640916D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995282 7.984994 6.707001 2 9 0 -2.013256 10.796953 2.824107 3 9 0 2.465006 9.474911 0.055339 4 8 0 1.049351 8.394186 4.508636 5 7 0 1.082628 11.161261 5.094712 6 7 0 2.109827 10.877154 5.921978 7 7 0 2.698287 12.493229 4.451691 8 7 0 -0.529508 7.361454 6.476907 9 7 0 3.814719 4.262528 11.911968 10 6 0 3.050878 11.702731 5.498306 11 6 0 1.451401 12.117211 4.223885 12 6 0 -0.144339 10.404386 5.144985 13 6 0 -0.083827 9.167762 4.205479 14 6 0 -1.387558 8.322384 4.373126 15 6 0 -1.376791 7.100105 3.447924 16 6 0 -1.519749 7.874608 5.800607 17 6 0 -2.201345 7.297037 8.062450 18 6 0 -0.888212 7.035641 7.764945 19 6 0 3.015736 4.734956 11.210632 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089911 6.416694 10.052586 22 6 0 0.857141 5.851893 10.892021 23 6 0 2.034202 5.314798 10.349164 24 6 0 2.251417 5.349803 8.964341 25 6 0 1.294770 5.913920 8.134131 26 6 0 0.063575 9.644275 2.769433 27 6 0 1.204423 9.322827 2.034225 28 6 0 1.351659 9.799484 0.739532 29 6 0 0.395583 10.598719 0.128778 30 6 0 -0.747996 10.925730 0.851695 31 6 0 -0.893003 10.448033 2.145214 32 1 0 4.024823 11.739414 5.967470 33 1 0 0.788531 12.504027 3.463089 34 1 0 0.848974 7.941035 5.352921 35 1 0 -2.242247 8.957264 4.125856 36 1 0 -2.739489 7.104878 8.980150 37 1 0 -0.985585 6.851391 10.484967 38 1 0 0.697385 5.831409 11.965105 39 1 0 3.163166 4.933126 8.548626 40 1 0 1.454056 5.936107 7.061425 41 1 0 1.973107 8.705234 2.482056 42 1 0 0.544974 10.954413 -0.884949 43 1 0 -1.528244 11.547345 0.425290 44 1 0 -0.975345 11.056834 4.874950 45 1 0 -0.275455 10.079374 6.178278 46 1 0 -0.498775 6.482914 3.651684 47 1 0 -2.274101 6.495434 3.601927 48 1 0 -1.346555 7.413053 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893706 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621613 4.241520 4.796238 0.000000 5 N 5.414563 3.856535 5.490904 2.828657 0.000000 6 N 5.919712 5.157814 6.042341 3.047503 1.349156 7 N 7.604429 5.265455 5.337843 4.418641 2.190427 8 N 2.553779 5.229446 7.393939 2.726430 4.352927 9 N 9.344761 12.619557 13.021916 8.917801 10.076300 10 C 7.199900 5.798036 5.910356 3.991495 2.080886 11 C 6.558511 3.963118 5.038444 3.755482 1.344683 12 C 4.052311 3.005568 5.794575 2.422961 1.442510 13 C 4.016606 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900326 2.441730 3.831674 15 C 3.744880 3.802752 5.648782 2.947188 5.025300 16 C 1.735204 4.200381 7.172680 2.922229 4.251204 17 C 1.714895 6.302779 9.520073 4.939671 5.875727 18 C 2.541705 6.310711 8.753978 4.025337 5.294818 19 C 8.183995 11.505319 12.133055 7.885010 9.079580 20 C 3.979910 7.584071 9.423501 4.682785 5.989991 21 C 4.700392 8.668151 10.762213 5.995313 6.961773 22 C 6.075004 9.888581 11.538854 6.873704 7.864415 23 C 6.759513 10.151966 11.111029 6.675652 7.918073 24 C 6.290284 9.249938 9.820003 5.528701 7.079064 25 C 4.972987 7.936209 8.906008 4.399564 6.067756 26 C 5.254927 2.375896 3.627928 2.357818 2.957472 27 C 6.423562 3.626350 2.351210 2.647476 3.572290 28 C 7.602562 4.082040 1.346480 4.033906 4.571040 29 C 7.848729 3.620304 2.356024 4.946771 5.044699 30 C 6.926963 2.346885 3.614200 4.797123 4.627078 31 C 5.594286 1.355584 4.073177 3.684670 3.620960 32 H 7.995277 6.872216 6.520299 4.708735 3.122896 33 H 6.727694 3.342515 4.857867 4.248763 2.133473 34 H 4.075999 4.769018 5.747061 0.978935 3.239000 35 H 2.859139 2.265269 6.244622 3.361279 4.105007 36 H 2.450968 7.214964 10.599815 6.001005 6.794074 37 H 4.426846 8.678268 11.294537 6.499054 7.204674 38 H 6.776532 10.749979 12.579432 7.892442 8.703909 39 H 7.115614 9.692777 9.656664 5.724392 7.419422 40 H 4.911228 7.321539 7.913936 3.566885 5.595369 41 H 6.561539 4.514795 2.592937 2.248800 3.694725 42 H 8.887551 4.508484 2.599922 5.991654 6.007346 43 H 7.369018 2.559814 4.514188 5.767159 5.363694 44 H 4.107646 2.313169 6.129204 3.365008 2.072306 45 H 3.473246 3.845170 6.735420 2.717108 2.046701 46 H 4.221818 4.646447 5.538027 2.604615 5.144909 47 H 3.518575 4.379054 6.626817 3.933537 5.938517 48 H 4.646178 3.474806 4.927619 3.338423 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431048 6.391813 0.000000 9 N 9.085148 11.164524 7.616793 0.000000 10 C 1.321610 1.358164 5.711699 9.852671 0.000000 11 C 2.203357 1.322123 5.622929 11.242238 2.086688 12 C 2.430738 3.595059 3.343920 9.959347 3.466979 13 C 3.268104 4.342754 2.936113 9.932267 4.233656 14 C 4.599728 5.839200 2.466886 10.018994 5.691440 15 C 5.704695 6.833710 3.156094 10.326841 6.707644 16 C 4.712094 6.398677 1.304333 8.879887 5.969635 17 C 5.998755 8.002774 2.305024 7.760158 7.319209 18 C 5.209797 7.322971 1.376178 6.856057 6.514278 19 C 8.155804 10.294409 6.471120 1.163372 9.010094 20 C 5.577826 7.807469 2.454856 5.389419 6.800964 21 C 6.465020 8.721718 3.724419 4.831549 7.651681 22 C 7.178008 9.432657 4.867731 3.509080 8.254511 23 C 7.109536 9.314025 5.075016 2.592271 8.085180 24 C 6.310914 8.461220 4.238822 3.509214 7.280950 25 C 5.494692 7.669259 2.858275 4.832110 6.598623 26 C 3.955462 4.229449 4.394130 11.252565 4.539600 27 C 4.283726 4.257607 5.156638 11.401319 4.590555 28 C 5.347330 4.780146 6.511547 12.710148 5.399595 29 C 6.047919 5.251590 7.185709 13.808743 6.091081 30 C 5.820419 5.224356 6.662942 13.694753 6.051956 31 C 4.844077 4.732867 5.331291 12.482492 5.326509 32 H 2.100660 2.150703 6.337822 9.554319 1.081679 33 H 3.230893 2.150493 6.104619 12.184567 3.146808 34 H 3.245670 4.995462 1.870687 8.083820 4.361178 35 H 5.084544 6.084250 3.317759 10.924785 6.118691 36 H 6.862824 8.894419 3.349041 7.722186 8.172628 37 H 6.827094 9.044427 4.066044 5.637505 8.043340 38 H 7.998370 10.238889 5.828089 3.490270 9.046040 39 H 6.583333 8.611396 4.881049 3.490887 7.425942 40 H 5.112956 7.166217 2.511533 5.648129 6.184426 41 H 4.070502 4.330618 4.901801 10.585481 4.386837 42 H 6.984912 5.956882 8.262009 14.806541 6.898223 43 H 6.625579 5.913558 7.425713 14.613678 6.835788 44 H 3.262949 3.967109 4.052267 10.891599 4.125073 45 H 2.528184 4.201303 2.746054 9.134573 3.763262 46 H 5.591814 6.854568 2.958827 9.579594 6.576970 47 H 6.618227 7.837110 3.472622 10.541175 7.685545 48 H 6.028580 6.809862 4.157301 11.270442 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325133 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811380 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953196 2.505703 1.501892 2.481009 17 C 7.163184 4.732704 4.781184 3.914677 4.691750 18 C 6.620819 4.331971 4.226437 3.661897 4.345058 19 C 10.283942 8.883725 8.850379 8.888764 9.227559 20 C 7.323157 5.299769 5.225424 4.916013 5.463376 21 C 8.297306 6.323701 6.461971 6.129584 6.763480 22 C 9.169045 7.399768 7.522649 7.323796 7.871662 23 C 9.172323 7.598251 7.554881 7.514456 7.902487 24 C 8.301190 6.773177 6.532759 6.569447 6.830688 25 C 7.334533 5.583038 5.284157 5.209678 5.523115 26 C 3.186989 2.502847 1.520204 2.534761 3.001301 27 C 3.558677 3.558898 2.529422 3.631764 3.688049 28 C 4.185991 4.691687 3.804271 4.784155 4.697496 29 C 4.493381 5.048923 4.347064 5.135736 5.137932 30 C 4.198647 4.366754 3.844404 4.425711 4.665961 31 C 3.550107 3.092092 2.557060 3.118744 3.624876 32 H 3.131345 4.454289 5.157423 6.596355 7.553061 33 H 1.080664 2.847370 3.527437 4.801007 5.821617 34 H 4.367846 2.664208 1.921353 2.471336 3.047984 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081404 5.685952 5.839993 4.953252 5.697587 37 H 8.536328 6.468915 6.753569 6.299206 7.052295 38 H 10.000316 8.254371 8.482531 8.257729 8.857436 39 H 8.558306 7.242861 6.880263 7.044924 7.164088 40 H 6.801300 5.117921 4.578766 4.582143 4.735606 41 H 3.866229 3.802878 2.723067 3.875150 3.838119 42 H 5.317320 6.094078 5.431388 6.189476 6.109228 43 H 4.861312 5.049463 4.694528 5.099566 5.379331 44 H 2.727156 1.090495 2.193534 2.810510 4.225313 45 H 3.309753 1.091109 2.181672 2.753609 4.188534 46 H 5.989649 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768927 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716914 3.032127 2.500736 3.716767 1.403224 22 C 5.971891 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942896 3.760036 2.451131 2.424764 25 C 4.148632 3.760449 2.481928 3.717060 1.403020 26 C 3.850539 6.217348 5.715418 10.201495 6.704822 27 C 4.868683 7.214054 6.515481 10.418054 7.307862 28 C 6.128997 8.515351 7.874787 11.750001 8.692424 29 C 6.577151 8.977098 8.523773 12.808451 9.494578 30 C 5.864867 8.202110 7.933818 12.641160 9.044729 31 C 4.514114 6.830389 6.574635 11.406108 7.713062 32 H 6.760684 7.930247 7.035219 8.807465 7.110777 33 H 5.676589 7.563479 7.156862 11.195683 8.010056 34 H 2.411573 4.130463 3.107316 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824472 2.746864 2.727993 4.584371 2.163250 38 H 6.862316 5.077540 4.648186 2.673236 3.408985 39 H 6.175242 5.882382 4.631241 2.673440 3.409785 40 H 3.767089 4.026926 2.681442 4.593205 2.153046 41 H 4.889045 7.109843 6.235672 9.645632 6.838940 42 H 7.644929 10.048613 9.603721 13.823509 10.567167 43 H 6.510230 8.766093 8.639192 13.541787 9.826111 44 H 3.358538 5.079301 4.952742 9.799782 6.063227 45 H 2.559667 3.873055 3.486731 8.044832 4.416087 46 H 2.756277 4.797540 4.168462 8.517325 5.049756 47 H 2.702843 4.532563 4.420773 9.432606 5.596546 48 H 3.435154 5.726781 5.396694 10.188778 6.502492 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967757 8.999352 8.948746 7.848951 6.649163 27 C 8.626414 9.519902 9.267742 8.056527 6.988395 28 C 10.012710 10.904176 10.626537 9.394504 8.353498 29 C 10.779936 11.772544 11.621583 10.443296 9.318882 30 C 10.267466 11.363469 11.376515 10.290892 9.073312 31 C 8.911969 10.034647 10.110560 9.076334 7.823788 32 H 7.870868 8.303512 8.027297 7.276904 6.788519 33 H 9.013809 9.972192 10.032683 9.142578 8.093480 34 H 5.029113 5.919984 5.767524 4.660868 3.470311 35 H 6.798027 8.064151 8.383623 7.524476 6.151317 36 H 2.940065 4.261569 5.278893 5.290528 4.290616 37 H 1.085424 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173517 8.950667 8.566807 7.304546 6.340152 42 H 11.858484 12.838621 12.658134 11.460023 10.359178 43 H 11.003509 12.152394 12.248222 11.207621 9.956461 44 H 7.008767 8.164224 8.485008 7.726922 6.498096 45 H 5.334784 6.432242 6.740326 6.042853 4.862302 46 H 6.414288 7.393184 7.255116 6.088663 4.861367 47 H 6.810865 7.960169 8.092008 7.109731 5.797920 48 H 7.817831 8.910149 8.888494 7.764001 6.487886 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505319 5.409710 6.183888 6.968709 7.043653 33 H 3.030660 3.512072 3.879359 3.860342 3.416330 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762007 4.048221 5.009260 5.062525 4.102167 36 H 7.271775 8.289729 9.586771 10.019101 9.199822 37 H 8.272267 9.072990 10.446409 11.099583 10.462151 38 H 9.974971 10.538950 11.924227 12.763893 12.310528 39 H 8.074742 8.095898 9.377897 10.519140 10.509578 40 H 5.839960 6.066706 7.409621 8.421515 8.264751 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961397 4.031805 45 H 3.453183 4.464927 5.683819 6.108720 5.414064 46 H 3.329986 3.685398 4.785851 5.490956 5.257438 47 H 4.009112 4.748891 5.679453 6.002243 5.433258 48 H 2.665061 3.207687 3.966853 4.283288 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361000 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989125 4.939232 0.000000 35 H 2.822374 7.099864 4.712155 3.477652 0.000000 36 H 7.829595 8.735621 8.487384 5.170398 5.219459 37 H 9.082724 8.330950 9.187303 5.557951 6.815584 38 H 10.966896 9.052513 10.808164 6.942224 8.936791 39 H 9.373921 7.330100 9.424442 4.961404 8.060588 40 H 7.073563 6.440803 7.518544 2.702747 5.604249 41 H 3.371261 5.056075 4.098350 3.176404 4.531535 42 H 3.392062 7.725363 4.622343 6.934255 6.071686 43 H 2.137792 7.847879 3.938389 6.552723 4.573020 44 H 2.798013 5.163448 2.683091 3.642087 2.564055 45 H 4.096692 4.614387 3.792527 2.553047 3.056115 46 H 4.259934 7.311402 6.160074 2.614718 3.063811 47 H 4.433112 8.530625 6.745530 3.861262 2.517165 48 H 3.079325 7.764582 5.621798 3.716569 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726921 2.462430 0.000000 39 H 6.304289 4.964000 4.308053 0.000000 40 H 4.757452 4.302352 4.962821 2.477660 0.000000 41 H 8.185043 8.731390 9.990723 7.242120 5.376625 42 H 11.087236 12.184104 13.834460 11.493614 9.442176 43 H 9.715362 11.115015 13.068767 11.478058 9.187948 44 H 5.965134 7.011287 8.965121 8.253664 6.074908 45 H 4.771748 5.428787 7.244238 6.627710 4.575786 46 H 5.813793 6.860503 8.424264 6.308066 3.967225 47 H 5.432614 7.011648 8.900191 7.514953 5.116652 48 H 6.732036 8.111480 9.907128 8.017530 5.634203 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958045 4.510629 0.000000 45 H 4.539421 7.164354 6.068055 1.773115 0.000000 46 H 3.523768 6.454824 6.092445 4.758596 4.400917 47 H 4.916921 6.925441 6.014077 4.910573 4.845286 48 H 3.563209 5.188125 4.585722 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8430842202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7886755989 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000011 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2399. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2254 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2399. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3335 928. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000349 -0.000002977 -0.000001843 2 9 -0.000000554 -0.000001605 -0.000000994 3 9 0.000002129 0.000002577 0.000001279 4 8 0.000000616 0.000000859 0.000000410 5 7 -0.000002008 0.000000604 0.000000894 6 7 -0.000002388 0.000001506 0.000001149 7 7 -0.000002669 0.000002244 0.000001767 8 7 0.000000364 -0.000000929 -0.000000600 9 7 0.000000195 0.000002024 0.000001321 10 6 -0.000002748 0.000002271 0.000002013 11 6 -0.000002567 0.000000980 0.000001189 12 6 -0.000001302 -0.000000295 -0.000000001 13 6 0.000000050 -0.000000157 -0.000000139 14 6 0.000000771 -0.000001252 -0.000001009 15 6 0.000002264 -0.000001204 -0.000001130 16 6 0.000000489 -0.000001738 -0.000001006 17 6 -0.000000298 -0.000002581 -0.000001576 18 6 0.000000091 -0.000001316 -0.000000937 19 6 -0.000000031 0.000001565 0.000000765 20 6 0.000000021 -0.000000611 -0.000000476 21 6 -0.000000691 -0.000001044 -0.000000528 22 6 -0.000000624 -0.000000357 -0.000000103 23 6 0.000000214 0.000000693 0.000000517 24 6 0.000000803 0.000001139 0.000000666 25 6 0.000000771 0.000000465 0.000000145 26 6 0.000000552 0.000000129 0.000000010 27 6 0.000001146 0.000001210 0.000000613 28 6 0.000001424 0.000001574 0.000000714 29 6 0.000001121 0.000000794 0.000000335 30 6 0.000000425 -0.000000271 -0.000000208 31 6 0.000000185 -0.000000548 -0.000000459 32 1 -0.000002980 0.000003078 0.000002444 33 1 -0.000002317 0.000000704 0.000000784 34 1 0.000000579 0.000000448 0.000000176 35 1 0.000000346 -0.000002024 -0.000001317 36 1 -0.000000719 -0.000003108 -0.000001867 37 1 -0.000001294 -0.000001863 -0.000000947 38 1 -0.000001232 -0.000000625 -0.000000195 39 1 0.000001390 0.000002002 0.000001015 40 1 0.000001351 0.000000740 0.000000262 41 1 0.000001460 0.000001815 0.000000917 42 1 0.000001355 0.000001081 0.000000463 43 1 0.000000144 -0.000000873 -0.000000572 44 1 -0.000001851 -0.000001087 -0.000000297 45 1 -0.000001695 -0.000000628 -0.000000150 46 1 0.000002728 -0.000000452 -0.000000737 47 1 0.000002737 -0.000001960 -0.000001694 48 1 0.000002599 -0.000000997 -0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003108 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 0.000000181 RMS 0.000000045 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= -1.09D-11 DEPred=-8.64D-12 R= 1.26D+00 Trust test= 1.26D+00 RLast= 5.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-3.28206585D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278080D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001972 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 -0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89459 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82475 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00000 -0.00000 2.59040 D16 0.54158 -0.00000 0.00000 -0.00000 -0.00000 0.54157 D17 1.48100 0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94594 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10195 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06660 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09438 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11688 0.00000 0.00000 -0.00000 -0.00000 3.11688 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33833 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80525 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81010 0.00000 0.00000 0.00001 0.00001 -1.81009 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27574 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86784 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00002 0.00002 2.85480 D74 -0.28468 0.00000 0.00000 0.00002 0.00002 -0.28465 D75 -0.29985 0.00000 0.00000 0.00002 0.00002 -0.29982 D76 2.84389 0.00000 0.00000 0.00002 0.00002 2.84392 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02811 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 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 0.000020 0.000004 NO Predicted change in Energy=-8.760143D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995287 7.984986 6.706999 2 9 0 -2.013255 10.796962 2.824109 3 9 0 2.464997 9.474902 0.055334 4 8 0 1.049348 8.394184 4.508632 5 7 0 1.082635 11.161254 5.094714 6 7 0 2.109832 10.877142 5.921980 7 7 0 2.698306 12.493207 4.451688 8 7 0 -0.529510 7.361457 6.476907 9 7 0 3.814726 4.262550 11.911973 10 6 0 3.050890 11.702710 5.498306 11 6 0 1.451417 12.117197 4.223883 12 6 0 -0.144335 10.404385 5.144986 13 6 0 -0.083829 9.167763 4.205478 14 6 0 -1.387562 8.322388 4.373127 15 6 0 -1.376801 7.100110 3.447923 16 6 0 -1.519751 7.874609 5.800607 17 6 0 -2.201349 7.297029 8.062447 18 6 0 -0.888214 7.035639 7.764944 19 6 0 3.015741 4.734973 11.210636 20 6 0 0.111599 6.450097 8.664308 21 6 0 -0.089928 6.416666 10.052583 22 6 0 0.857127 5.851871 10.892019 23 6 0 2.034205 5.314810 10.349167 24 6 0 2.251435 5.349843 8.964347 25 6 0 1.294787 5.913955 8.134135 26 6 0 0.063572 9.644276 2.769432 27 6 0 1.204416 9.322824 2.034222 28 6 0 1.351652 9.799480 0.739529 29 6 0 0.395578 10.598719 0.128776 30 6 0 -0.747999 10.925734 0.851696 31 6 0 -0.893005 10.448038 2.145214 32 1 0 4.024835 11.739387 5.967471 33 1 0 0.788550 12.504017 3.463086 34 1 0 0.848972 7.941035 5.352918 35 1 0 -2.242250 8.957271 4.125860 36 1 0 -2.739495 7.104867 8.980146 37 1 0 -0.985615 6.851336 10.484962 38 1 0 0.697358 5.831364 11.965101 39 1 0 3.163198 4.933193 8.548635 40 1 0 1.454084 5.936164 7.061432 41 1 0 1.973099 8.705228 2.482051 42 1 0 0.544969 10.954413 -0.884951 43 1 0 -1.528245 11.547352 0.425292 44 1 0 -0.975339 11.056838 4.874955 45 1 0 -0.275450 10.079371 6.178278 46 1 0 -0.498785 6.482918 3.651679 47 1 0 -2.274112 6.495441 3.601929 48 1 0 -1.346568 7.413060 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893713 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621616 4.241520 4.796236 0.000000 5 N 5.414572 3.856539 5.490907 2.828653 0.000000 6 N 5.919718 5.157818 6.042347 3.047500 1.349156 7 N 7.604439 5.265460 5.337839 4.418630 2.190427 8 N 2.553779 5.229448 7.393939 2.726430 4.352922 9 N 9.344762 12.619555 13.021916 8.917801 10.076282 10 C 7.199907 5.798041 5.910359 3.991487 2.080886 11 C 6.558522 3.963123 5.038439 3.755472 1.344683 12 C 4.052321 3.005570 5.794576 2.422959 1.442509 13 C 4.016610 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900325 2.441730 3.831674 15 C 3.744874 3.802753 5.648779 2.947190 5.025300 16 C 1.735205 4.200385 7.172679 2.922230 4.251205 17 C 1.714895 6.302785 9.520073 4.939674 5.875733 18 C 2.541705 6.310715 8.753978 4.025340 5.294816 19 C 8.183996 11.505318 12.133055 7.885010 9.079564 20 C 3.979910 7.584073 9.423501 4.682787 5.989985 21 C 4.700391 8.668161 10.762223 5.995325 6.961788 22 C 6.075004 9.888589 11.538863 6.873714 7.864424 23 C 6.759514 10.151967 11.111028 6.675652 7.918060 24 C 6.290286 9.249930 9.819992 5.528691 7.079029 25 C 4.972990 7.936201 8.905997 4.399551 6.067722 26 C 5.254930 2.375896 3.627928 2.357817 2.957473 27 C 6.423563 3.626350 2.351210 2.647475 3.572291 28 C 7.602563 4.082040 1.346480 4.033905 4.571043 29 C 7.848731 3.620304 2.356024 4.946770 5.044703 30 C 6.926967 2.346885 3.614200 4.797122 4.627082 31 C 5.594291 1.355584 4.073177 3.684670 3.620964 32 H 7.995283 6.872221 6.520303 4.708728 3.122896 33 H 6.727706 3.342520 4.857858 4.248753 2.133473 34 H 4.076003 4.769019 5.747059 0.978935 3.238993 35 H 2.859139 2.265273 6.244622 3.361279 4.105008 36 H 2.450966 7.214969 10.599815 6.001008 6.794081 37 H 4.426844 8.678287 11.294555 6.499075 7.204709 38 H 6.776530 10.749992 12.579447 7.892457 8.703930 39 H 7.115617 9.692763 9.656644 5.724373 7.419370 40 H 4.911233 7.321524 7.913914 3.566856 5.595313 41 H 6.561539 4.514795 2.592937 2.248799 3.694725 42 H 8.887554 4.508484 2.599922 5.991653 6.007351 43 H 7.369023 2.559813 4.514188 5.767159 5.363699 44 H 4.107657 2.313174 6.129207 3.365007 2.072307 45 H 3.473256 3.845173 6.735420 2.717106 2.046700 46 H 4.221814 4.646447 5.538020 2.604616 5.144907 47 H 3.518565 4.379056 6.626815 3.933538 5.938516 48 H 4.646172 3.474806 4.927618 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431040 6.391805 0.000000 9 N 9.085125 11.164496 7.616794 0.000000 10 C 1.321610 1.358165 5.711690 9.852642 0.000000 11 C 2.203357 1.322124 5.622922 11.242217 2.086688 12 C 2.430738 3.595059 3.343918 9.959338 3.466979 13 C 3.268104 4.342750 2.936113 9.932266 4.233654 14 C 4.599726 5.839197 2.466887 10.018996 5.691438 15 C 5.704694 6.833706 3.156097 10.326850 6.707641 16 C 4.712092 6.398675 1.304333 8.879888 5.969632 17 C 5.998758 8.002779 2.305024 7.760159 7.319212 18 C 5.209793 7.322967 1.376178 6.856057 6.514272 19 C 8.155782 10.294384 6.471121 1.163372 9.010067 20 C 5.577816 7.807458 2.454857 5.389419 6.800952 21 C 6.465034 8.721733 3.724422 4.831549 7.651695 22 C 7.178016 9.432664 4.867733 3.509079 8.254518 23 C 7.109517 9.314004 5.075017 2.592271 8.085157 24 C 6.310870 8.461172 4.238821 3.509214 7.280899 25 C 5.494648 7.669214 2.858273 4.832110 6.598574 26 C 3.955465 4.229447 4.394130 11.252564 4.539601 27 C 4.283730 4.257602 5.156638 11.401318 4.590556 28 C 5.347336 4.780143 6.511547 12.710148 5.399598 29 C 6.047926 5.251591 7.185710 13.808742 6.091086 30 C 5.820425 5.224359 6.662943 13.694751 6.051961 31 C 4.844081 4.732870 5.331292 12.482491 5.326513 32 H 2.100660 2.150703 6.337811 9.554284 1.081679 33 H 3.230893 2.150493 6.104615 12.184548 3.146808 34 H 3.245662 4.995450 1.870688 8.083820 4.361167 35 H 5.084543 6.084251 3.317759 10.924785 6.118691 36 H 6.862828 8.894426 3.349041 7.722188 8.172633 37 H 6.827130 9.044467 4.066049 5.637504 8.043378 38 H 7.998391 10.238912 5.828093 3.490270 9.046063 39 H 6.583268 8.611324 4.881046 3.490887 7.425865 40 H 5.112888 7.166148 2.511529 5.648129 6.184352 41 H 4.070506 4.330610 4.901800 10.585481 4.386835 42 H 6.984918 5.956884 8.262009 14.806540 6.898229 43 H 6.625584 5.913564 7.425715 14.613676 6.835794 44 H 3.262949 3.967112 4.052265 10.891588 4.125075 45 H 2.528181 4.201303 2.746049 9.134561 3.763261 46 H 5.591811 6.854559 2.958832 9.579607 6.576964 47 H 6.618226 7.837106 3.472624 10.541185 7.685541 48 H 6.028582 6.809859 4.157305 11.270452 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325129 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811376 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953198 2.505704 1.501892 2.481009 17 C 7.163191 4.732711 4.781187 3.914677 4.691747 18 C 6.620818 4.331973 4.226439 3.661898 4.345060 19 C 10.283922 8.883716 8.850378 8.888765 9.227568 20 C 7.323149 5.299766 5.225425 4.916014 5.463380 21 C 8.297322 6.323715 6.461981 6.129588 6.763481 22 C 9.169054 7.399777 7.522657 7.323800 7.871665 23 C 9.172307 7.598244 7.554881 7.514457 7.902495 24 C 8.301151 6.773155 6.532748 6.569446 6.830700 25 C 7.334496 5.583014 5.284146 5.209676 5.523127 26 C 3.186987 2.502848 1.520204 2.534761 3.001300 27 C 3.558672 3.558898 2.529422 3.631763 3.688047 28 C 4.185988 4.691689 3.804271 4.784154 4.697494 29 C 4.493381 5.048925 4.347065 5.135736 5.137930 30 C 4.198650 4.366756 3.844404 4.425712 4.665960 31 C 3.550109 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596352 7.553058 33 H 1.080664 2.847370 3.527433 4.801006 5.821613 34 H 4.367836 2.664205 1.921353 2.471337 3.047987 35 H 4.861885 2.744815 2.170122 1.093028 2.158158 36 H 8.081413 5.685959 5.839996 4.953252 5.697582 37 H 8.536365 6.468945 6.753589 6.299213 7.052293 38 H 10.000338 8.254389 8.482544 8.257733 8.857436 39 H 8.558247 7.242827 6.880245 7.044922 7.164104 40 H 6.801240 5.117882 4.578742 4.582140 4.735623 41 H 3.866221 3.802878 2.723067 3.875149 3.838117 42 H 5.317321 6.094081 5.431388 6.189476 6.109226 43 H 4.861317 5.049465 4.694528 5.099568 5.379331 44 H 2.727160 1.090495 2.193534 2.810511 4.225315 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989642 4.211117 2.772593 2.166578 1.092407 47 H 6.772779 4.711350 3.507551 2.172200 1.092936 48 H 5.768925 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716916 3.032125 2.500736 3.716767 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314474 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760037 2.451131 2.424764 25 C 4.148632 3.760452 2.481929 3.717060 1.403020 26 C 3.850540 6.217350 5.715420 10.201494 6.704823 27 C 4.868683 7.214054 6.515481 10.418054 7.307862 28 C 6.128997 8.515352 7.874788 11.750000 8.692424 29 C 6.577152 8.977100 8.523774 12.808450 9.494579 30 C 5.864869 8.202113 7.933820 12.641159 9.044730 31 C 4.514116 6.830393 6.574637 11.406107 7.713063 32 H 6.760680 7.930249 7.035212 8.807432 7.110762 33 H 5.676591 7.563488 7.156863 11.195667 8.010051 34 H 2.411574 4.130466 3.107319 7.020440 3.705661 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611673 2.942314 37 H 4.824476 2.746858 2.727994 4.584370 2.163250 38 H 6.862318 5.077537 4.648186 2.673236 3.408985 39 H 6.175241 5.882386 4.631241 2.673440 3.409786 40 H 3.767088 4.026932 2.681444 4.593204 2.153046 41 H 4.889043 7.109843 6.235671 9.645632 6.838940 42 H 7.644930 10.048615 9.603723 13.823508 10.567167 43 H 6.510233 8.766097 8.639195 13.541786 9.826112 44 H 3.358541 5.079308 4.952743 9.799773 6.063224 45 H 2.559668 3.873062 3.486731 8.044822 4.416082 46 H 2.756278 4.797538 4.168466 8.517337 5.049762 47 H 2.702841 4.532556 4.420772 9.432614 5.596549 48 H 3.435153 5.726778 5.396696 10.188788 6.502496 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967768 8.999361 8.948746 7.848941 6.649153 27 C 8.626424 9.519911 9.267742 8.056517 6.988383 28 C 10.012720 10.904185 10.626537 9.394494 8.353487 29 C 10.779946 11.772553 11.621583 10.443286 9.318872 30 C 10.267477 11.363477 11.376515 10.290883 9.073303 31 C 8.911979 10.034656 10.110560 9.076325 7.823779 32 H 7.870881 8.303517 8.027269 7.276846 6.788465 33 H 9.013825 9.972202 10.032670 9.142544 8.093448 34 H 5.029124 5.919993 5.767524 4.660858 3.470299 35 H 6.798030 8.064153 8.383623 7.524473 6.151315 36 H 2.940060 4.261567 5.278896 5.290533 4.290622 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413705 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173527 8.950676 8.566807 7.304535 6.340139 42 H 11.858495 12.838630 12.658134 11.460013 10.359168 43 H 11.003519 12.152403 12.248221 11.207612 9.956452 44 H 7.008779 8.164232 8.485001 7.726900 6.498075 45 H 5.334798 6.432251 6.740316 6.042828 4.862275 46 H 6.414291 7.393189 7.255127 6.088679 4.861382 47 H 6.810860 7.960167 8.092015 7.109747 5.797936 48 H 7.817833 8.910153 8.888503 7.764013 6.487897 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505320 5.409712 6.183893 6.968715 7.043659 33 H 3.030654 3.512063 3.879351 3.860338 3.416331 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062527 4.102169 36 H 7.271777 8.289730 9.586772 10.019103 9.199825 37 H 8.272286 9.073009 10.446427 11.099602 10.462170 38 H 9.974984 10.538964 11.924241 12.763908 12.310542 39 H 8.074724 8.095879 9.377878 10.519122 10.509561 40 H 5.839939 6.066683 7.409600 8.421495 8.264733 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978429 4.908929 4.961401 4.031809 45 H 3.453184 4.464927 5.683819 6.108722 5.414066 46 H 3.329983 3.685394 4.785846 5.490951 5.257435 47 H 4.009112 4.748890 5.679452 6.002243 5.433259 48 H 2.665062 3.207687 3.966852 4.283287 3.885555 31 32 33 34 35 31 C 0.000000 32 H 6.361005 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989113 4.939223 0.000000 35 H 2.822377 7.099864 4.712158 3.477652 0.000000 36 H 7.829598 8.735625 8.487395 5.170402 5.219458 37 H 9.082744 8.330989 9.187339 5.557970 6.815590 38 H 10.966910 9.052536 10.808186 6.942237 8.936794 39 H 9.373905 7.330013 9.424390 4.961387 8.060584 40 H 7.073545 6.440723 7.518492 2.702719 5.604245 41 H 3.371261 5.056074 4.098339 3.176402 4.531535 42 H 3.392062 7.725370 4.622340 6.934254 6.071688 43 H 2.137792 7.847886 3.938392 6.552724 4.573022 44 H 2.798017 5.163449 2.683097 3.642085 2.564057 45 H 4.096693 4.614385 3.792529 2.553043 3.056114 46 H 4.259932 7.311395 6.160067 2.614722 3.063811 47 H 4.433114 8.530621 6.745529 3.861264 2.517166 48 H 3.079325 7.764581 5.621795 3.716574 2.482325 36 37 38 39 40 36 H 0.000000 37 H 2.324832 0.000000 38 H 4.726915 2.462429 0.000000 39 H 6.304297 4.963999 4.308053 0.000000 40 H 4.757461 4.302352 4.962821 2.477659 0.000000 41 H 8.185043 8.731408 9.990738 7.242100 5.376599 42 H 11.087238 12.184123 13.834475 11.493596 9.442157 43 H 9.715365 11.115034 13.068780 11.478042 9.187931 44 H 5.965141 7.011314 8.965136 8.253632 6.074873 45 H 4.771756 5.428818 7.244256 6.627673 4.575743 46 H 5.813790 6.860502 8.424267 6.308086 3.967248 47 H 5.432605 7.011635 8.900184 7.514976 5.116679 48 H 6.732032 8.111479 9.907131 8.017545 5.634218 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510633 0.000000 45 H 4.539421 7.164356 6.068057 1.773115 0.000000 46 H 3.523762 6.454820 6.092442 4.758597 4.400916 47 H 4.916918 6.925441 6.014079 4.910575 4.845285 48 H 3.563209 5.188124 4.585721 4.419879 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432515467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888429272 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000010 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1898. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2344 1313. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000078 -0.000003062 -0.000001916 2 9 -0.000000478 -0.000001651 -0.000000896 3 9 0.000002085 0.000002599 0.000001295 4 8 0.000000621 0.000000631 0.000000319 5 7 -0.000002053 0.000000756 0.000000679 6 7 -0.000002160 0.000001404 0.000001411 7 7 -0.000003004 0.000002093 0.000001910 8 7 0.000000511 -0.000000835 -0.000000654 9 7 0.000000129 0.000002061 0.000001250 10 6 -0.000002714 0.000002336 0.000001846 11 6 -0.000002263 0.000001272 0.000001049 12 6 -0.000001562 -0.000000418 0.000000029 13 6 0.000000222 -0.000000204 -0.000000131 14 6 0.000000738 -0.000001383 -0.000000911 15 6 0.000002344 -0.000001141 -0.000001124 16 6 0.000000260 -0.000001517 -0.000001185 17 6 -0.000000430 -0.000002487 -0.000001501 18 6 -0.000000037 -0.000001422 -0.000000833 19 6 0.000000181 0.000001432 0.000000964 20 6 0.000000050 -0.000000684 -0.000000351 21 6 -0.000000680 -0.000000986 -0.000000502 22 6 -0.000000641 -0.000000321 -0.000000110 23 6 0.000000029 0.000000784 0.000000453 24 6 0.000000822 0.000001132 0.000000552 25 6 0.000000815 0.000000398 0.000000140 26 6 0.000000441 0.000000180 0.000000018 27 6 0.000001186 0.000001253 0.000000557 28 6 0.000001515 0.000001497 0.000000749 29 6 0.000001094 0.000000832 0.000000321 30 6 0.000000452 -0.000000262 -0.000000278 31 6 0.000000123 -0.000000610 -0.000000315 32 1 -0.000003052 0.000003078 0.000002457 33 1 -0.000002312 0.000000636 0.000000838 34 1 0.000000535 0.000000461 0.000000215 35 1 0.000000355 -0.000001994 -0.000001344 36 1 -0.000000663 -0.000003143 -0.000001856 37 1 -0.000001288 -0.000001816 -0.000000960 38 1 -0.000001214 -0.000000603 -0.000000191 39 1 0.000001387 0.000001952 0.000001012 40 1 0.000001328 0.000000719 0.000000206 41 1 0.000001449 0.000001829 0.000000905 42 1 0.000001355 0.000001084 0.000000455 43 1 0.000000138 -0.000000871 -0.000000581 44 1 -0.000001839 -0.000000984 -0.000000401 45 1 -0.000001739 -0.000000612 -0.000000067 46 1 0.000002708 -0.000000455 -0.000000745 47 1 0.000002731 -0.000001962 -0.000001703 48 1 0.000002602 -0.000001000 -0.000001072 ------------------------------------------------------------------- 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 0.000000177 RMS 0.000000043 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= 2.86D-11 DEPred=-8.76D-12 R=-3.27D+00 Trust test=-3.27D+00 RLast= 5.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-3.22507175D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278070D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001990 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89459 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82475 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59041 D16 0.54157 0.00000 0.00000 0.00000 0.00000 0.54158 D17 1.48099 -0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94594 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10195 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06660 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09438 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11688 -0.00000 0.00000 0.00000 0.00000 3.11688 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14163 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33833 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80525 D65 -1.81009 -0.00000 0.00000 -0.00001 -0.00001 -1.81010 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27574 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86784 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85480 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28465 -0.00000 0.00000 -0.00002 -0.00002 -0.28468 D75 -0.29982 -0.00000 0.00000 -0.00003 -0.00003 -0.29985 D76 2.84392 -0.00000 0.00000 -0.00003 -0.00003 2.84389 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02811 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.912401D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995282 7.984994 6.707000 2 9 0 -2.013256 10.796953 2.824107 3 9 0 2.465006 9.474911 0.055339 4 8 0 1.049351 8.394186 4.508636 5 7 0 1.082628 11.161261 5.094712 6 7 0 2.109827 10.877154 5.921977 7 7 0 2.698287 12.493229 4.451691 8 7 0 -0.529508 7.361454 6.476907 9 7 0 3.814719 4.262528 11.911968 10 6 0 3.050878 11.702731 5.498306 11 6 0 1.451401 12.117211 4.223885 12 6 0 -0.144338 10.404386 5.144985 13 6 0 -0.083827 9.167762 4.205479 14 6 0 -1.387558 8.322384 4.373126 15 6 0 -1.376791 7.100105 3.447924 16 6 0 -1.519749 7.874608 5.800607 17 6 0 -2.201345 7.297037 8.062450 18 6 0 -0.888212 7.035641 7.764945 19 6 0 3.015736 4.734956 11.210632 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089911 6.416694 10.052586 22 6 0 0.857141 5.851893 10.892021 23 6 0 2.034202 5.314798 10.349164 24 6 0 2.251417 5.349802 8.964341 25 6 0 1.294770 5.913919 8.134131 26 6 0 0.063575 9.644275 2.769433 27 6 0 1.204423 9.322827 2.034225 28 6 0 1.351659 9.799484 0.739532 29 6 0 0.395583 10.598719 0.128778 30 6 0 -0.747996 10.925730 0.851695 31 6 0 -0.893003 10.448033 2.145214 32 1 0 4.024823 11.739414 5.967470 33 1 0 0.788530 12.504027 3.463089 34 1 0 0.848974 7.941035 5.352921 35 1 0 -2.242247 8.957264 4.125856 36 1 0 -2.739489 7.104878 8.980150 37 1 0 -0.985585 6.851392 10.484967 38 1 0 0.697385 5.831410 11.965105 39 1 0 3.163166 4.933126 8.548626 40 1 0 1.454055 5.936107 7.061425 41 1 0 1.973107 8.705234 2.482056 42 1 0 0.544974 10.954413 -0.884949 43 1 0 -1.528244 11.547345 0.425290 44 1 0 -0.975345 11.056834 4.874950 45 1 0 -0.275455 10.079374 6.178278 46 1 0 -0.498775 6.482914 3.651684 47 1 0 -2.274101 6.495434 3.601927 48 1 0 -1.346555 7.413053 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893706 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621613 4.241520 4.796238 0.000000 5 N 5.414564 3.856535 5.490904 2.828657 0.000000 6 N 5.919712 5.157814 6.042341 3.047503 1.349156 7 N 7.604429 5.265455 5.337843 4.418641 2.190427 8 N 2.553779 5.229446 7.393939 2.726430 4.352927 9 N 9.344760 12.619557 13.021916 8.917801 10.076300 10 C 7.199901 5.798036 5.910356 3.991495 2.080886 11 C 6.558511 3.963118 5.038444 3.755482 1.344683 12 C 4.052312 3.005568 5.794575 2.422961 1.442510 13 C 4.016606 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900326 2.441730 3.831674 15 C 3.744879 3.802752 5.648782 2.947188 5.025300 16 C 1.735204 4.200381 7.172680 2.922229 4.251204 17 C 1.714895 6.302779 9.520073 4.939671 5.875727 18 C 2.541705 6.310711 8.753978 4.025337 5.294818 19 C 8.183995 11.505319 12.133055 7.885010 9.079580 20 C 3.979910 7.584071 9.423501 4.682785 5.989991 21 C 4.700392 8.668151 10.762213 5.995313 6.961773 22 C 6.075004 9.888581 11.538854 6.873704 7.864415 23 C 6.759512 10.151966 11.111029 6.675652 7.918073 24 C 6.290284 9.249938 9.820003 5.528702 7.079064 25 C 4.972987 7.936209 8.906008 4.399564 6.067756 26 C 5.254927 2.375896 3.627928 2.357818 2.957472 27 C 6.423562 3.626350 2.351210 2.647476 3.572290 28 C 7.602562 4.082040 1.346480 4.033906 4.571040 29 C 7.848729 3.620304 2.356024 4.946771 5.044699 30 C 6.926963 2.346885 3.614200 4.797123 4.627078 31 C 5.594286 1.355584 4.073177 3.684670 3.620960 32 H 7.995277 6.872216 6.520299 4.708735 3.122896 33 H 6.727694 3.342515 4.857867 4.248763 2.133473 34 H 4.076000 4.769018 5.747061 0.978935 3.239000 35 H 2.859139 2.265269 6.244622 3.361279 4.105007 36 H 2.450968 7.214964 10.599815 6.001005 6.794075 37 H 4.426846 8.678268 11.294536 6.499054 7.204673 38 H 6.776531 10.749979 12.579432 7.892441 8.703909 39 H 7.115614 9.692777 9.656664 5.724392 7.419423 40 H 4.911228 7.321539 7.913936 3.566885 5.595369 41 H 6.561539 4.514795 2.592937 2.248800 3.694725 42 H 8.887551 4.508484 2.599922 5.991654 6.007346 43 H 7.369018 2.559814 4.514188 5.767159 5.363694 44 H 4.107646 2.313169 6.129204 3.365008 2.072306 45 H 3.473246 3.845170 6.735420 2.717108 2.046701 46 H 4.221818 4.646447 5.538027 2.604615 5.144909 47 H 3.518575 4.379054 6.626817 3.933537 5.938517 48 H 4.646178 3.474806 4.927619 3.338423 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431048 6.391813 0.000000 9 N 9.085148 11.164524 7.616793 0.000000 10 C 1.321610 1.358165 5.711699 9.852672 0.000000 11 C 2.203357 1.322123 5.622929 11.242239 2.086688 12 C 2.430738 3.595058 3.343920 9.959347 3.466979 13 C 3.268104 4.342754 2.936113 9.932267 4.233656 14 C 4.599728 5.839200 2.466886 10.018994 5.691440 15 C 5.704695 6.833710 3.156094 10.326841 6.707644 16 C 4.712095 6.398677 1.304333 8.879887 5.969635 17 C 5.998755 8.002774 2.305024 7.760158 7.319209 18 C 5.209798 7.322971 1.376178 6.856056 6.514278 19 C 8.155804 10.294409 6.471120 1.163372 9.010094 20 C 5.577826 7.807469 2.454856 5.389419 6.800964 21 C 6.465020 8.721718 3.724419 4.831549 7.651681 22 C 7.178008 9.432657 4.867731 3.509080 8.254511 23 C 7.109536 9.314026 5.075016 2.592271 8.085181 24 C 6.310915 8.461221 4.238822 3.509214 7.280951 25 C 5.494692 7.669260 2.858276 4.832110 6.598623 26 C 3.955461 4.229449 4.394130 11.252565 4.539600 27 C 4.283726 4.257607 5.156638 11.401319 4.590555 28 C 5.347329 4.780146 6.511547 12.710148 5.399594 29 C 6.047919 5.251589 7.185709 13.808743 6.091081 30 C 5.820419 5.224355 6.662942 13.694753 6.051955 31 C 4.844077 4.732867 5.331291 12.482492 5.326508 32 H 2.100660 2.150703 6.337822 9.554320 1.081679 33 H 3.230893 2.150493 6.104619 12.184567 3.146808 34 H 3.245670 4.995463 1.870687 8.083820 4.361178 35 H 5.084544 6.084250 3.317759 10.924785 6.118691 36 H 6.862824 8.894419 3.349041 7.722186 8.172628 37 H 6.827094 9.044427 4.066044 5.637505 8.043340 38 H 7.998370 10.238889 5.828089 3.490270 9.046040 39 H 6.583334 8.611397 4.881049 3.490887 7.425942 40 H 5.112957 7.166218 2.511533 5.648129 6.184427 41 H 4.070502 4.330618 4.901802 10.585481 4.386837 42 H 6.984911 5.956882 8.262009 14.806540 6.898223 43 H 6.625578 5.913558 7.425713 14.613677 6.835787 44 H 3.262949 3.967109 4.052267 10.891599 4.125073 45 H 2.528184 4.201303 2.746054 9.134573 3.763262 46 H 5.591814 6.854568 2.958827 9.579594 6.576970 47 H 6.618227 7.837110 3.472622 10.541175 7.685545 48 H 6.028580 6.809862 4.157301 11.270442 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325133 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811380 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953196 2.505703 1.501892 2.481009 17 C 7.163184 4.732704 4.781184 3.914677 4.691750 18 C 6.620819 4.331971 4.226437 3.661897 4.345058 19 C 10.283942 8.883725 8.850379 8.888764 9.227559 20 C 7.323157 5.299769 5.225424 4.916013 5.463376 21 C 8.297306 6.323701 6.461971 6.129584 6.763480 22 C 9.169045 7.399768 7.522649 7.323796 7.871662 23 C 9.172323 7.598251 7.554881 7.514456 7.902487 24 C 8.301191 6.773178 6.532759 6.569447 6.830688 25 C 7.334533 5.583038 5.284157 5.209678 5.523115 26 C 3.186990 2.502847 1.520204 2.534761 3.001301 27 C 3.558678 3.558897 2.529422 3.631764 3.688049 28 C 4.185991 4.691687 3.804271 4.784155 4.697496 29 C 4.493381 5.048923 4.347064 5.135736 5.137932 30 C 4.198647 4.366754 3.844404 4.425711 4.665961 31 C 3.550107 3.092092 2.557060 3.118744 3.624876 32 H 3.131345 4.454289 5.157423 6.596355 7.553061 33 H 1.080664 2.847369 3.527438 4.801007 5.821617 34 H 4.367847 2.664208 1.921353 2.471336 3.047984 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081405 5.685952 5.839993 4.953252 5.697587 37 H 8.536328 6.468915 6.753569 6.299206 7.052295 38 H 10.000316 8.254371 8.482531 8.257729 8.857436 39 H 8.558306 7.242861 6.880263 7.044924 7.164088 40 H 6.801300 5.117921 4.578766 4.582143 4.735606 41 H 3.866229 3.802878 2.723067 3.875150 3.838119 42 H 5.317320 6.094078 5.431388 6.189476 6.109228 43 H 4.861312 5.049463 4.694528 5.099566 5.379331 44 H 2.727156 1.090495 2.193534 2.810509 4.225313 45 H 3.309753 1.091109 2.181672 2.753609 4.188534 46 H 5.989649 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768927 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716914 3.032128 2.500736 3.716767 1.403224 22 C 5.971891 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451130 2.424764 25 C 4.148632 3.760449 2.481928 3.717060 1.403020 26 C 3.850539 6.217348 5.715418 10.201495 6.704822 27 C 4.868683 7.214054 6.515481 10.418054 7.307862 28 C 6.128997 8.515351 7.874787 11.750001 8.692424 29 C 6.577151 8.977098 8.523773 12.808451 9.494578 30 C 5.864867 8.202110 7.933818 12.641160 9.044729 31 C 4.514114 6.830389 6.574635 11.406108 7.713062 32 H 6.760684 7.930247 7.035219 8.807465 7.110777 33 H 5.676589 7.563479 7.156862 11.195683 8.010056 34 H 2.411573 4.130463 3.107316 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824472 2.746864 2.727993 4.584371 2.163250 38 H 6.862316 5.077540 4.648186 2.673236 3.408985 39 H 6.175242 5.882382 4.631241 2.673440 3.409785 40 H 3.767089 4.026926 2.681442 4.593204 2.153046 41 H 4.889045 7.109843 6.235672 9.645632 6.838940 42 H 7.644929 10.048613 9.603721 13.823509 10.567167 43 H 6.510230 8.766093 8.639192 13.541787 9.826111 44 H 3.358538 5.079302 4.952742 9.799782 6.063227 45 H 2.559667 3.873055 3.486731 8.044832 4.416087 46 H 2.756277 4.797540 4.168462 8.517325 5.049756 47 H 2.702843 4.532563 4.420773 9.432606 5.596546 48 H 3.435154 5.726781 5.396694 10.188778 6.502492 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967757 8.999352 8.948746 7.848951 6.649163 27 C 8.626414 9.519902 9.267742 8.056527 6.988395 28 C 10.012710 10.904176 10.626537 9.394504 8.353498 29 C 10.779935 11.772544 11.621583 10.443296 9.318882 30 C 10.267466 11.363469 11.376515 10.290892 9.073313 31 C 8.911969 10.034647 10.110560 9.076334 7.823789 32 H 7.870868 8.303512 8.027298 7.276905 6.788519 33 H 9.013809 9.972192 10.032683 9.142578 8.093480 34 H 5.029112 5.919984 5.767524 4.660868 3.470311 35 H 6.798027 8.064151 8.383623 7.524476 6.151317 36 H 2.940065 4.261569 5.278893 5.290528 4.290616 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173517 8.950667 8.566807 7.304546 6.340152 42 H 11.858484 12.838621 12.658134 11.460023 10.359178 43 H 11.003509 12.152394 12.248222 11.207621 9.956461 44 H 7.008766 8.164224 8.485008 7.726922 6.498096 45 H 5.334783 6.432242 6.740326 6.042853 4.862302 46 H 6.414288 7.393184 7.255116 6.088663 4.861367 47 H 6.810865 7.960169 8.092008 7.109731 5.797920 48 H 7.817831 8.910149 8.888494 7.764001 6.487886 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505319 5.409710 6.183888 6.968709 7.043652 33 H 3.030660 3.512072 3.879359 3.860342 3.416330 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762007 4.048221 5.009260 5.062525 4.102167 36 H 7.271775 8.289729 9.586771 10.019102 9.199822 37 H 8.272266 9.072990 10.446408 11.099583 10.462150 38 H 9.974971 10.538949 11.924226 12.763893 12.310528 39 H 8.074742 8.095898 9.377897 10.519140 10.509578 40 H 5.839960 6.066706 7.409622 8.421515 8.264751 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961397 4.031805 45 H 3.453183 4.464927 5.683819 6.108720 5.414064 46 H 3.329986 3.685398 4.785851 5.490956 5.257438 47 H 4.009112 4.748891 5.679453 6.002243 5.433258 48 H 2.665061 3.207687 3.966853 4.283288 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361000 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989125 4.939232 0.000000 35 H 2.822374 7.099864 4.712155 3.477652 0.000000 36 H 7.829595 8.735622 8.487384 5.170398 5.219459 37 H 9.082724 8.330950 9.187303 5.557951 6.815584 38 H 10.966896 9.052513 10.808164 6.942224 8.936791 39 H 9.373921 7.330101 9.424443 4.961404 8.060588 40 H 7.073563 6.440804 7.518545 2.702748 5.604249 41 H 3.371261 5.056075 4.098350 3.176404 4.531535 42 H 3.392062 7.725363 4.622344 6.934255 6.071686 43 H 2.137792 7.847879 3.938389 6.552723 4.573020 44 H 2.798013 5.163448 2.683091 3.642087 2.564055 45 H 4.096692 4.614387 3.792526 2.553047 3.056115 46 H 4.259934 7.311402 6.160075 2.614718 3.063811 47 H 4.433112 8.530625 6.745530 3.861262 2.517165 48 H 3.079325 7.764582 5.621798 3.716569 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726921 2.462430 0.000000 39 H 6.304289 4.964000 4.308053 0.000000 40 H 4.757452 4.302352 4.962821 2.477660 0.000000 41 H 8.185043 8.731390 9.990723 7.242121 5.376625 42 H 11.087236 12.184104 13.834460 11.493614 9.442176 43 H 9.715362 11.115014 13.068767 11.478058 9.187948 44 H 5.965134 7.011286 8.965120 8.253664 6.074908 45 H 4.771748 5.428786 7.244238 6.627710 4.575786 46 H 5.813793 6.860503 8.424264 6.308066 3.967225 47 H 5.432614 7.011649 8.900192 7.514953 5.116652 48 H 6.732036 8.111480 9.907128 8.017530 5.634203 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958045 4.510629 0.000000 45 H 4.539421 7.164354 6.068055 1.773115 0.000000 46 H 3.523768 6.454824 6.092445 4.758596 4.400917 47 H 4.916921 6.925441 6.014077 4.910572 4.845286 48 H 3.563209 5.188125 4.585722 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8430839201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7886752992 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000010 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1346 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3420 1023. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000333 -0.000002980 -0.000001842 2 9 -0.000000548 -0.000001607 -0.000000996 3 9 0.000002128 0.000002576 0.000001280 4 8 0.000000628 0.000000857 0.000000411 5 7 -0.000002076 0.000000630 0.000000848 6 7 -0.000002316 0.000001475 0.000001221 7 7 -0.000002724 0.000002195 0.000001786 8 7 0.000000381 -0.000000932 -0.000000608 9 7 0.000000132 0.000002061 0.000001265 10 6 -0.000002749 0.000002312 0.000001970 11 6 -0.000002480 0.000001033 0.000001170 12 6 -0.000001333 -0.000000329 -0.000000009 13 6 0.000000045 -0.000000161 -0.000000137 14 6 0.000000775 -0.000001252 -0.000000997 15 6 0.000002262 -0.000001205 -0.000001129 16 6 0.000000454 -0.000001728 -0.000001018 17 6 -0.000000282 -0.000002582 -0.000001594 18 6 0.000000081 -0.000001330 -0.000000881 19 6 0.000000268 0.000001388 0.000001028 20 6 0.000000021 -0.000000607 -0.000000478 21 6 -0.000000696 -0.000001038 -0.000000587 22 6 -0.000000788 -0.000000278 -0.000000052 23 6 0.000000093 0.000000763 0.000000419 24 6 0.000000817 0.000001151 0.000000482 25 6 0.000000718 0.000000493 0.000000149 26 6 0.000000556 0.000000130 0.000000007 27 6 0.000001155 0.000001207 0.000000608 28 6 0.000001419 0.000001578 0.000000714 29 6 0.000001126 0.000000791 0.000000334 30 6 0.000000429 -0.000000272 -0.000000211 31 6 0.000000166 -0.000000537 -0.000000454 32 1 -0.000002991 0.000003071 0.000002446 33 1 -0.000002320 0.000000696 0.000000793 34 1 0.000000575 0.000000450 0.000000177 35 1 0.000000348 -0.000002023 -0.000001317 36 1 -0.000000716 -0.000003105 -0.000001874 37 1 -0.000001280 -0.000001874 -0.000000943 38 1 -0.000001212 -0.000000639 -0.000000163 39 1 0.000001425 0.000001984 0.000001028 40 1 0.000001361 0.000000735 0.000000273 41 1 0.000001459 0.000001814 0.000000918 42 1 0.000001354 0.000001081 0.000000464 43 1 0.000000144 -0.000000873 -0.000000571 44 1 -0.000001851 -0.000001081 -0.000000297 45 1 -0.000001691 -0.000000631 -0.000000141 46 1 0.000002728 -0.000000452 -0.000000738 47 1 0.000002738 -0.000001959 -0.000001694 48 1 0.000002599 -0.000000997 -0.000001061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003105 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 0.000000188 RMS 0.000000044 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= -3.18D-11 DEPred=-8.91D-12 R= 3.57D+00 Trust test= 3.57D+00 RLast= 5.73D-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 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-3.45329327D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278080D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 -0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89459 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82475 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00000 -0.00000 2.59040 D16 0.54158 -0.00000 0.00000 -0.00000 -0.00000 0.54157 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94594 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10195 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06660 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11688 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33833 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80525 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81010 0.00000 0.00000 0.00001 0.00001 -1.81009 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27574 0.00000 0.00000 0.00001 0.00001 0.27575 D68 -2.86784 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00003 0.00003 2.85480 D74 -0.28468 0.00000 0.00000 0.00002 0.00002 -0.28465 D75 -0.29985 0.00000 0.00000 0.00003 0.00003 -0.29982 D76 2.84389 0.00000 0.00000 0.00003 0.00003 2.84392 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02811 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.644022D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995287 7.984986 6.706999 2 9 0 -2.013255 10.796962 2.824109 3 9 0 2.464996 9.474902 0.055333 4 8 0 1.049348 8.394184 4.508632 5 7 0 1.082636 11.161254 5.094713 6 7 0 2.109833 10.877142 5.921979 7 7 0 2.698306 12.493207 4.451687 8 7 0 -0.529510 7.361457 6.476907 9 7 0 3.814725 4.262550 11.911974 10 6 0 3.050891 11.702710 5.498305 11 6 0 1.451417 12.117198 4.223882 12 6 0 -0.144334 10.404385 5.144987 13 6 0 -0.083829 9.167763 4.205479 14 6 0 -1.387562 8.322388 4.373127 15 6 0 -1.376801 7.100110 3.447923 16 6 0 -1.519751 7.874609 5.800607 17 6 0 -2.201349 7.297028 8.062447 18 6 0 -0.888215 7.035639 7.764944 19 6 0 3.015741 4.734973 11.210637 20 6 0 0.111598 6.450097 8.664309 21 6 0 -0.089929 6.416664 10.052583 22 6 0 0.857126 5.851869 10.892020 23 6 0 2.034205 5.314810 10.349167 24 6 0 2.251436 5.349845 8.964348 25 6 0 1.294787 5.913956 8.134136 26 6 0 0.063572 9.644276 2.769432 27 6 0 1.204416 9.322824 2.034222 28 6 0 1.351652 9.799480 0.739528 29 6 0 0.395578 10.598719 0.128776 30 6 0 -0.747998 10.925734 0.851696 31 6 0 -0.893005 10.448038 2.145214 32 1 0 4.024836 11.739387 5.967469 33 1 0 0.788550 12.504017 3.463085 34 1 0 0.848973 7.941035 5.352918 35 1 0 -2.242250 8.957271 4.125861 36 1 0 -2.739496 7.104866 8.980145 37 1 0 -0.985617 6.851333 10.484962 38 1 0 0.697356 5.831361 11.965101 39 1 0 3.163199 4.933196 8.548636 40 1 0 1.454086 5.936166 7.061433 41 1 0 1.973099 8.705227 2.482051 42 1 0 0.544969 10.954412 -0.884951 43 1 0 -1.528245 11.547353 0.425292 44 1 0 -0.975339 11.056837 4.874955 45 1 0 -0.275449 10.079371 6.178279 46 1 0 -0.498785 6.482918 3.651679 47 1 0 -2.274112 6.495441 3.601929 48 1 0 -1.346569 7.413061 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893713 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621616 4.241521 4.796236 0.000000 5 N 5.414573 3.856539 5.490907 2.828653 0.000000 6 N 5.919720 5.157817 6.042347 3.047501 1.349156 7 N 7.604439 5.265459 5.337839 4.418631 2.190427 8 N 2.553779 5.229448 7.393939 2.726431 4.352922 9 N 9.344762 12.619556 13.021916 8.917802 10.076283 10 C 7.199909 5.798040 5.910359 3.991487 2.080886 11 C 6.558523 3.963122 5.038439 3.755472 1.344683 12 C 4.052321 3.005570 5.794576 2.422959 1.442510 13 C 4.016610 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900325 2.441730 3.831674 15 C 3.744873 3.802753 5.648779 2.947190 5.025300 16 C 1.735205 4.200385 7.172679 2.922230 4.251205 17 C 1.714895 6.302785 9.520073 4.939674 5.875734 18 C 2.541705 6.310715 8.753978 4.025340 5.294817 19 C 8.183997 11.505318 12.133055 7.885010 9.079565 20 C 3.979910 7.584073 9.423501 4.682787 5.989986 21 C 4.700391 8.668162 10.762224 5.995325 6.961790 22 C 6.075004 9.888590 11.538864 6.873714 7.864426 23 C 6.759514 10.151967 11.111029 6.675653 7.918061 24 C 6.290286 9.249930 9.819992 5.528690 7.079029 25 C 4.972990 7.936200 8.905996 4.399551 6.067721 26 C 5.254930 2.375896 3.627928 2.357817 2.957473 27 C 6.423563 3.626350 2.351210 2.647475 3.572291 28 C 7.602563 4.082040 1.346480 4.033905 4.571043 29 C 7.848731 3.620304 2.356024 4.946770 5.044703 30 C 6.926967 2.346885 3.614200 4.797122 4.627082 31 C 5.594291 1.355584 4.073177 3.684670 3.620964 32 H 7.995284 6.872220 6.520302 4.708728 3.122896 33 H 6.727707 3.342519 4.857858 4.248754 2.133473 34 H 4.076003 4.769019 5.747059 0.978935 3.238994 35 H 2.859139 2.265273 6.244622 3.361279 4.105008 36 H 2.450966 7.214969 10.599815 6.001009 6.794082 37 H 4.426844 8.678288 11.294556 6.499076 7.204712 38 H 6.776530 10.749992 12.579448 7.892458 8.703932 39 H 7.115617 9.692762 9.656643 5.724372 7.419369 40 H 4.911233 7.321523 7.913913 3.566855 5.595311 41 H 6.561539 4.514795 2.592937 2.248799 3.694725 42 H 8.887554 4.508484 2.599922 5.991653 6.007350 43 H 7.369023 2.559813 4.514188 5.767159 5.363698 44 H 4.107657 2.313174 6.129207 3.365007 2.072307 45 H 3.473257 3.845173 6.735420 2.717106 2.046700 46 H 4.221813 4.646447 5.538020 2.604616 5.144907 47 H 3.518565 4.379056 6.626815 3.933538 5.938516 48 H 4.646171 3.474806 4.927618 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431040 6.391805 0.000000 9 N 9.085127 11.164498 7.616794 0.000000 10 C 1.321610 1.358164 5.711691 9.852644 0.000000 11 C 2.203357 1.322123 5.622923 11.242218 2.086688 12 C 2.430738 3.595059 3.343917 9.959338 3.466979 13 C 3.268105 4.342750 2.936113 9.932266 4.233654 14 C 4.599726 5.839197 2.466887 10.018997 5.691438 15 C 5.704695 6.833706 3.156097 10.326851 6.707641 16 C 4.712093 6.398675 1.304333 8.879888 5.969633 17 C 5.998760 8.002780 2.305024 7.760160 7.319214 18 C 5.209795 7.322968 1.376178 6.856057 6.514274 19 C 8.155784 10.294385 6.471122 1.163372 9.010069 20 C 5.577817 7.807459 2.454857 5.389420 6.800953 21 C 6.465037 8.721735 3.724422 4.831549 7.651698 22 C 7.178018 9.432667 4.867734 3.509080 8.254521 23 C 7.109519 9.314006 5.075017 2.592271 8.085159 24 C 6.310870 8.461172 4.238821 3.509214 7.280899 25 C 5.494648 7.669214 2.858273 4.832111 6.598574 26 C 3.955464 4.229446 4.394130 11.252564 4.539600 27 C 4.283730 4.257602 5.156638 11.401319 4.590555 28 C 5.347335 4.780143 6.511547 12.710148 5.399597 29 C 6.047925 5.251590 7.185710 13.808742 6.091085 30 C 5.820424 5.224358 6.662943 13.694752 6.051960 31 C 4.844081 4.732869 5.331292 12.482491 5.326512 32 H 2.100660 2.150703 6.337812 9.554286 1.081679 33 H 3.230893 2.150493 6.104615 12.184549 3.146807 34 H 3.245663 4.995450 1.870689 8.083821 4.361167 35 H 5.084543 6.084251 3.317759 10.924785 6.118691 36 H 6.862830 8.894428 3.349041 7.722188 8.172635 37 H 6.827134 9.044470 4.066050 5.637504 8.043383 38 H 7.998395 10.238916 5.828093 3.490270 9.046067 39 H 6.583267 8.611323 4.881046 3.490888 7.425864 40 H 5.112886 7.166146 2.511529 5.648129 6.184350 41 H 4.070506 4.330610 4.901800 10.585481 4.386835 42 H 6.984918 5.956883 8.262009 14.806540 6.898228 43 H 6.625584 5.913562 7.425715 14.613676 6.835793 44 H 3.262949 3.967113 4.052265 10.891588 4.125075 45 H 2.528181 4.201303 2.746049 9.134561 3.763261 46 H 5.591812 6.854559 2.958833 9.579608 6.576964 47 H 6.618226 7.837106 3.472624 10.541186 7.685541 48 H 6.028582 6.809859 4.157305 11.270453 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325129 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811376 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953198 2.505705 1.501892 2.481009 17 C 7.163192 4.732711 4.781187 3.914677 4.691747 18 C 6.620818 4.331973 4.226439 3.661898 4.345060 19 C 10.283924 8.883716 8.850378 8.888766 9.227568 20 C 7.323150 5.299766 5.225425 4.916014 5.463380 21 C 8.297324 6.323716 6.461982 6.129588 6.763481 22 C 9.169056 7.399778 7.522658 7.323800 7.871665 23 C 9.172308 7.598244 7.554881 7.514458 7.902495 24 C 8.301151 6.773154 6.532748 6.569446 6.830701 25 C 7.334495 5.583013 5.284145 5.209676 5.523127 26 C 3.186986 2.502848 1.520204 2.534761 3.001300 27 C 3.558672 3.558899 2.529422 3.631763 3.688046 28 C 4.185988 4.691689 3.804271 4.784154 4.697494 29 C 4.493381 5.048925 4.347065 5.135736 5.137930 30 C 4.198649 4.366756 3.844404 4.425712 4.665960 31 C 3.550108 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596352 7.553058 33 H 1.080664 2.847370 3.527433 4.801006 5.821613 34 H 4.367836 2.664205 1.921353 2.471337 3.047988 35 H 4.861885 2.744815 2.170122 1.093028 2.158158 36 H 8.081414 5.685959 5.839996 4.953252 5.697582 37 H 8.536368 6.468947 6.753590 6.299213 7.052292 38 H 10.000341 8.254390 8.482545 8.257734 8.857436 39 H 8.558246 7.242825 6.880244 7.044922 7.164104 40 H 6.801239 5.117880 4.578741 4.582139 4.735624 41 H 3.866222 3.802878 2.723067 3.875149 3.838117 42 H 5.317321 6.094081 5.431388 6.189476 6.109226 43 H 4.861316 5.049465 4.694528 5.099568 5.379331 44 H 2.727160 1.090495 2.193534 2.810511 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989642 4.211117 2.772593 2.166578 1.092407 47 H 6.772779 4.711350 3.507551 2.172200 1.092936 48 H 5.768925 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610088 5.692691 0.000000 20 C 3.590449 2.535598 1.466745 4.226048 0.000000 21 C 4.716916 3.032125 2.500736 3.716767 1.403224 22 C 5.971893 4.410129 3.771753 2.451243 2.424125 23 C 6.314474 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760037 2.451131 2.424764 25 C 4.148631 3.760452 2.481929 3.717061 1.403020 26 C 3.850540 6.217350 5.715420 10.201495 6.704823 27 C 4.868683 7.214055 6.515481 10.418054 7.307863 28 C 6.128997 8.515352 7.874788 11.750001 8.692424 29 C 6.577152 8.977100 8.523774 12.808450 9.494579 30 C 5.864869 8.202113 7.933820 12.641159 9.044730 31 C 4.514116 6.830393 6.574637 11.406107 7.713064 32 H 6.760681 7.930251 7.035214 8.807434 7.110764 33 H 5.676590 7.563488 7.156863 11.195668 8.010052 34 H 2.411574 4.130467 3.107319 7.020440 3.705661 35 H 2.121070 4.272563 4.332322 9.781019 5.694211 36 H 3.491381 1.081063 2.215569 6.611674 2.942314 37 H 4.824476 2.746858 2.727994 4.584370 2.163250 38 H 6.862318 5.077537 4.648187 2.673236 3.408985 39 H 6.175241 5.882386 4.631241 2.673441 3.409786 40 H 3.767087 4.026932 2.681444 4.593204 2.153046 41 H 4.889043 7.109843 6.235672 9.645632 6.838940 42 H 7.644930 10.048615 9.603723 13.823509 10.567168 43 H 6.510233 8.766097 8.639195 13.541786 9.826113 44 H 3.358540 5.079308 4.952743 9.799773 6.063224 45 H 2.559668 3.873063 3.486732 8.044822 4.416082 46 H 2.756278 4.797538 4.168466 8.517338 5.049762 47 H 2.702841 4.532555 4.420772 9.432615 5.596549 48 H 3.435153 5.726777 5.396696 10.188789 6.502496 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410826 1.386597 0.000000 26 C 7.967768 8.999361 8.948746 7.848941 6.649152 27 C 8.626425 9.519911 9.267742 8.056516 6.988383 28 C 10.012721 10.904186 10.626538 9.394494 8.353487 29 C 10.779946 11.772554 11.621583 10.443286 9.318872 30 C 10.267477 11.363478 11.376515 10.290883 9.073303 31 C 8.911980 10.034656 10.110561 9.076324 7.823779 32 H 7.870885 8.303521 8.027271 7.276846 6.788465 33 H 9.013826 9.972203 10.032671 9.142544 8.093447 34 H 5.029124 5.919994 5.767525 4.660858 3.470298 35 H 6.798030 8.064153 8.383623 7.524473 6.151315 36 H 2.940059 4.261566 5.278896 5.290534 4.290622 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173528 8.950677 8.566807 7.304535 6.340139 42 H 11.858495 12.838631 12.658134 11.460013 10.359168 43 H 11.003520 12.152403 12.248222 11.207612 9.956452 44 H 7.008779 8.164232 8.485000 7.726899 6.498073 45 H 5.334799 6.432251 6.740316 6.042827 4.862274 46 H 6.414291 7.393189 7.255127 6.088680 4.861383 47 H 6.810859 7.960167 8.092015 7.109747 5.797936 48 H 7.817833 8.910153 8.888503 7.764013 6.487897 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505320 5.409711 6.183892 6.968714 7.043658 33 H 3.030654 3.512063 3.879351 3.860337 3.416330 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062527 4.102169 36 H 7.271778 8.289730 9.586772 10.019103 9.199825 37 H 8.272287 9.073010 10.446428 11.099603 10.462171 38 H 9.974985 10.538965 11.924242 12.763909 12.310543 39 H 8.074724 8.095878 9.377877 10.519121 10.509561 40 H 5.839938 6.066682 7.409599 8.421494 8.264732 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978430 4.908930 4.961401 4.031809 45 H 3.453184 4.464927 5.683819 6.108722 5.414066 46 H 3.329983 3.685393 4.785846 5.490951 5.257435 47 H 4.009112 4.748890 5.679452 6.002243 5.433259 48 H 2.665062 3.207686 3.966852 4.283286 3.885555 31 32 33 34 35 31 C 0.000000 32 H 6.361004 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989114 4.939223 0.000000 35 H 2.822376 7.099864 4.712157 3.477652 0.000000 36 H 7.829598 8.735627 8.487395 5.170402 5.219458 37 H 9.082745 8.330994 9.187342 5.557971 6.815590 38 H 10.966911 9.052540 10.808188 6.942238 8.936794 39 H 9.373904 7.330012 9.424389 4.961386 8.060584 40 H 7.073544 6.440721 7.518491 2.702718 5.604245 41 H 3.371261 5.056074 4.098339 3.176402 4.531535 42 H 3.392062 7.725369 4.622340 6.934254 6.071688 43 H 2.137792 7.847885 3.938391 6.552724 4.573022 44 H 2.798017 5.163449 2.683097 3.642085 2.564057 45 H 4.096693 4.614385 3.792529 2.553042 3.056114 46 H 4.259932 7.311395 6.160067 2.614722 3.063811 47 H 4.433114 8.530621 6.745528 3.861264 2.517166 48 H 3.079325 7.764581 5.621794 3.716574 2.482325 36 37 38 39 40 36 H 0.000000 37 H 2.324831 0.000000 38 H 4.726915 2.462429 0.000000 39 H 6.304297 4.963999 4.308053 0.000000 40 H 4.757462 4.302352 4.962821 2.477659 0.000000 41 H 8.185043 8.731409 9.990739 7.242100 5.376598 42 H 11.087238 12.184124 13.834476 11.493596 9.442156 43 H 9.715365 11.115034 13.068781 11.478041 9.187930 44 H 5.965141 7.011315 8.965137 8.253630 6.074871 45 H 4.771757 5.428820 7.244257 6.627671 4.575741 46 H 5.813790 6.860502 8.424267 6.308087 3.967249 47 H 5.432605 7.011635 8.900184 7.514977 5.116680 48 H 6.732032 8.111479 9.907131 8.017545 5.634218 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510633 0.000000 45 H 4.539421 7.164356 6.068057 1.773115 0.000000 46 H 3.523762 6.454820 6.092442 4.758597 4.400916 47 H 4.916918 6.925441 6.014079 4.910575 4.845285 48 H 3.563209 5.188124 4.585721 4.419878 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432113574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888027374 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000011 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 565. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1645 1455. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 565. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2198 1152. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000090 -0.000003061 -0.000001913 2 9 -0.000000483 -0.000001649 -0.000000893 3 9 0.000002084 0.000002600 0.000001296 4 8 0.000000622 0.000000632 0.000000317 5 7 -0.000002052 0.000000740 0.000000694 6 7 -0.000002181 0.000001420 0.000001382 7 7 -0.000002968 0.000002108 0.000001912 8 7 0.000000514 -0.000000836 -0.000000652 9 7 0.000000136 0.000002058 0.000001255 10 6 -0.000002716 0.000002327 0.000001854 11 6 -0.000002289 0.000001249 0.000001064 12 6 -0.000001546 -0.000000410 0.000000028 13 6 0.000000221 -0.000000190 -0.000000130 14 6 0.000000741 -0.000001384 -0.000000916 15 6 0.000002345 -0.000001142 -0.000001124 16 6 0.000000272 -0.000001525 -0.000001171 17 6 -0.000000437 -0.000002486 -0.000001499 18 6 -0.000000035 -0.000001414 -0.000000862 19 6 0.000000091 0.000001486 0.000000887 20 6 0.000000060 -0.000000691 -0.000000343 21 6 -0.000000669 -0.000000992 -0.000000503 22 6 -0.000000568 -0.000000357 -0.000000126 23 6 0.000000037 0.000000781 0.000000453 24 6 0.000000819 0.000001125 0.000000631 25 6 0.000000822 0.000000393 0.000000156 26 6 0.000000437 0.000000178 0.000000022 27 6 0.000001186 0.000001254 0.000000556 28 6 0.000001512 0.000001499 0.000000747 29 6 0.000001091 0.000000831 0.000000326 30 6 0.000000456 -0.000000263 -0.000000281 31 6 0.000000134 -0.000000613 -0.000000320 32 1 -0.000003048 0.000003080 0.000002458 33 1 -0.000002320 0.000000643 0.000000828 34 1 0.000000531 0.000000458 0.000000219 35 1 0.000000354 -0.000001994 -0.000001345 36 1 -0.000000665 -0.000003143 -0.000001853 37 1 -0.000001293 -0.000001812 -0.000000957 38 1 -0.000001214 -0.000000601 -0.000000200 39 1 0.000001376 0.000001957 0.000001016 40 1 0.000001328 0.000000718 0.000000203 41 1 0.000001450 0.000001829 0.000000905 42 1 0.000001355 0.000001084 0.000000456 43 1 0.000000139 -0.000000872 -0.000000581 44 1 -0.000001836 -0.000000984 -0.000000403 45 1 -0.000001740 -0.000000613 -0.000000072 46 1 0.000002707 -0.000000455 -0.000000744 47 1 0.000002729 -0.000001964 -0.000001703 48 1 0.000002602 -0.000001000 -0.000001073 ------------------------------------------------------------------- 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 0.000000185 RMS 0.000000043 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= -5.46D-12 DEPred=-9.64D-12 R= 5.66D-01 Trust test= 5.66D-01 RLast= 5.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-3.30593621D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278070D-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 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89459 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82475 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59041 D16 0.54157 0.00000 0.00000 0.00000 0.00000 0.54158 D17 1.48099 0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94594 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10195 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06660 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11688 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14163 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33833 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80525 D65 -1.81009 -0.00000 0.00000 -0.00001 -0.00001 -1.81010 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27575 -0.00000 0.00000 -0.00001 -0.00001 0.27574 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86784 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85480 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28465 -0.00000 0.00000 -0.00002 -0.00002 -0.28468 D75 -0.29982 -0.00000 0.00000 -0.00003 -0.00003 -0.29985 D76 2.84392 -0.00000 0.00000 -0.00003 -0.00003 2.84389 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02811 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 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 0.000020 0.000004 NO Predicted change in Energy=-9.333300D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995282 7.984993 6.707000 2 9 0 -2.013256 10.796953 2.824107 3 9 0 2.465006 9.474911 0.055339 4 8 0 1.049351 8.394186 4.508636 5 7 0 1.082628 11.161261 5.094712 6 7 0 2.109827 10.877154 5.921977 7 7 0 2.698287 12.493229 4.451691 8 7 0 -0.529508 7.361454 6.476907 9 7 0 3.814719 4.262528 11.911968 10 6 0 3.050878 11.702731 5.498306 11 6 0 1.451401 12.117211 4.223885 12 6 0 -0.144338 10.404385 5.144985 13 6 0 -0.083827 9.167762 4.205479 14 6 0 -1.387558 8.322384 4.373126 15 6 0 -1.376791 7.100105 3.447924 16 6 0 -1.519749 7.874608 5.800607 17 6 0 -2.201345 7.297037 8.062450 18 6 0 -0.888212 7.035641 7.764945 19 6 0 3.015736 4.734956 11.210632 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089912 6.416693 10.052586 22 6 0 0.857141 5.851893 10.892021 23 6 0 2.034202 5.314799 10.349164 24 6 0 2.251417 5.349803 8.964341 25 6 0 1.294771 5.913920 8.134131 26 6 0 0.063575 9.644275 2.769433 27 6 0 1.204423 9.322827 2.034225 28 6 0 1.351659 9.799484 0.739532 29 6 0 0.395583 10.598719 0.128778 30 6 0 -0.747997 10.925730 0.851695 31 6 0 -0.893003 10.448033 2.145214 32 1 0 4.024823 11.739414 5.967470 33 1 0 0.788531 12.504027 3.463089 34 1 0 0.848974 7.941035 5.352921 35 1 0 -2.242247 8.957264 4.125856 36 1 0 -2.739489 7.104877 8.980150 37 1 0 -0.985585 6.851391 10.484966 38 1 0 0.697385 5.831409 11.965105 39 1 0 3.163167 4.933127 8.548626 40 1 0 1.454056 5.936108 7.061425 41 1 0 1.973107 8.705234 2.482056 42 1 0 0.544974 10.954413 -0.884949 43 1 0 -1.528244 11.547345 0.425290 44 1 0 -0.975345 11.056834 4.874950 45 1 0 -0.275455 10.079374 6.178278 46 1 0 -0.498775 6.482914 3.651684 47 1 0 -2.274102 6.495434 3.601927 48 1 0 -1.346555 7.413054 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893706 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621613 4.241520 4.796238 0.000000 5 N 5.414564 3.856535 5.490904 2.828657 0.000000 6 N 5.919713 5.157814 6.042341 3.047503 1.349156 7 N 7.604430 5.265455 5.337843 4.418641 2.190427 8 N 2.553779 5.229446 7.393939 2.726430 4.352927 9 N 9.344761 12.619557 13.021916 8.917801 10.076299 10 C 7.199901 5.798036 5.910356 3.991495 2.080886 11 C 6.558512 3.963118 5.038444 3.755482 1.344683 12 C 4.052312 3.005568 5.794575 2.422961 1.442510 13 C 4.016606 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900326 2.441730 3.831674 15 C 3.744879 3.802752 5.648782 2.947188 5.025300 16 C 1.735204 4.200381 7.172680 2.922229 4.251204 17 C 1.714895 6.302780 9.520073 4.939671 5.875728 18 C 2.541705 6.310711 8.753978 4.025337 5.294818 19 C 8.183995 11.505319 12.133055 7.885010 9.079580 20 C 3.979910 7.584071 9.423501 4.682785 5.989991 21 C 4.700392 8.668151 10.762213 5.995313 6.961773 22 C 6.075004 9.888581 11.538854 6.873704 7.864415 23 C 6.759512 10.151966 11.111029 6.675652 7.918073 24 C 6.290284 9.249938 9.820003 5.528701 7.079064 25 C 4.972987 7.936208 8.906008 4.399564 6.067756 26 C 5.254927 2.375896 3.627928 2.357818 2.957472 27 C 6.423562 3.626350 2.351210 2.647476 3.572290 28 C 7.602562 4.082040 1.346480 4.033906 4.571040 29 C 7.848729 3.620304 2.356024 4.946771 5.044699 30 C 6.926963 2.346885 3.614200 4.797123 4.627078 31 C 5.594286 1.355584 4.073177 3.684670 3.620960 32 H 7.995278 6.872216 6.520299 4.708735 3.122896 33 H 6.727694 3.342515 4.857867 4.248763 2.133473 34 H 4.076000 4.769018 5.747061 0.978935 3.239000 35 H 2.859139 2.265269 6.244622 3.361279 4.105007 36 H 2.450968 7.214964 10.599815 6.001005 6.794075 37 H 4.426846 8.678268 11.294537 6.499054 7.204674 38 H 6.776532 10.749979 12.579432 7.892442 8.703909 39 H 7.115614 9.692777 9.656664 5.724392 7.419422 40 H 4.911228 7.321539 7.913936 3.566884 5.595368 41 H 6.561539 4.514795 2.592937 2.248800 3.694725 42 H 8.887551 4.508484 2.599922 5.991654 6.007346 43 H 7.369019 2.559814 4.514188 5.767159 5.363694 44 H 4.107647 2.313169 6.129204 3.365008 2.072306 45 H 3.473246 3.845170 6.735420 2.717108 2.046701 46 H 4.221818 4.646447 5.538027 2.604615 5.144909 47 H 3.518575 4.379054 6.626817 3.933537 5.938517 48 H 4.646177 3.474806 4.927619 3.338423 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431047 6.391813 0.000000 9 N 9.085148 11.164524 7.616793 0.000000 10 C 1.321610 1.358164 5.711699 9.852671 0.000000 11 C 2.203357 1.322123 5.622929 11.242238 2.086688 12 C 2.430738 3.595059 3.343920 9.959347 3.466979 13 C 3.268104 4.342754 2.936113 9.932267 4.233656 14 C 4.599728 5.839200 2.466886 10.018994 5.691440 15 C 5.704695 6.833710 3.156094 10.326841 6.707644 16 C 4.712095 6.398677 1.304333 8.879887 5.969635 17 C 5.998756 8.002774 2.305024 7.760158 7.319209 18 C 5.209798 7.322971 1.376178 6.856057 6.514278 19 C 8.155803 10.294409 6.471120 1.163372 9.010094 20 C 5.577826 7.807469 2.454856 5.389419 6.800964 21 C 6.465020 8.721718 3.724419 4.831549 7.651681 22 C 7.178008 9.432657 4.867731 3.509080 8.254511 23 C 7.109536 9.314025 5.075016 2.592271 8.085180 24 C 6.310914 8.461220 4.238822 3.509214 7.280950 25 C 5.494691 7.669259 2.858276 4.832110 6.598622 26 C 3.955461 4.229449 4.394130 11.252565 4.539600 27 C 4.283726 4.257607 5.156638 11.401319 4.590555 28 C 5.347329 4.780146 6.511547 12.710148 5.399595 29 C 6.047919 5.251590 7.185709 13.808743 6.091081 30 C 5.820419 5.224356 6.662942 13.694753 6.051956 31 C 4.844077 4.732867 5.331291 12.482492 5.326509 32 H 2.100660 2.150703 6.337822 9.554319 1.081679 33 H 3.230893 2.150493 6.104619 12.184567 3.146808 34 H 3.245669 4.995462 1.870687 8.083820 4.361178 35 H 5.084544 6.084250 3.317759 10.924785 6.118691 36 H 6.862825 8.894419 3.349041 7.722186 8.172628 37 H 6.827094 9.044428 4.066044 5.637505 8.043340 38 H 7.998370 10.238889 5.828089 3.490270 9.046040 39 H 6.583332 8.611396 4.881049 3.490887 7.425941 40 H 5.112955 7.166217 2.511533 5.648129 6.184426 41 H 4.070502 4.330618 4.901801 10.585481 4.386837 42 H 6.984911 5.956882 8.262009 14.806541 6.898223 43 H 6.625578 5.913558 7.425713 14.613678 6.835788 44 H 3.262949 3.967109 4.052267 10.891599 4.125073 45 H 2.528184 4.201303 2.746053 9.134573 3.763262 46 H 5.591814 6.854568 2.958827 9.579595 6.576970 47 H 6.618227 7.837110 3.472622 10.541176 7.685545 48 H 6.028580 6.809862 4.157302 11.270442 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325133 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811380 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953196 2.505704 1.501892 2.481009 17 C 7.163185 4.732705 4.781184 3.914677 4.691750 18 C 6.620819 4.331971 4.226437 3.661897 4.345058 19 C 10.283942 8.883725 8.850379 8.888764 9.227559 20 C 7.323157 5.299769 5.225424 4.916013 5.463377 21 C 8.297306 6.323701 6.461971 6.129584 6.763480 22 C 9.169045 7.399768 7.522649 7.323796 7.871662 23 C 9.172323 7.598251 7.554881 7.514456 7.902487 24 C 8.301190 6.773177 6.532759 6.569447 6.830689 25 C 7.334533 5.583037 5.284157 5.209678 5.523116 26 C 3.186990 2.502847 1.520204 2.534761 3.001301 27 C 3.558678 3.558897 2.529422 3.631764 3.688049 28 C 4.185991 4.691687 3.804271 4.784155 4.697496 29 C 4.493381 5.048923 4.347064 5.135736 5.137932 30 C 4.198647 4.366754 3.844404 4.425711 4.665961 31 C 3.550107 3.092092 2.557060 3.118744 3.624876 32 H 3.131345 4.454289 5.157423 6.596355 7.553061 33 H 1.080664 2.847369 3.527438 4.801007 5.821617 34 H 4.367846 2.664208 1.921353 2.471336 3.047984 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081405 5.685952 5.839993 4.953252 5.697586 37 H 8.536328 6.468915 6.753570 6.299206 7.052295 38 H 10.000317 8.254371 8.482531 8.257729 8.857436 39 H 8.558305 7.242861 6.880263 7.044924 7.164089 40 H 6.801299 5.117920 4.578766 4.582143 4.735607 41 H 3.866229 3.802878 2.723067 3.875150 3.838119 42 H 5.317320 6.094078 5.431388 6.189476 6.109228 43 H 4.861312 5.049463 4.694528 5.099566 5.379331 44 H 2.727156 1.090495 2.193534 2.810510 4.225313 45 H 3.309753 1.091109 2.181672 2.753609 4.188534 46 H 5.989649 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768927 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716914 3.032127 2.500736 3.716767 1.403224 22 C 5.971891 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942896 3.760036 2.451131 2.424764 25 C 4.148632 3.760449 2.481928 3.717060 1.403020 26 C 3.850539 6.217348 5.715418 10.201495 6.704822 27 C 4.868683 7.214054 6.515481 10.418054 7.307862 28 C 6.128997 8.515351 7.874787 11.750001 8.692424 29 C 6.577151 8.977098 8.523773 12.808451 9.494578 30 C 5.864867 8.202110 7.933818 12.641160 9.044729 31 C 4.514114 6.830389 6.574635 11.406108 7.713062 32 H 6.760684 7.930248 7.035219 8.807464 7.110777 33 H 5.676589 7.563480 7.156862 11.195683 8.010056 34 H 2.411573 4.130463 3.107316 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824472 2.746864 2.727993 4.584371 2.163250 38 H 6.862316 5.077540 4.648186 2.673236 3.408985 39 H 6.175242 5.882382 4.631241 2.673440 3.409785 40 H 3.767089 4.026926 2.681442 4.593205 2.153046 41 H 4.889045 7.109843 6.235672 9.645632 6.838940 42 H 7.644929 10.048613 9.603721 13.823509 10.567167 43 H 6.510230 8.766093 8.639192 13.541787 9.826111 44 H 3.358538 5.079302 4.952742 9.799782 6.063227 45 H 2.559667 3.873055 3.486731 8.044832 4.416087 46 H 2.756277 4.797540 4.168463 8.517326 5.049756 47 H 2.702843 4.532563 4.420773 9.432606 5.596546 48 H 3.435154 5.726781 5.396694 10.188779 6.502492 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967757 8.999352 8.948746 7.848951 6.649163 27 C 8.626414 9.519902 9.267742 8.056527 6.988394 28 C 10.012710 10.904176 10.626537 9.394504 8.353498 29 C 10.779936 11.772544 11.621583 10.443296 9.318882 30 C 10.267466 11.363469 11.376515 10.290892 9.073312 31 C 8.911969 10.034647 10.110560 9.076333 7.823788 32 H 7.870868 8.303512 8.027297 7.276904 6.788518 33 H 9.013809 9.972192 10.032683 9.142578 8.093480 34 H 5.029113 5.919984 5.767524 4.660867 3.470311 35 H 6.798027 8.064151 8.383623 7.524476 6.151317 36 H 2.940065 4.261569 5.278893 5.290528 4.290616 37 H 1.085424 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173517 8.950667 8.566807 7.304546 6.340152 42 H 11.858484 12.838621 12.658134 11.460023 10.359178 43 H 11.003509 12.152394 12.248222 11.207621 9.956461 44 H 7.008767 8.164224 8.485008 7.726921 6.498096 45 H 5.334784 6.432242 6.740325 6.042853 4.862302 46 H 6.414288 7.393184 7.255116 6.088664 4.861367 47 H 6.810865 7.960169 8.092008 7.109731 5.797920 48 H 7.817831 8.910149 8.888495 7.764001 6.487886 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505319 5.409710 6.183888 6.968709 7.043652 33 H 3.030660 3.512072 3.879359 3.860342 3.416330 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762007 4.048221 5.009260 5.062525 4.102167 36 H 7.271775 8.289729 9.586771 10.019102 9.199822 37 H 8.272267 9.072991 10.446409 11.099583 10.462151 38 H 9.974971 10.538950 11.924227 12.763893 12.310528 39 H 8.074742 8.095898 9.377896 10.519140 10.509578 40 H 5.839960 6.066706 7.409621 8.421514 8.264751 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961397 4.031805 45 H 3.453183 4.464927 5.683819 6.108720 5.414064 46 H 3.329986 3.685398 4.785851 5.490956 5.257438 47 H 4.009112 4.748891 5.679453 6.002243 5.433258 48 H 2.665061 3.207687 3.966853 4.283287 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361000 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989125 4.939232 0.000000 35 H 2.822374 7.099864 4.712155 3.477652 0.000000 36 H 7.829595 8.735622 8.487385 5.170398 5.219459 37 H 9.082724 8.330950 9.187303 5.557951 6.815584 38 H 10.966896 9.052513 10.808164 6.942224 8.936791 39 H 9.373921 7.330100 9.424442 4.961404 8.060588 40 H 7.073563 6.440803 7.518544 2.702747 5.604249 41 H 3.371261 5.056075 4.098350 3.176404 4.531535 42 H 3.392062 7.725363 4.622344 6.934255 6.071686 43 H 2.137792 7.847879 3.938389 6.552723 4.573020 44 H 2.798013 5.163448 2.683091 3.642087 2.564055 45 H 4.096692 4.614387 3.792527 2.553047 3.056115 46 H 4.259934 7.311402 6.160075 2.614718 3.063811 47 H 4.433112 8.530625 6.745530 3.861262 2.517165 48 H 3.079325 7.764582 5.621798 3.716569 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726921 2.462430 0.000000 39 H 6.304289 4.964000 4.308053 0.000000 40 H 4.757452 4.302352 4.962821 2.477660 0.000000 41 H 8.185043 8.731390 9.990724 7.242120 5.376625 42 H 11.087236 12.184104 13.834461 11.493614 9.442176 43 H 9.715362 11.115015 13.068767 11.478058 9.187948 44 H 5.965135 7.011287 8.965121 8.253664 6.074907 45 H 4.771748 5.428787 7.244239 6.627709 4.575785 46 H 5.813792 6.860503 8.424264 6.308066 3.967226 47 H 5.432613 7.011648 8.900192 7.514953 5.116652 48 H 6.732036 8.111480 9.907128 8.017531 5.634204 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958045 4.510628 0.000000 45 H 4.539421 7.164354 6.068055 1.773115 0.000000 46 H 3.523768 6.454824 6.092445 4.758596 4.400917 47 H 4.916921 6.925441 6.014077 4.910573 4.845286 48 H 3.563209 5.188125 4.585722 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8430746261 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7886660056 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000011 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2742. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2552 2506. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2742. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2344 1313. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000360 -0.000002973 -0.000001839 2 9 -0.000000555 -0.000001604 -0.000000993 3 9 0.000002131 0.000002576 0.000001279 4 8 0.000000620 0.000000860 0.000000415 5 7 -0.000002013 0.000000608 0.000000900 6 7 -0.000002387 0.000001504 0.000001148 7 7 -0.000002663 0.000002247 0.000001764 8 7 0.000000362 -0.000000930 -0.000000598 9 7 0.000000198 0.000002022 0.000001323 10 6 -0.000002752 0.000002270 0.000002015 11 6 -0.000002568 0.000000971 0.000001187 12 6 -0.000001297 -0.000000293 -0.000000004 13 6 0.000000042 -0.000000158 -0.000000137 14 6 0.000000776 -0.000001246 -0.000001014 15 6 0.000002261 -0.000001205 -0.000001131 16 6 0.000000498 -0.000001747 -0.000000999 17 6 -0.000000291 -0.000002583 -0.000001580 18 6 0.000000093 -0.000001314 -0.000000940 19 6 -0.000000038 0.000001568 0.000000760 20 6 0.000000019 -0.000000608 -0.000000483 21 6 -0.000000692 -0.000001045 -0.000000529 22 6 -0.000000625 -0.000000356 -0.000000103 23 6 0.000000221 0.000000690 0.000000519 24 6 0.000000801 0.000001139 0.000000669 25 6 0.000000769 0.000000468 0.000000145 26 6 0.000000553 0.000000125 0.000000010 27 6 0.000001150 0.000001207 0.000000612 28 6 0.000001416 0.000001580 0.000000712 29 6 0.000001124 0.000000792 0.000000336 30 6 0.000000427 -0.000000272 -0.000000207 31 6 0.000000181 -0.000000544 -0.000000466 32 1 -0.000002980 0.000003078 0.000002445 33 1 -0.000002317 0.000000707 0.000000783 34 1 0.000000578 0.000000449 0.000000173 35 1 0.000000345 -0.000002023 -0.000001317 36 1 -0.000000721 -0.000003106 -0.000001868 37 1 -0.000001294 -0.000001865 -0.000000946 38 1 -0.000001233 -0.000000625 -0.000000195 39 1 0.000001390 0.000002002 0.000001014 40 1 0.000001352 0.000000739 0.000000264 41 1 0.000001460 0.000001814 0.000000917 42 1 0.000001355 0.000001081 0.000000464 43 1 0.000000144 -0.000000874 -0.000000571 44 1 -0.000001853 -0.000001088 -0.000000294 45 1 -0.000001694 -0.000000630 -0.000000152 46 1 0.000002729 -0.000000452 -0.000000737 47 1 0.000002737 -0.000001960 -0.000001694 48 1 0.000002599 -0.000000997 -0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003106 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 0.000000184 RMS 0.000000046 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= 2.09D-11 DEPred=-9.33D-12 R=-2.24D+00 Trust test=-2.24D+00 RLast= 5.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-3.48026876D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278080D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 -0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89459 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82475 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00000 -0.00000 2.59040 D16 0.54158 -0.00000 0.00000 -0.00001 -0.00001 0.54157 D17 1.48100 0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94594 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10195 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06660 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09438 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11688 0.00000 0.00000 -0.00000 -0.00000 3.11688 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33833 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80525 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81010 0.00000 0.00000 0.00001 0.00001 -1.81009 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27574 0.00000 0.00000 0.00001 0.00001 0.27575 D68 -2.86784 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00002 0.00002 2.85480 D74 -0.28468 0.00000 0.00000 0.00002 0.00002 -0.28465 D75 -0.29985 0.00000 0.00000 0.00003 0.00003 -0.29982 D76 2.84389 0.00000 0.00000 0.00003 0.00003 2.84392 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02811 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 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 0.000020 0.000004 NO Predicted change in Energy=-9.367212D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995288 7.984986 6.706999 2 9 0 -2.013255 10.796962 2.824109 3 9 0 2.464996 9.474902 0.055333 4 8 0 1.049348 8.394184 4.508632 5 7 0 1.082636 11.161254 5.094714 6 7 0 2.109833 10.877141 5.921980 7 7 0 2.698307 12.493206 4.451688 8 7 0 -0.529510 7.361457 6.476907 9 7 0 3.814726 4.262551 11.911974 10 6 0 3.050891 11.702709 5.498306 11 6 0 1.451418 12.117197 4.223883 12 6 0 -0.144334 10.404385 5.144986 13 6 0 -0.083829 9.167763 4.205478 14 6 0 -1.387562 8.322388 4.373127 15 6 0 -1.376801 7.100110 3.447923 16 6 0 -1.519751 7.874609 5.800607 17 6 0 -2.201350 7.297028 8.062447 18 6 0 -0.888215 7.035639 7.764944 19 6 0 3.015741 4.734974 11.210636 20 6 0 0.111599 6.450097 8.664308 21 6 0 -0.089928 6.416665 10.052583 22 6 0 0.857126 5.851870 10.892019 23 6 0 2.034205 5.314811 10.349167 24 6 0 2.251436 5.349845 8.964348 25 6 0 1.294787 5.913956 8.134136 26 6 0 0.063571 9.644276 2.769432 27 6 0 1.204416 9.322824 2.034222 28 6 0 1.351652 9.799480 0.739528 29 6 0 0.395578 10.598719 0.128776 30 6 0 -0.747999 10.925734 0.851696 31 6 0 -0.893005 10.448038 2.145214 32 1 0 4.024836 11.739385 5.967471 33 1 0 0.788551 12.504016 3.463086 34 1 0 0.848972 7.941035 5.352918 35 1 0 -2.242251 8.957271 4.125860 36 1 0 -2.739496 7.104866 8.980145 37 1 0 -0.985617 6.851334 10.484962 38 1 0 0.697357 5.831362 11.965101 39 1 0 3.163200 4.933196 8.548636 40 1 0 1.454086 5.936166 7.061432 41 1 0 1.973099 8.705228 2.482051 42 1 0 0.544968 10.954413 -0.884951 43 1 0 -1.528245 11.547353 0.425292 44 1 0 -0.975339 11.056838 4.874955 45 1 0 -0.275450 10.079371 6.178278 46 1 0 -0.498786 6.482918 3.651679 47 1 0 -2.274112 6.495441 3.601929 48 1 0 -1.346569 7.413061 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893713 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621616 4.241521 4.796236 0.000000 5 N 5.414573 3.856539 5.490907 2.828653 0.000000 6 N 5.919719 5.157818 6.042347 3.047500 1.349156 7 N 7.604439 5.265460 5.337839 4.418630 2.190427 8 N 2.553779 5.229448 7.393938 2.726430 4.352922 9 N 9.344762 12.619555 13.021916 8.917801 10.076282 10 C 7.199908 5.798041 5.910360 3.991487 2.080886 11 C 6.558523 3.963123 5.038439 3.755472 1.344683 12 C 4.052322 3.005570 5.794576 2.422959 1.442509 13 C 4.016610 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900325 2.441730 3.831674 15 C 3.744873 3.802753 5.648779 2.947190 5.025300 16 C 1.735205 4.200385 7.172679 2.922230 4.251205 17 C 1.714895 6.302785 9.520073 4.939674 5.875733 18 C 2.541705 6.310715 8.753978 4.025340 5.294816 19 C 8.183996 11.505318 12.133055 7.885010 9.079564 20 C 3.979910 7.584073 9.423501 4.682787 5.989985 21 C 4.700391 8.668162 10.762223 5.995325 6.961788 22 C 6.075004 9.888590 11.538864 6.873714 7.864424 23 C 6.759514 10.151966 11.111029 6.675652 7.918059 24 C 6.290286 9.249930 9.819992 5.528690 7.079028 25 C 4.972990 7.936200 8.905996 4.399551 6.067720 26 C 5.254931 2.375896 3.627928 2.357817 2.957474 27 C 6.423563 3.626350 2.351210 2.647475 3.572291 28 C 7.602564 4.082040 1.346480 4.033905 4.571043 29 C 7.848731 3.620304 2.356024 4.946770 5.044704 30 C 6.926968 2.346885 3.614200 4.797122 4.627083 31 C 5.594291 1.355584 4.073177 3.684670 3.620964 32 H 7.995283 6.872221 6.520303 4.708727 3.122896 33 H 6.727707 3.342520 4.857857 4.248753 2.133473 34 H 4.076003 4.769019 5.747059 0.978935 3.238993 35 H 2.859139 2.265273 6.244622 3.361279 4.105008 36 H 2.450966 7.214969 10.599815 6.001009 6.794082 37 H 4.426844 8.678288 11.294556 6.499075 7.204710 38 H 6.776530 10.749992 12.579447 7.892457 8.703930 39 H 7.115617 9.692762 9.656643 5.724372 7.419368 40 H 4.911233 7.321523 7.913913 3.566855 5.595311 41 H 6.561539 4.514795 2.592937 2.248799 3.694725 42 H 8.887554 4.508484 2.599922 5.991653 6.007351 43 H 7.369024 2.559813 4.514188 5.767159 5.363699 44 H 4.107658 2.313174 6.129207 3.365007 2.072307 45 H 3.473257 3.845173 6.735420 2.717106 2.046700 46 H 4.221813 4.646446 5.538020 2.604616 5.144907 47 H 3.518564 4.379056 6.626815 3.933538 5.938516 48 H 4.646171 3.474806 4.927618 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431039 6.391804 0.000000 9 N 9.085124 11.164495 7.616794 0.000000 10 C 1.321610 1.358165 5.711689 9.852640 0.000000 11 C 2.203357 1.322124 5.622922 11.242216 2.086688 12 C 2.430738 3.595059 3.343917 9.959337 3.466979 13 C 3.268104 4.342750 2.936113 9.932266 4.233654 14 C 4.599726 5.839197 2.466887 10.018996 5.691437 15 C 5.704694 6.833706 3.156097 10.326851 6.707640 16 C 4.712092 6.398675 1.304333 8.879888 5.969632 17 C 5.998758 8.002780 2.305024 7.760159 7.319212 18 C 5.209793 7.322967 1.376178 6.856057 6.514272 19 C 8.155781 10.294382 6.471121 1.163372 9.010065 20 C 5.577815 7.807458 2.454857 5.389419 6.800951 21 C 6.465035 8.721733 3.724422 4.831549 7.651695 22 C 7.178016 9.432665 4.867733 3.509079 8.254518 23 C 7.109517 9.314003 5.075017 2.592271 8.085156 24 C 6.310868 8.461170 4.238821 3.509214 7.280896 25 C 5.494646 7.669212 2.858273 4.832110 6.598572 26 C 3.955465 4.229447 4.394130 11.252564 4.539601 27 C 4.283731 4.257602 5.156638 11.401318 4.590556 28 C 5.347336 4.780144 6.511547 12.710148 5.399598 29 C 6.047926 5.251592 7.185710 13.808742 6.091087 30 C 5.820425 5.224360 6.662943 13.694751 6.051962 31 C 4.844082 4.732870 5.331292 12.482491 5.326513 32 H 2.100660 2.150703 6.337811 9.554282 1.081679 33 H 3.230893 2.150493 6.104615 12.184547 3.146808 34 H 3.245662 4.995450 1.870688 8.083820 4.361166 35 H 5.084543 6.084251 3.317759 10.924785 6.118691 36 H 6.862829 8.894427 3.349041 7.722188 8.172633 37 H 6.827132 9.044468 4.066050 5.637504 8.043380 38 H 7.998392 10.238913 5.828093 3.490270 9.046064 39 H 6.583265 8.611321 4.881046 3.490887 7.425862 40 H 5.112885 7.166145 2.511529 5.648129 6.184349 41 H 4.070506 4.330610 4.901800 10.585481 4.386835 42 H 6.984919 5.956885 8.262009 14.806540 6.898230 43 H 6.625585 5.913564 7.425715 14.613676 6.835795 44 H 3.262949 3.967113 4.052265 10.891588 4.125075 45 H 2.528181 4.201303 2.746049 9.134561 3.763261 46 H 5.591811 6.854559 2.958833 9.579608 6.576964 47 H 6.618225 7.837106 3.472625 10.541186 7.685541 48 H 6.028582 6.809859 4.157305 11.270453 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325129 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811376 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953198 2.505705 1.501892 2.481009 17 C 7.163191 4.732711 4.781187 3.914677 4.691747 18 C 6.620818 4.331973 4.226439 3.661898 4.345060 19 C 10.283922 8.883716 8.850378 8.888765 9.227568 20 C 7.323149 5.299766 5.225425 4.916014 5.463381 21 C 8.297322 6.323715 6.461982 6.129588 6.763481 22 C 9.169054 7.399777 7.522657 7.323800 7.871665 23 C 9.172306 7.598243 7.554881 7.514457 7.902495 24 C 8.301150 6.773154 6.532748 6.569446 6.830701 25 C 7.334494 5.583013 5.284145 5.209676 5.523127 26 C 3.186987 2.502848 1.520204 2.534761 3.001300 27 C 3.558672 3.558898 2.529422 3.631763 3.688047 28 C 4.185988 4.691689 3.804271 4.784154 4.697494 29 C 4.493382 5.048925 4.347065 5.135736 5.137930 30 C 4.198650 4.366756 3.844404 4.425712 4.665960 31 C 3.550109 3.092094 2.557061 3.118745 3.624876 32 H 3.131345 4.454289 5.157421 6.596352 7.553058 33 H 1.080664 2.847370 3.527433 4.801006 5.821613 34 H 4.367836 2.664205 1.921353 2.471337 3.047988 35 H 4.861885 2.744815 2.170122 1.093028 2.158158 36 H 8.081414 5.685959 5.839996 4.953252 5.697582 37 H 8.536367 6.468946 6.753590 6.299213 7.052292 38 H 10.000339 8.254389 8.482545 8.257734 8.857436 39 H 8.558244 7.242825 6.880244 7.044922 7.164104 40 H 6.801238 5.117880 4.578741 4.582140 4.735624 41 H 3.866221 3.802878 2.723067 3.875149 3.838117 42 H 5.317322 6.094081 5.431388 6.189476 6.109226 43 H 4.861317 5.049465 4.694528 5.099568 5.379331 44 H 2.727160 1.090495 2.193534 2.810511 4.225315 45 H 3.309753 1.091108 2.181671 2.753607 4.188533 46 H 5.989642 4.211117 2.772593 2.166578 1.092407 47 H 6.772779 4.711350 3.507551 2.172200 1.092936 48 H 5.768925 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716916 3.032125 2.500736 3.716767 1.403224 22 C 5.971893 4.410129 3.771753 2.451243 2.424125 23 C 6.314474 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760037 2.451131 2.424764 25 C 4.148632 3.760452 2.481929 3.717060 1.403020 26 C 3.850540 6.217351 5.715420 10.201494 6.704823 27 C 4.868683 7.214055 6.515481 10.418054 7.307862 28 C 6.128997 8.515352 7.874788 11.750001 8.692424 29 C 6.577152 8.977100 8.523774 12.808450 9.494579 30 C 5.864869 8.202114 7.933820 12.641159 9.044730 31 C 4.514116 6.830393 6.574637 11.406107 7.713063 32 H 6.760680 7.930249 7.035212 8.807430 7.110761 33 H 5.676591 7.563489 7.156863 11.195666 8.010051 34 H 2.411574 4.130467 3.107319 7.020440 3.705661 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611673 2.942314 37 H 4.824476 2.746858 2.727994 4.584370 2.163250 38 H 6.862318 5.077537 4.648186 2.673236 3.408985 39 H 6.175241 5.882386 4.631241 2.673440 3.409786 40 H 3.767088 4.026932 2.681444 4.593204 2.153046 41 H 4.889043 7.109843 6.235671 9.645632 6.838940 42 H 7.644930 10.048615 9.603723 13.823508 10.567167 43 H 6.510233 8.766097 8.639195 13.541786 9.826113 44 H 3.358541 5.079309 4.952744 9.799772 6.063224 45 H 2.559668 3.873063 3.486731 8.044821 4.416082 46 H 2.756278 4.797538 4.168466 8.517338 5.049763 47 H 2.702841 4.532555 4.420772 9.432615 5.596549 48 H 3.435153 5.726777 5.396696 10.188789 6.502496 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967768 8.999361 8.948746 7.848941 6.649152 27 C 8.626425 9.519911 9.267742 8.056516 6.988383 28 C 10.012721 10.904185 10.626537 9.394494 8.353487 29 C 10.779946 11.772554 11.621583 10.443286 9.318872 30 C 10.267477 11.363478 11.376515 10.290883 9.073303 31 C 8.911980 10.034656 10.110560 9.076324 7.823779 32 H 7.870882 8.303518 8.027268 7.276843 6.788463 33 H 9.013826 9.972202 10.032669 9.142543 8.093447 34 H 5.029124 5.919993 5.767524 4.660858 3.470298 35 H 6.798030 8.064153 8.383623 7.524473 6.151315 36 H 2.940059 4.261566 5.278896 5.290533 4.290622 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413705 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173528 8.950677 8.566807 7.304535 6.340139 42 H 11.858495 12.838630 12.658134 11.460013 10.359168 43 H 11.003519 12.152403 12.248221 11.207612 9.956452 44 H 7.008779 8.164232 8.485000 7.726899 6.498074 45 H 5.334798 6.432251 6.740316 6.042827 4.862274 46 H 6.414291 7.393190 7.255127 6.088680 4.861383 47 H 6.810859 7.960167 8.092016 7.109748 5.797937 48 H 7.817833 8.910153 8.888503 7.764013 6.487897 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505320 5.409712 6.183893 6.968716 7.043659 33 H 3.030654 3.512062 3.879351 3.860338 3.416331 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062527 4.102169 36 H 7.271778 8.289730 9.586772 10.019104 9.199825 37 H 8.272286 9.073010 10.446428 11.099603 10.462170 38 H 9.974985 10.538965 11.924242 12.763908 12.310542 39 H 8.074724 8.095878 9.377877 10.519121 10.509561 40 H 5.839938 6.066682 7.409599 8.421494 8.264732 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978429 4.908929 4.961401 4.031809 45 H 3.453184 4.464927 5.683819 6.108722 5.414066 46 H 3.329983 3.685393 4.785846 5.490951 5.257435 47 H 4.009112 4.748890 5.679452 6.002243 5.433259 48 H 2.665062 3.207687 3.966852 4.283286 3.885555 31 32 33 34 35 31 C 0.000000 32 H 6.361005 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989113 4.939222 0.000000 35 H 2.822377 7.099864 4.712158 3.477652 0.000000 36 H 7.829598 8.735626 8.487396 5.170402 5.219458 37 H 9.082744 8.330991 9.187341 5.557970 6.815590 38 H 10.966910 9.052537 10.808186 6.942238 8.936794 39 H 9.373904 7.330009 9.424388 4.961386 8.060584 40 H 7.073544 6.440719 7.518490 2.702718 5.604245 41 H 3.371261 5.056075 4.098339 3.176402 4.531535 42 H 3.392062 7.725371 4.622340 6.934254 6.071688 43 H 2.137792 7.847887 3.938393 6.552724 4.573022 44 H 2.798017 5.163449 2.683097 3.642085 2.564057 45 H 4.096693 4.614385 3.792529 2.553043 3.056114 46 H 4.259932 7.311395 6.160067 2.614722 3.063811 47 H 4.433114 8.530621 6.745529 3.861265 2.517166 48 H 3.079325 7.764581 5.621795 3.716574 2.482325 36 37 38 39 40 36 H 0.000000 37 H 2.324832 0.000000 38 H 4.726915 2.462429 0.000000 39 H 6.304297 4.963999 4.308053 0.000000 40 H 4.757462 4.302352 4.962821 2.477659 0.000000 41 H 8.185043 8.731409 9.990738 7.242100 5.376598 42 H 11.087238 12.184124 13.834476 11.493596 9.442156 43 H 9.715366 11.115034 13.068781 11.478041 9.187931 44 H 5.965142 7.011316 8.965137 8.253630 6.074872 45 H 4.771757 5.428820 7.244256 6.627671 4.575741 46 H 5.813790 6.860502 8.424267 6.308087 3.967249 47 H 5.432605 7.011635 8.900184 7.514977 5.116680 48 H 6.732032 8.111479 9.907131 8.017546 5.634219 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510633 0.000000 45 H 4.539421 7.164356 6.068057 1.773115 0.000000 46 H 3.523762 6.454819 6.092442 4.758597 4.400916 47 H 4.916918 6.925441 6.014079 4.910575 4.845285 48 H 3.563209 5.188124 4.585721 4.419879 4.745973 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432466837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888380650 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000010 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3482 3341. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2063 697. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000071 -0.000003063 -0.000001917 2 9 -0.000000476 -0.000001651 -0.000000896 3 9 0.000002086 0.000002599 0.000001294 4 8 0.000000622 0.000000630 0.000000319 5 7 -0.000002056 0.000000765 0.000000673 6 7 -0.000002156 0.000001402 0.000001417 7 7 -0.000003011 0.000002092 0.000001910 8 7 0.000000511 -0.000000832 -0.000000662 9 7 0.000000129 0.000002062 0.000001250 10 6 -0.000002711 0.000002336 0.000001845 11 6 -0.000002260 0.000001273 0.000001046 12 6 -0.000001564 -0.000000421 0.000000027 13 6 0.000000221 -0.000000204 -0.000000133 14 6 0.000000738 -0.000001384 -0.000000908 15 6 0.000002344 -0.000001141 -0.000001124 16 6 0.000000254 -0.000001513 -0.000001192 17 6 -0.000000434 -0.000002485 -0.000001500 18 6 -0.000000040 -0.000001425 -0.000000823 19 6 0.000000181 0.000001433 0.000000964 20 6 0.000000051 -0.000000685 -0.000000350 21 6 -0.000000679 -0.000000987 -0.000000499 22 6 -0.000000640 -0.000000321 -0.000000111 23 6 0.000000028 0.000000785 0.000000454 24 6 0.000000822 0.000001132 0.000000553 25 6 0.000000818 0.000000397 0.000000139 26 6 0.000000442 0.000000180 0.000000016 27 6 0.000001184 0.000001254 0.000000559 28 6 0.000001515 0.000001495 0.000000752 29 6 0.000001095 0.000000833 0.000000319 30 6 0.000000450 -0.000000261 -0.000000277 31 6 0.000000123 -0.000000612 -0.000000311 32 1 -0.000003052 0.000003078 0.000002458 33 1 -0.000002311 0.000000636 0.000000841 34 1 0.000000535 0.000000461 0.000000215 35 1 0.000000356 -0.000001995 -0.000001343 36 1 -0.000000662 -0.000003143 -0.000001856 37 1 -0.000001288 -0.000001815 -0.000000961 38 1 -0.000001214 -0.000000602 -0.000000192 39 1 0.000001386 0.000001951 0.000001011 40 1 0.000001328 0.000000718 0.000000204 41 1 0.000001449 0.000001830 0.000000904 42 1 0.000001355 0.000001085 0.000000454 43 1 0.000000137 -0.000000871 -0.000000582 44 1 -0.000001838 -0.000000984 -0.000000401 45 1 -0.000001739 -0.000000613 -0.000000065 46 1 0.000002707 -0.000000455 -0.000000745 47 1 0.000002732 -0.000001962 -0.000001703 48 1 0.000002602 -0.000001000 -0.000001072 ------------------------------------------------------------------- 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 0.000000185 RMS 0.000000044 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=-9.37D-12 R=-1.94D+00 Trust test=-1.94D+00 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-3.46774384D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278070D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89459 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82475 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59041 D16 0.54157 0.00000 0.00000 0.00001 0.00001 0.54158 D17 1.48099 -0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94594 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10195 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06660 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09438 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11688 -0.00000 0.00000 0.00000 0.00000 3.11688 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14163 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33833 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80525 D65 -1.81009 -0.00000 0.00000 -0.00001 -0.00001 -1.81010 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27575 -0.00000 0.00000 -0.00001 -0.00001 0.27574 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86784 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85480 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28465 -0.00000 0.00000 -0.00002 -0.00002 -0.28468 D75 -0.29982 -0.00000 0.00000 -0.00003 -0.00003 -0.29985 D76 2.84392 -0.00000 0.00000 -0.00003 -0.00003 2.84389 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02811 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.648884D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995282 7.984993 6.707000 2 9 0 -2.013256 10.796953 2.824107 3 9 0 2.465006 9.474911 0.055339 4 8 0 1.049351 8.394186 4.508636 5 7 0 1.082628 11.161261 5.094712 6 7 0 2.109827 10.877154 5.921977 7 7 0 2.698287 12.493229 4.451691 8 7 0 -0.529508 7.361454 6.476907 9 7 0 3.814719 4.262528 11.911968 10 6 0 3.050878 11.702731 5.498305 11 6 0 1.451401 12.117211 4.223885 12 6 0 -0.144338 10.404385 5.144985 13 6 0 -0.083826 9.167762 4.205479 14 6 0 -1.387558 8.322384 4.373126 15 6 0 -1.376791 7.100105 3.447924 16 6 0 -1.519749 7.874608 5.800607 17 6 0 -2.201345 7.297037 8.062450 18 6 0 -0.888212 7.035641 7.764945 19 6 0 3.015736 4.734956 11.210632 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089911 6.416694 10.052586 22 6 0 0.857141 5.851894 10.892021 23 6 0 2.034202 5.314799 10.349164 24 6 0 2.251417 5.349802 8.964341 25 6 0 1.294770 5.913919 8.134131 26 6 0 0.063575 9.644275 2.769433 27 6 0 1.204423 9.322827 2.034225 28 6 0 1.351659 9.799484 0.739532 29 6 0 0.395583 10.598719 0.128778 30 6 0 -0.747996 10.925730 0.851695 31 6 0 -0.893003 10.448033 2.145214 32 1 0 4.024823 11.739414 5.967470 33 1 0 0.788530 12.504027 3.463089 34 1 0 0.848974 7.941035 5.352921 35 1 0 -2.242247 8.957264 4.125856 36 1 0 -2.739489 7.104877 8.980150 37 1 0 -0.985585 6.851392 10.484967 38 1 0 0.697385 5.831410 11.965105 39 1 0 3.163166 4.933126 8.548626 40 1 0 1.454055 5.936107 7.061425 41 1 0 1.973107 8.705234 2.482056 42 1 0 0.544974 10.954413 -0.884949 43 1 0 -1.528244 11.547345 0.425290 44 1 0 -0.975345 11.056834 4.874950 45 1 0 -0.275455 10.079374 6.178278 46 1 0 -0.498775 6.482914 3.651684 47 1 0 -2.274102 6.495434 3.601927 48 1 0 -1.346555 7.413053 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893706 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621613 4.241520 4.796238 0.000000 5 N 5.414564 3.856535 5.490904 2.828657 0.000000 6 N 5.919713 5.157814 6.042341 3.047503 1.349156 7 N 7.604429 5.265455 5.337844 4.418642 2.190427 8 N 2.553779 5.229446 7.393939 2.726430 4.352927 9 N 9.344760 12.619557 13.021916 8.917801 10.076299 10 C 7.199901 5.798036 5.910356 3.991495 2.080886 11 C 6.558512 3.963118 5.038444 3.755482 1.344683 12 C 4.052312 3.005568 5.794575 2.422961 1.442510 13 C 4.016606 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900326 2.441730 3.831674 15 C 3.744879 3.802752 5.648782 2.947188 5.025300 16 C 1.735204 4.200381 7.172680 2.922229 4.251204 17 C 1.714895 6.302779 9.520073 4.939671 5.875728 18 C 2.541705 6.310711 8.753978 4.025337 5.294818 19 C 8.183995 11.505319 12.133055 7.885010 9.079580 20 C 3.979910 7.584071 9.423501 4.682785 5.989991 21 C 4.700392 8.668150 10.762213 5.995313 6.961773 22 C 6.075004 9.888581 11.538854 6.873704 7.864415 23 C 6.759512 10.151966 11.111029 6.675652 7.918073 24 C 6.290284 9.249938 9.820003 5.528702 7.079064 25 C 4.972987 7.936209 8.906008 4.399564 6.067756 26 C 5.254927 2.375896 3.627928 2.357818 2.957472 27 C 6.423562 3.626350 2.351210 2.647476 3.572290 28 C 7.602562 4.082040 1.346480 4.033906 4.571040 29 C 7.848729 3.620304 2.356024 4.946771 5.044699 30 C 6.926963 2.346885 3.614200 4.797123 4.627078 31 C 5.594286 1.355584 4.073177 3.684670 3.620960 32 H 7.995278 6.872216 6.520299 4.708735 3.122896 33 H 6.727694 3.342515 4.857867 4.248764 2.133473 34 H 4.076000 4.769018 5.747061 0.978935 3.239000 35 H 2.859139 2.265269 6.244622 3.361279 4.105007 36 H 2.450968 7.214964 10.599815 6.001005 6.794075 37 H 4.426846 8.678268 11.294536 6.499054 7.204673 38 H 6.776531 10.749979 12.579432 7.892441 8.703909 39 H 7.115614 9.692777 9.656664 5.724392 7.419423 40 H 4.911228 7.321539 7.913936 3.566885 5.595369 41 H 6.561539 4.514795 2.592937 2.248800 3.694725 42 H 8.887551 4.508484 2.599922 5.991654 6.007346 43 H 7.369018 2.559814 4.514188 5.767159 5.363694 44 H 4.107647 2.313169 6.129204 3.365008 2.072306 45 H 3.473246 3.845170 6.735420 2.717108 2.046701 46 H 4.221818 4.646447 5.538027 2.604615 5.144909 47 H 3.518575 4.379054 6.626817 3.933537 5.938517 48 H 4.646177 3.474806 4.927619 3.338423 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431048 6.391813 0.000000 9 N 9.085148 11.164524 7.616793 0.000000 10 C 1.321610 1.358165 5.711699 9.852671 0.000000 11 C 2.203357 1.322123 5.622929 11.242238 2.086688 12 C 2.430738 3.595058 3.343920 9.959347 3.466979 13 C 3.268104 4.342754 2.936113 9.932267 4.233656 14 C 4.599728 5.839200 2.466886 10.018994 5.691440 15 C 5.704695 6.833711 3.156094 10.326841 6.707644 16 C 4.712095 6.398677 1.304333 8.879887 5.969635 17 C 5.998756 8.002774 2.305024 7.760158 7.319209 18 C 5.209798 7.322971 1.376178 6.856056 6.514278 19 C 8.155804 10.294409 6.471120 1.163372 9.010094 20 C 5.577826 7.807469 2.454856 5.389419 6.800964 21 C 6.465020 8.721718 3.724419 4.831549 7.651681 22 C 7.178008 9.432657 4.867731 3.509080 8.254511 23 C 7.109536 9.314026 5.075016 2.592271 8.085180 24 C 6.310915 8.461221 4.238822 3.509214 7.280951 25 C 5.494692 7.669260 2.858276 4.832110 6.598623 26 C 3.955461 4.229449 4.394130 11.252565 4.539600 27 C 4.283726 4.257607 5.156638 11.401319 4.590555 28 C 5.347329 4.780146 6.511547 12.710148 5.399594 29 C 6.047919 5.251590 7.185709 13.808743 6.091081 30 C 5.820419 5.224355 6.662942 13.694753 6.051955 31 C 4.844077 4.732867 5.331291 12.482492 5.326508 32 H 2.100660 2.150703 6.337822 9.554320 1.081679 33 H 3.230893 2.150493 6.104619 12.184567 3.146808 34 H 3.245669 4.995463 1.870687 8.083820 4.361178 35 H 5.084544 6.084250 3.317759 10.924785 6.118691 36 H 6.862825 8.894419 3.349041 7.722186 8.172628 37 H 6.827094 9.044427 4.066044 5.637505 8.043340 38 H 7.998370 10.238889 5.828089 3.490270 9.046040 39 H 6.583334 8.611397 4.881049 3.490887 7.425942 40 H 5.112957 7.166218 2.511533 5.648129 6.184427 41 H 4.070502 4.330618 4.901802 10.585481 4.386837 42 H 6.984911 5.956882 8.262009 14.806540 6.898223 43 H 6.625578 5.913558 7.425713 14.613677 6.835787 44 H 3.262949 3.967109 4.052267 10.891599 4.125073 45 H 2.528184 4.201303 2.746054 9.134573 3.763262 46 H 5.591814 6.854568 2.958827 9.579594 6.576970 47 H 6.618227 7.837110 3.472622 10.541175 7.685545 48 H 6.028580 6.809862 4.157302 11.270442 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325134 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811380 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953196 2.505703 1.501892 2.481009 17 C 7.163184 4.732705 4.781184 3.914677 4.691750 18 C 6.620819 4.331971 4.226437 3.661897 4.345058 19 C 10.283942 8.883725 8.850379 8.888764 9.227559 20 C 7.323157 5.299769 5.225424 4.916013 5.463377 21 C 8.297306 6.323701 6.461971 6.129584 6.763480 22 C 9.169045 7.399768 7.522649 7.323796 7.871662 23 C 9.172323 7.598251 7.554881 7.514456 7.902487 24 C 8.301191 6.773177 6.532759 6.569447 6.830688 25 C 7.334533 5.583038 5.284157 5.209678 5.523116 26 C 3.186990 2.502847 1.520204 2.534761 3.001301 27 C 3.558678 3.558897 2.529422 3.631764 3.688049 28 C 4.185991 4.691687 3.804271 4.784155 4.697496 29 C 4.493381 5.048922 4.347064 5.135736 5.137932 30 C 4.198647 4.366754 3.844404 4.425711 4.665961 31 C 3.550107 3.092092 2.557060 3.118744 3.624876 32 H 3.131345 4.454289 5.157423 6.596355 7.553061 33 H 1.080664 2.847369 3.527438 4.801007 5.821617 34 H 4.367847 2.664208 1.921353 2.471336 3.047984 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081405 5.685952 5.839993 4.953252 5.697586 37 H 8.536328 6.468915 6.753569 6.299206 7.052295 38 H 10.000316 8.254371 8.482531 8.257729 8.857436 39 H 8.558306 7.242861 6.880263 7.044924 7.164089 40 H 6.801300 5.117921 4.578766 4.582143 4.735606 41 H 3.866229 3.802878 2.723067 3.875150 3.838119 42 H 5.317320 6.094078 5.431388 6.189476 6.109228 43 H 4.861312 5.049463 4.694528 5.099566 5.379331 44 H 2.727156 1.090495 2.193534 2.810509 4.225313 45 H 3.309753 1.091109 2.181672 2.753609 4.188534 46 H 5.989649 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768927 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716914 3.032128 2.500736 3.716767 1.403224 22 C 5.971891 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451130 2.424764 25 C 4.148632 3.760449 2.481928 3.717060 1.403020 26 C 3.850539 6.217348 5.715418 10.201495 6.704822 27 C 4.868683 7.214054 6.515481 10.418054 7.307862 28 C 6.128997 8.515351 7.874787 11.750001 8.692424 29 C 6.577151 8.977098 8.523773 12.808451 9.494578 30 C 5.864867 8.202110 7.933818 12.641160 9.044729 31 C 4.514114 6.830389 6.574635 11.406108 7.713062 32 H 6.760684 7.930248 7.035220 8.807465 7.110777 33 H 5.676589 7.563479 7.156862 11.195683 8.010056 34 H 2.411573 4.130463 3.107316 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824472 2.746864 2.727993 4.584371 2.163250 38 H 6.862316 5.077540 4.648186 2.673236 3.408985 39 H 6.175242 5.882382 4.631241 2.673440 3.409785 40 H 3.767089 4.026926 2.681442 4.593204 2.153046 41 H 4.889045 7.109843 6.235672 9.645632 6.838940 42 H 7.644929 10.048613 9.603721 13.823509 10.567167 43 H 6.510230 8.766093 8.639192 13.541787 9.826111 44 H 3.358538 5.079302 4.952742 9.799782 6.063227 45 H 2.559667 3.873055 3.486731 8.044832 4.416087 46 H 2.756277 4.797540 4.168462 8.517325 5.049756 47 H 2.702843 4.532563 4.420773 9.432606 5.596546 48 H 3.435154 5.726781 5.396694 10.188778 6.502492 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967757 8.999352 8.948746 7.848951 6.649163 27 C 8.626414 9.519902 9.267742 8.056527 6.988395 28 C 10.012710 10.904176 10.626537 9.394505 8.353498 29 C 10.779935 11.772544 11.621583 10.443296 9.318882 30 C 10.267466 11.363469 11.376515 10.290892 9.073313 31 C 8.911969 10.034647 10.110560 9.076334 7.823789 32 H 7.870868 8.303512 8.027298 7.276905 6.788520 33 H 9.013809 9.972192 10.032683 9.142578 8.093480 34 H 5.029112 5.919984 5.767524 4.660868 3.470311 35 H 6.798027 8.064151 8.383623 7.524476 6.151317 36 H 2.940065 4.261569 5.278893 5.290527 4.290615 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173517 8.950667 8.566807 7.304546 6.340152 42 H 11.858484 12.838621 12.658134 11.460023 10.359178 43 H 11.003509 12.152394 12.248222 11.207621 9.956461 44 H 7.008766 8.164224 8.485008 7.726922 6.498096 45 H 5.334783 6.432242 6.740326 6.042853 4.862302 46 H 6.414288 7.393184 7.255116 6.088663 4.861367 47 H 6.810866 7.960170 8.092008 7.109731 5.797920 48 H 7.817831 8.910149 8.888494 7.764001 6.487886 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505319 5.409710 6.183888 6.968709 7.043652 33 H 3.030660 3.512072 3.879360 3.860342 3.416331 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762007 4.048221 5.009260 5.062525 4.102167 36 H 7.271775 8.289729 9.586771 10.019102 9.199822 37 H 8.272266 9.072990 10.446408 11.099583 10.462150 38 H 9.974971 10.538949 11.924226 12.763893 12.310528 39 H 8.074742 8.095898 9.377897 10.519140 10.509578 40 H 5.839960 6.066706 7.409622 8.421515 8.264751 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961397 4.031805 45 H 3.453183 4.464927 5.683819 6.108720 5.414064 46 H 3.329986 3.685398 4.785851 5.490956 5.257438 47 H 4.009112 4.748891 5.679453 6.002243 5.433258 48 H 2.665061 3.207687 3.966853 4.283287 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361000 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989125 4.939232 0.000000 35 H 2.822374 7.099864 4.712155 3.477652 0.000000 36 H 7.829595 8.735622 8.487385 5.170398 5.219459 37 H 9.082724 8.330950 9.187303 5.557951 6.815584 38 H 10.966896 9.052513 10.808164 6.942224 8.936791 39 H 9.373921 7.330101 9.424443 4.961404 8.060588 40 H 7.073563 6.440804 7.518545 2.702748 5.604249 41 H 3.371261 5.056075 4.098350 3.176404 4.531535 42 H 3.392062 7.725363 4.622344 6.934255 6.071686 43 H 2.137792 7.847879 3.938389 6.552723 4.573019 44 H 2.798013 5.163448 2.683090 3.642087 2.564055 45 H 4.096692 4.614387 3.792526 2.553047 3.056115 46 H 4.259934 7.311402 6.160075 2.614718 3.063811 47 H 4.433112 8.530626 6.745530 3.861262 2.517165 48 H 3.079325 7.764582 5.621798 3.716569 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726921 2.462430 0.000000 39 H 6.304289 4.964000 4.308053 0.000000 40 H 4.757452 4.302352 4.962821 2.477660 0.000000 41 H 8.185043 8.731390 9.990723 7.242121 5.376625 42 H 11.087236 12.184104 13.834460 11.493614 9.442176 43 H 9.715362 11.115014 13.068767 11.478058 9.187948 44 H 5.965135 7.011286 8.965120 8.253664 6.074908 45 H 4.771748 5.428786 7.244238 6.627710 4.575786 46 H 5.813792 6.860503 8.424264 6.308066 3.967225 47 H 5.432613 7.011649 8.900192 7.514953 5.116652 48 H 6.732036 8.111480 9.907128 8.017531 5.634203 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958045 4.510628 0.000000 45 H 4.539421 7.164354 6.068055 1.773115 0.000000 46 H 3.523768 6.454824 6.092445 4.758596 4.400917 47 H 4.916921 6.925441 6.014077 4.910572 4.845286 48 H 3.563209 5.188125 4.585722 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8430766757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7886680552 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000011 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3086. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1358 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3086. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2117 320. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000339 -0.000002978 -0.000001839 2 9 -0.000000549 -0.000001606 -0.000000997 3 9 0.000002130 0.000002575 0.000001280 4 8 0.000000631 0.000000859 0.000000414 5 7 -0.000002082 0.000000633 0.000000851 6 7 -0.000002313 0.000001472 0.000001223 7 7 -0.000002722 0.000002195 0.000001784 8 7 0.000000381 -0.000000933 -0.000000608 9 7 0.000000131 0.000002061 0.000001265 10 6 -0.000002752 0.000002314 0.000001969 11 6 -0.000002477 0.000001029 0.000001169 12 6 -0.000001331 -0.000000329 -0.000000011 13 6 0.000000039 -0.000000162 -0.000000136 14 6 0.000000778 -0.000001248 -0.000000999 15 6 0.000002260 -0.000001206 -0.000001130 16 6 0.000000457 -0.000001734 -0.000001014 17 6 -0.000000277 -0.000002584 -0.000001598 18 6 0.000000081 -0.000001330 -0.000000878 19 6 0.000000275 0.000001384 0.000001033 20 6 0.000000020 -0.000000604 -0.000000482 21 6 -0.000000696 -0.000001039 -0.000000589 22 6 -0.000000794 -0.000000275 -0.000000050 23 6 0.000000094 0.000000763 0.000000417 24 6 0.000000817 0.000001151 0.000000477 25 6 0.000000715 0.000000496 0.000000149 26 6 0.000000557 0.000000128 0.000000007 27 6 0.000001157 0.000001205 0.000000607 28 6 0.000001414 0.000001581 0.000000713 29 6 0.000001128 0.000000790 0.000000335 30 6 0.000000430 -0.000000273 -0.000000210 31 6 0.000000163 -0.000000534 -0.000000459 32 1 -0.000002991 0.000003070 0.000002446 33 1 -0.000002320 0.000000698 0.000000793 34 1 0.000000575 0.000000450 0.000000175 35 1 0.000000348 -0.000002022 -0.000001318 36 1 -0.000000718 -0.000003104 -0.000001875 37 1 -0.000001280 -0.000001875 -0.000000942 38 1 -0.000001212 -0.000000640 -0.000000162 39 1 0.000001427 0.000001985 0.000001028 40 1 0.000001362 0.000000735 0.000000275 41 1 0.000001459 0.000001814 0.000000918 42 1 0.000001354 0.000001081 0.000000465 43 1 0.000000144 -0.000000873 -0.000000571 44 1 -0.000001852 -0.000001081 -0.000000294 45 1 -0.000001690 -0.000000633 -0.000000142 46 1 0.000002729 -0.000000452 -0.000000737 47 1 0.000002739 -0.000001959 -0.000001694 48 1 0.000002599 -0.000000997 -0.000001061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003104 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 0.000000194 RMS 0.000000046 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= 2.27D-12 DEPred=-9.65D-12 R=-2.36D-01 Trust test=-2.36D-01 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-3.69929269D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278081D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 -0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89459 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82475 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00001 -0.00001 2.59040 D16 0.54158 -0.00000 0.00000 -0.00001 -0.00001 0.54157 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94594 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10195 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06660 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09438 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11688 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33833 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80525 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81010 0.00000 0.00000 0.00001 0.00001 -1.81009 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27574 0.00000 0.00000 0.00001 0.00001 0.27575 D68 -2.86784 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00003 0.00003 2.85480 D74 -0.28468 0.00000 0.00000 0.00003 0.00003 -0.28465 D75 -0.29985 0.00000 0.00000 0.00003 0.00003 -0.29982 D76 2.84389 0.00000 0.00000 0.00003 0.00003 2.84392 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02811 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 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 0.000021 0.000004 NO Predicted change in Energy=-1.039961D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995288 7.984986 6.706999 2 9 0 -2.013255 10.796963 2.824110 3 9 0 2.464996 9.474901 0.055333 4 8 0 1.049348 8.394184 4.508632 5 7 0 1.082636 11.161254 5.094713 6 7 0 2.109834 10.877142 5.921979 7 7 0 2.698307 12.493207 4.451687 8 7 0 -0.529510 7.361457 6.476907 9 7 0 3.814726 4.262550 11.911974 10 6 0 3.050891 11.702710 5.498305 11 6 0 1.451418 12.117197 4.223882 12 6 0 -0.144334 10.404385 5.144987 13 6 0 -0.083829 9.167763 4.205478 14 6 0 -1.387562 8.322388 4.373127 15 6 0 -1.376801 7.100111 3.447923 16 6 0 -1.519751 7.874609 5.800607 17 6 0 -2.201350 7.297028 8.062447 18 6 0 -0.888215 7.035639 7.764944 19 6 0 3.015741 4.734974 11.210637 20 6 0 0.111598 6.450097 8.664309 21 6 0 -0.089929 6.416663 10.052583 22 6 0 0.857125 5.851868 10.892020 23 6 0 2.034205 5.314810 10.349168 24 6 0 2.251436 5.349846 8.964348 25 6 0 1.294788 5.913957 8.134136 26 6 0 0.063572 9.644276 2.769432 27 6 0 1.204416 9.322823 2.034222 28 6 0 1.351652 9.799480 0.739528 29 6 0 0.395578 10.598719 0.128776 30 6 0 -0.747999 10.925735 0.851696 31 6 0 -0.893005 10.448038 2.145215 32 1 0 4.024837 11.739386 5.967469 33 1 0 0.788550 12.504017 3.463085 34 1 0 0.848973 7.941035 5.352918 35 1 0 -2.242250 8.957271 4.125861 36 1 0 -2.739496 7.104866 8.980145 37 1 0 -0.985618 6.851331 10.484962 38 1 0 0.697355 5.831360 11.965101 39 1 0 3.163201 4.933199 8.548636 40 1 0 1.454087 5.936168 7.061433 41 1 0 1.973099 8.705227 2.482051 42 1 0 0.544968 10.954412 -0.884951 43 1 0 -1.528245 11.547353 0.425293 44 1 0 -0.975338 11.056838 4.874955 45 1 0 -0.275449 10.079371 6.178279 46 1 0 -0.498786 6.482918 3.651679 47 1 0 -2.274112 6.495442 3.601929 48 1 0 -1.346569 7.413061 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893713 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621616 4.241521 4.796236 0.000000 5 N 5.414574 3.856539 5.490907 2.828653 0.000000 6 N 5.919720 5.157818 6.042347 3.047501 1.349156 7 N 7.604440 5.265459 5.337839 4.418631 2.190427 8 N 2.553779 5.229448 7.393939 2.726431 4.352922 9 N 9.344762 12.619556 13.021917 8.917802 10.076283 10 C 7.199909 5.798040 5.910359 3.991487 2.080886 11 C 6.558523 3.963122 5.038439 3.755472 1.344683 12 C 4.052322 3.005570 5.794576 2.422959 1.442509 13 C 4.016610 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900325 2.441730 3.831674 15 C 3.744873 3.802753 5.648779 2.947190 5.025300 16 C 1.735205 4.200385 7.172679 2.922230 4.251205 17 C 1.714895 6.302785 9.520073 4.939675 5.875734 18 C 2.541705 6.310715 8.753978 4.025340 5.294817 19 C 8.183997 11.505318 12.133055 7.885010 9.079565 20 C 3.979910 7.584073 9.423501 4.682787 5.989985 21 C 4.700391 8.668162 10.762224 5.995326 6.961790 22 C 6.075004 9.888590 11.538864 6.873715 7.864426 23 C 6.759514 10.151967 11.111029 6.675653 7.918060 24 C 6.290286 9.249930 9.819992 5.528690 7.079027 25 C 4.972990 7.936200 8.905996 4.399550 6.067720 26 C 5.254931 2.375896 3.627928 2.357817 2.957473 27 C 6.423563 3.626350 2.351210 2.647475 3.572291 28 C 7.602563 4.082040 1.346480 4.033905 4.571043 29 C 7.848731 3.620304 2.356024 4.946770 5.044703 30 C 6.926968 2.346885 3.614200 4.797122 4.627082 31 C 5.594291 1.355584 4.073177 3.684670 3.620964 32 H 7.995284 6.872221 6.520302 4.708728 3.122896 33 H 6.727707 3.342519 4.857858 4.248754 2.133473 34 H 4.076003 4.769019 5.747059 0.978935 3.238994 35 H 2.859139 2.265273 6.244622 3.361279 4.105008 36 H 2.450966 7.214969 10.599815 6.001009 6.794083 37 H 4.426844 8.678289 11.294557 6.499077 7.204713 38 H 6.776530 10.749993 12.579449 7.892458 8.703933 39 H 7.115617 9.692762 9.656643 5.724371 7.419367 40 H 4.911233 7.321522 7.913912 3.566854 5.595309 41 H 6.561539 4.514795 2.592937 2.248799 3.694726 42 H 8.887554 4.508484 2.599922 5.991653 6.007350 43 H 7.369024 2.559813 4.514188 5.767159 5.363698 44 H 4.107658 2.313174 6.129207 3.365007 2.072307 45 H 3.473258 3.845173 6.735420 2.717106 2.046700 46 H 4.221813 4.646447 5.538020 2.604616 5.144907 47 H 3.518564 4.379056 6.626815 3.933538 5.938516 48 H 4.646171 3.474806 4.927618 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431040 6.391805 0.000000 9 N 9.085126 11.164497 7.616794 0.000000 10 C 1.321610 1.358164 5.711690 9.852643 0.000000 11 C 2.203357 1.322123 5.622923 11.242218 2.086688 12 C 2.430738 3.595059 3.343917 9.959338 3.466979 13 C 3.268105 4.342750 2.936113 9.932266 4.233654 14 C 4.599726 5.839197 2.466887 10.018997 5.691438 15 C 5.704695 6.833706 3.156097 10.326851 6.707641 16 C 4.712093 6.398675 1.304333 8.879889 5.969633 17 C 5.998760 8.002781 2.305024 7.760160 7.319214 18 C 5.209795 7.322968 1.376178 6.856058 6.514274 19 C 8.155783 10.294385 6.471122 1.163372 9.010068 20 C 5.577817 7.807459 2.454857 5.389420 6.800953 21 C 6.465038 8.721736 3.724423 4.831549 7.651699 22 C 7.178019 9.432668 4.867734 3.509080 8.254521 23 C 7.109518 9.314005 5.075017 2.592271 8.085158 24 C 6.310868 8.461171 4.238821 3.509214 7.280897 25 C 5.494646 7.669213 2.858273 4.832111 6.598572 26 C 3.955465 4.229446 4.394130 11.252564 4.539600 27 C 4.283730 4.257602 5.156638 11.401319 4.590555 28 C 5.347335 4.780143 6.511547 12.710148 5.399597 29 C 6.047925 5.251590 7.185710 13.808742 6.091086 30 C 5.820424 5.224358 6.662943 13.694752 6.051960 31 C 4.844081 4.732869 5.331292 12.482491 5.326512 32 H 2.100660 2.150703 6.337812 9.554285 1.081679 33 H 3.230893 2.150493 6.104615 12.184549 3.146807 34 H 3.245662 4.995450 1.870689 8.083821 4.361167 35 H 5.084543 6.084251 3.317759 10.924785 6.118691 36 H 6.862831 8.894428 3.349041 7.722189 8.172635 37 H 6.827136 9.044472 4.066050 5.637504 8.043384 38 H 7.998396 10.238917 5.828093 3.490270 9.046068 39 H 6.583264 8.611321 4.881046 3.490888 7.425861 40 H 5.112884 7.166143 2.511528 5.648129 6.184347 41 H 4.070506 4.330610 4.901800 10.585481 4.386835 42 H 6.984918 5.956883 8.262009 14.806540 6.898228 43 H 6.625584 5.913563 7.425715 14.613676 6.835793 44 H 3.262949 3.967113 4.052265 10.891588 4.125075 45 H 2.528181 4.201303 2.746048 9.134561 3.763261 46 H 5.591812 6.854559 2.958833 9.579608 6.576964 47 H 6.618226 7.837106 3.472625 10.541186 7.685541 48 H 6.028582 6.809859 4.157305 11.270453 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325129 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811376 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953198 2.505705 1.501892 2.481009 17 C 7.163192 4.732712 4.781187 3.914677 4.691746 18 C 6.620818 4.331973 4.226439 3.661898 4.345060 19 C 10.283923 8.883716 8.850378 8.888766 9.227569 20 C 7.323150 5.299766 5.225425 4.916014 5.463381 21 C 8.297324 6.323716 6.461982 6.129589 6.763481 22 C 9.169056 7.399778 7.522658 7.323800 7.871665 23 C 9.172308 7.598243 7.554881 7.514458 7.902496 24 C 8.301150 6.773153 6.532748 6.569446 6.830701 25 C 7.334494 5.583012 5.284145 5.209676 5.523128 26 C 3.186986 2.502848 1.520204 2.534761 3.001300 27 C 3.558672 3.558899 2.529422 3.631762 3.688046 28 C 4.185988 4.691689 3.804271 4.784154 4.697494 29 C 4.493381 5.048925 4.347065 5.135736 5.137930 30 C 4.198649 4.366756 3.844404 4.425712 4.665960 31 C 3.550108 3.092094 2.557061 3.118745 3.624876 32 H 3.131345 4.454289 5.157421 6.596352 7.553058 33 H 1.080664 2.847370 3.527433 4.801006 5.821613 34 H 4.367836 2.664205 1.921353 2.471337 3.047988 35 H 4.861885 2.744815 2.170122 1.093028 2.158158 36 H 8.081415 5.685960 5.839996 4.953252 5.697582 37 H 8.536370 6.468948 6.753591 6.299213 7.052292 38 H 10.000342 8.254391 8.482546 8.257734 8.857436 39 H 8.558244 7.242824 6.880244 7.044922 7.164105 40 H 6.801237 5.117878 4.578740 4.582139 4.735625 41 H 3.866222 3.802879 2.723067 3.875149 3.838117 42 H 5.317321 6.094081 5.431388 6.189476 6.109226 43 H 4.861316 5.049465 4.694528 5.099568 5.379331 44 H 2.727160 1.090495 2.193534 2.810511 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989642 4.211117 2.772593 2.166578 1.092407 47 H 6.772779 4.711350 3.507551 2.172200 1.092936 48 H 5.768925 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610088 5.692691 0.000000 20 C 3.590449 2.535598 1.466745 4.226048 0.000000 21 C 4.716916 3.032125 2.500736 3.716767 1.403224 22 C 5.971893 4.410129 3.771753 2.451243 2.424125 23 C 6.314474 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942899 3.760037 2.451131 2.424764 25 C 4.148631 3.760452 2.481929 3.717061 1.403020 26 C 3.850540 6.217351 5.715420 10.201495 6.704823 27 C 4.868683 7.214055 6.515481 10.418054 7.307863 28 C 6.128997 8.515352 7.874788 11.750001 8.692424 29 C 6.577152 8.977100 8.523774 12.808451 9.494579 30 C 5.864869 8.202114 7.933820 12.641159 9.044731 31 C 4.514116 6.830393 6.574637 11.406107 7.713064 32 H 6.760681 7.930251 7.035214 8.807433 7.110764 33 H 5.676591 7.563489 7.156863 11.195667 8.010052 34 H 2.411574 4.130467 3.107319 7.020440 3.705661 35 H 2.121070 4.272563 4.332322 9.781019 5.694211 36 H 3.491381 1.081063 2.215569 6.611674 2.942314 37 H 4.824476 2.746858 2.727994 4.584370 2.163250 38 H 6.862319 5.077537 4.648187 2.673236 3.408985 39 H 6.175241 5.882386 4.631241 2.673441 3.409786 40 H 3.767087 4.026932 2.681444 4.593204 2.153046 41 H 4.889043 7.109843 6.235672 9.645632 6.838940 42 H 7.644930 10.048615 9.603723 13.823509 10.567168 43 H 6.510233 8.766097 8.639195 13.541786 9.826113 44 H 3.358541 5.079309 4.952743 9.799772 6.063224 45 H 2.559668 3.873063 3.486732 8.044821 4.416082 46 H 2.756278 4.797538 4.168466 8.517339 5.049763 47 H 2.702841 4.532555 4.420772 9.432615 5.596549 48 H 3.435153 5.726777 5.396696 10.188789 6.502496 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410826 1.386597 0.000000 26 C 7.967769 8.999362 8.948746 7.848940 6.649152 27 C 8.626425 9.519912 9.267742 8.056516 6.988382 28 C 10.012721 10.904186 10.626538 9.394494 8.353487 29 C 10.779947 11.772554 11.621583 10.443285 9.318871 30 C 10.267478 11.363478 11.376515 10.290882 9.073302 31 C 8.911980 10.034657 10.110561 9.076324 7.823778 32 H 7.870885 8.303521 8.027271 7.276844 6.788463 33 H 9.013827 9.972204 10.032670 9.142542 8.093446 34 H 5.029125 5.919994 5.767525 4.660857 3.470298 35 H 6.798030 8.064153 8.383623 7.524473 6.151314 36 H 2.940059 4.261566 5.278896 5.290534 4.290622 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173528 8.950677 8.566807 7.304535 6.340139 42 H 11.858496 12.838631 12.658134 11.460013 10.359168 43 H 11.003520 12.152404 12.248222 11.207611 9.956452 44 H 7.008780 8.164232 8.485000 7.726898 6.498073 45 H 5.334799 6.432252 6.740316 6.042826 4.862273 46 H 6.414291 7.393190 7.255128 6.088680 4.861383 47 H 6.810859 7.960167 8.092016 7.109748 5.797937 48 H 7.817833 8.910153 8.888504 7.764013 6.487897 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505320 5.409712 6.183892 6.968714 7.043658 33 H 3.030654 3.512063 3.879351 3.860337 3.416330 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062527 4.102169 36 H 7.271778 8.289730 9.586772 10.019104 9.199825 37 H 8.272287 9.073011 10.446429 11.099604 10.462171 38 H 9.974986 10.538966 11.924243 12.763909 12.310543 39 H 8.074723 8.095878 9.377876 10.519121 10.509560 40 H 5.839937 6.066681 7.409598 8.421493 8.264731 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978430 4.908930 4.961402 4.031809 45 H 3.453184 4.464927 5.683819 6.108722 5.414066 46 H 3.329983 3.685393 4.785846 5.490951 5.257435 47 H 4.009112 4.748890 5.679452 6.002243 5.433259 48 H 2.665062 3.207686 3.966852 4.283286 3.885555 31 32 33 34 35 31 C 0.000000 32 H 6.361004 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989114 4.939223 0.000000 35 H 2.822377 7.099864 4.712157 3.477652 0.000000 36 H 7.829598 8.735628 8.487396 5.170402 5.219458 37 H 9.082745 8.330995 9.187343 5.557971 6.815590 38 H 10.966911 9.052542 10.808189 6.942239 8.936794 39 H 9.373904 7.330009 9.424387 4.961385 8.060583 40 H 7.073543 6.440718 7.518489 2.702716 5.604244 41 H 3.371261 5.056074 4.098339 3.176402 4.531535 42 H 3.392062 7.725369 4.622340 6.934254 6.071688 43 H 2.137792 7.847885 3.938391 6.552724 4.573022 44 H 2.798017 5.163449 2.683097 3.642085 2.564057 45 H 4.096693 4.614385 3.792529 2.553042 3.056114 46 H 4.259932 7.311395 6.160067 2.614722 3.063811 47 H 4.433114 8.530621 6.745528 3.861265 2.517166 48 H 3.079325 7.764581 5.621794 3.716574 2.482325 36 37 38 39 40 36 H 0.000000 37 H 2.324831 0.000000 38 H 4.726915 2.462429 0.000000 39 H 6.304297 4.963999 4.308053 0.000000 40 H 4.757462 4.302352 4.962821 2.477659 0.000000 41 H 8.185043 8.731410 9.990740 7.242099 5.376597 42 H 11.087238 12.184125 13.834477 11.493595 9.442155 43 H 9.715366 11.115035 13.068782 11.478040 9.187930 44 H 5.965142 7.011317 8.965137 8.253629 6.074870 45 H 4.771757 5.428821 7.244257 6.627669 4.575739 46 H 5.813790 6.860502 8.424267 6.308088 3.967250 47 H 5.432604 7.011634 8.900184 7.514978 5.116681 48 H 6.732031 8.111479 9.907131 8.017546 5.634219 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510633 0.000000 45 H 4.539421 7.164356 6.068057 1.773115 0.000000 46 H 3.523762 6.454819 6.092442 4.758597 4.400916 47 H 4.916918 6.925441 6.014079 4.910575 4.845285 48 H 3.563209 5.188124 4.585721 4.419879 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432076273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887990078 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000012 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 975. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1357 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 975. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2959 2757. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000084 -0.000003062 -0.000001914 2 9 -0.000000482 -0.000001650 -0.000000893 3 9 0.000002085 0.000002600 0.000001295 4 8 0.000000622 0.000000630 0.000000316 5 7 -0.000002052 0.000000745 0.000000690 6 7 -0.000002179 0.000001420 0.000001385 7 7 -0.000002973 0.000002107 0.000001913 8 7 0.000000516 -0.000000833 -0.000000656 9 7 0.000000136 0.000002058 0.000001255 10 6 -0.000002714 0.000002326 0.000001853 11 6 -0.000002287 0.000001250 0.000001063 12 6 -0.000001549 -0.000000413 0.000000028 13 6 0.000000222 -0.000000189 -0.000000131 14 6 0.000000740 -0.000001386 -0.000000914 15 6 0.000002346 -0.000001141 -0.000001124 16 6 0.000000268 -0.000001521 -0.000001175 17 6 -0.000000441 -0.000002484 -0.000001498 18 6 -0.000000037 -0.000001415 -0.000000858 19 6 0.000000087 0.000001488 0.000000884 20 6 0.000000061 -0.000000692 -0.000000341 21 6 -0.000000669 -0.000000991 -0.000000501 22 6 -0.000000563 -0.000000359 -0.000000128 23 6 0.000000035 0.000000782 0.000000454 24 6 0.000000819 0.000001124 0.000000635 25 6 0.000000825 0.000000391 0.000000156 26 6 0.000000436 0.000000178 0.000000021 27 6 0.000001185 0.000001255 0.000000557 28 6 0.000001513 0.000001498 0.000000748 29 6 0.000001091 0.000000832 0.000000325 30 6 0.000000456 -0.000000263 -0.000000281 31 6 0.000000133 -0.000000615 -0.000000317 32 1 -0.000003048 0.000003080 0.000002459 33 1 -0.000002320 0.000000642 0.000000829 34 1 0.000000531 0.000000458 0.000000220 35 1 0.000000354 -0.000001994 -0.000001345 36 1 -0.000000664 -0.000003143 -0.000001853 37 1 -0.000001293 -0.000001811 -0.000000958 38 1 -0.000001213 -0.000000600 -0.000000200 39 1 0.000001375 0.000001956 0.000001016 40 1 0.000001328 0.000000718 0.000000202 41 1 0.000001449 0.000001829 0.000000905 42 1 0.000001355 0.000001085 0.000000455 43 1 0.000000138 -0.000000872 -0.000000582 44 1 -0.000001835 -0.000000983 -0.000000404 45 1 -0.000001740 -0.000000613 -0.000000071 46 1 0.000002706 -0.000000455 -0.000000745 47 1 0.000002729 -0.000001964 -0.000001703 48 1 0.000002602 -0.000001000 -0.000001073 ------------------------------------------------------------------- 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 0.000000193 RMS 0.000000044 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= -5.91D-12 DEPred=-1.04D-11 R= 5.68D-01 Trust test= 5.68D-01 RLast= 6.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-3.56392270D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278070D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89459 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82475 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59041 D16 0.54157 0.00000 0.00000 0.00001 0.00001 0.54158 D17 1.48099 0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94594 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10195 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06660 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09438 -0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11688 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14163 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33833 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80525 D65 -1.81009 -0.00000 0.00000 -0.00001 -0.00001 -1.81010 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27575 -0.00000 0.00000 -0.00001 -0.00001 0.27574 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86784 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85480 -0.00000 0.00000 -0.00003 -0.00003 2.85477 D74 -0.28465 -0.00000 0.00000 -0.00003 -0.00003 -0.28468 D75 -0.29982 -0.00000 0.00000 -0.00003 -0.00003 -0.29985 D76 2.84392 -0.00000 0.00000 -0.00003 -0.00003 2.84389 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02811 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.010977D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995282 7.984993 6.707000 2 9 0 -2.013256 10.796954 2.824107 3 9 0 2.465006 9.474911 0.055339 4 8 0 1.049351 8.394185 4.508636 5 7 0 1.082628 11.161261 5.094712 6 7 0 2.109827 10.877154 5.921977 7 7 0 2.698287 12.493229 4.451691 8 7 0 -0.529508 7.361454 6.476907 9 7 0 3.814719 4.262528 11.911968 10 6 0 3.050878 11.702731 5.498305 11 6 0 1.451401 12.117211 4.223885 12 6 0 -0.144338 10.404385 5.144985 13 6 0 -0.083827 9.167762 4.205479 14 6 0 -1.387558 8.322384 4.373126 15 6 0 -1.376791 7.100105 3.447924 16 6 0 -1.519749 7.874608 5.800607 17 6 0 -2.201345 7.297036 8.062450 18 6 0 -0.888212 7.035641 7.764945 19 6 0 3.015736 4.734956 11.210632 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089912 6.416694 10.052586 22 6 0 0.857141 5.851893 10.892021 23 6 0 2.034202 5.314799 10.349164 24 6 0 2.251417 5.349803 8.964341 25 6 0 1.294771 5.913920 8.134131 26 6 0 0.063575 9.644275 2.769433 27 6 0 1.204423 9.322827 2.034225 28 6 0 1.351659 9.799484 0.739532 29 6 0 0.395583 10.598719 0.128778 30 6 0 -0.747997 10.925730 0.851696 31 6 0 -0.893003 10.448033 2.145214 32 1 0 4.024823 11.739414 5.967470 33 1 0 0.788531 12.504027 3.463089 34 1 0 0.848974 7.941035 5.352921 35 1 0 -2.242247 8.957264 4.125856 36 1 0 -2.739490 7.104877 8.980150 37 1 0 -0.985585 6.851391 10.484966 38 1 0 0.697385 5.831409 11.965105 39 1 0 3.163167 4.933127 8.548626 40 1 0 1.454056 5.936108 7.061425 41 1 0 1.973107 8.705234 2.482056 42 1 0 0.544974 10.954413 -0.884949 43 1 0 -1.528244 11.547345 0.425290 44 1 0 -0.975345 11.056834 4.874950 45 1 0 -0.275455 10.079374 6.178278 46 1 0 -0.498776 6.482914 3.651684 47 1 0 -2.274102 6.495435 3.601927 48 1 0 -1.346555 7.413054 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893706 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621613 4.241520 4.796238 0.000000 5 N 5.414564 3.856535 5.490904 2.828657 0.000000 6 N 5.919713 5.157814 6.042341 3.047503 1.349156 7 N 7.604430 5.265455 5.337844 4.418642 2.190427 8 N 2.553779 5.229446 7.393939 2.726430 4.352927 9 N 9.344760 12.619557 13.021916 8.917801 10.076299 10 C 7.199901 5.798036 5.910356 3.991495 2.080886 11 C 6.558512 3.963118 5.038444 3.755482 1.344683 12 C 4.052312 3.005568 5.794575 2.422961 1.442510 13 C 4.016606 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900326 2.441730 3.831674 15 C 3.744879 3.802752 5.648782 2.947188 5.025300 16 C 1.735204 4.200381 7.172680 2.922229 4.251205 17 C 1.714895 6.302780 9.520073 4.939671 5.875728 18 C 2.541705 6.310711 8.753978 4.025337 5.294818 19 C 8.183995 11.505319 12.133055 7.885010 9.079580 20 C 3.979910 7.584071 9.423501 4.682785 5.989991 21 C 4.700392 8.668151 10.762213 5.995313 6.961773 22 C 6.075004 9.888581 11.538854 6.873704 7.864415 23 C 6.759512 10.151966 11.111029 6.675652 7.918073 24 C 6.290284 9.249938 9.820003 5.528701 7.079064 25 C 4.972987 7.936208 8.906008 4.399564 6.067756 26 C 5.254927 2.375896 3.627928 2.357818 2.957472 27 C 6.423562 3.626350 2.351210 2.647476 3.572290 28 C 7.602562 4.082040 1.346480 4.033906 4.571040 29 C 7.848729 3.620304 2.356024 4.946771 5.044699 30 C 6.926963 2.346885 3.614200 4.797123 4.627078 31 C 5.594286 1.355584 4.073177 3.684670 3.620960 32 H 7.995278 6.872216 6.520299 4.708735 3.122896 33 H 6.727694 3.342515 4.857867 4.248764 2.133473 34 H 4.076000 4.769018 5.747061 0.978935 3.239000 35 H 2.859139 2.265269 6.244622 3.361279 4.105007 36 H 2.450968 7.214964 10.599815 6.001005 6.794075 37 H 4.426846 8.678268 11.294537 6.499054 7.204674 38 H 6.776532 10.749979 12.579432 7.892442 8.703909 39 H 7.115614 9.692777 9.656664 5.724392 7.419422 40 H 4.911228 7.321539 7.913936 3.566884 5.595368 41 H 6.561539 4.514795 2.592937 2.248800 3.694725 42 H 8.887551 4.508484 2.599922 5.991654 6.007346 43 H 7.369019 2.559814 4.514188 5.767159 5.363694 44 H 4.107647 2.313169 6.129204 3.365008 2.072306 45 H 3.473246 3.845170 6.735420 2.717108 2.046701 46 H 4.221817 4.646447 5.538027 2.604615 5.144910 47 H 3.518575 4.379054 6.626817 3.933537 5.938517 48 H 4.646177 3.474806 4.927619 3.338423 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431047 6.391813 0.000000 9 N 9.085148 11.164524 7.616793 0.000000 10 C 1.321610 1.358164 5.711699 9.852671 0.000000 11 C 2.203357 1.322123 5.622929 11.242238 2.086688 12 C 2.430738 3.595059 3.343920 9.959347 3.466979 13 C 3.268104 4.342754 2.936113 9.932267 4.233656 14 C 4.599728 5.839200 2.466886 10.018994 5.691440 15 C 5.704695 6.833711 3.156094 10.326841 6.707644 16 C 4.712095 6.398677 1.304333 8.879887 5.969635 17 C 5.998756 8.002774 2.305024 7.760158 7.319210 18 C 5.209798 7.322971 1.376178 6.856057 6.514278 19 C 8.155803 10.294409 6.471120 1.163372 9.010094 20 C 5.577826 7.807469 2.454856 5.389419 6.800964 21 C 6.465020 8.721718 3.724419 4.831549 7.651681 22 C 7.178008 9.432657 4.867731 3.509080 8.254511 23 C 7.109536 9.314025 5.075016 2.592271 8.085180 24 C 6.310914 8.461220 4.238822 3.509214 7.280950 25 C 5.494691 7.669259 2.858276 4.832110 6.598623 26 C 3.955461 4.229449 4.394130 11.252565 4.539600 27 C 4.283726 4.257607 5.156638 11.401319 4.590555 28 C 5.347329 4.780146 6.511547 12.710148 5.399595 29 C 6.047919 5.251590 7.185709 13.808743 6.091081 30 C 5.820419 5.224356 6.662942 13.694753 6.051955 31 C 4.844077 4.732867 5.331291 12.482492 5.326509 32 H 2.100660 2.150703 6.337822 9.554319 1.081679 33 H 3.230893 2.150493 6.104619 12.184567 3.146808 34 H 3.245669 4.995462 1.870687 8.083820 4.361178 35 H 5.084544 6.084250 3.317759 10.924785 6.118691 36 H 6.862825 8.894419 3.349041 7.722186 8.172629 37 H 6.827094 9.044428 4.066044 5.637505 8.043340 38 H 7.998370 10.238889 5.828089 3.490270 9.046040 39 H 6.583333 8.611396 4.881049 3.490887 7.425941 40 H 5.112956 7.166217 2.511533 5.648129 6.184426 41 H 4.070502 4.330618 4.901802 10.585481 4.386837 42 H 6.984911 5.956882 8.262009 14.806541 6.898223 43 H 6.625578 5.913558 7.425713 14.613678 6.835788 44 H 3.262949 3.967109 4.052267 10.891599 4.125073 45 H 2.528184 4.201303 2.746053 9.134573 3.763262 46 H 5.591814 6.854568 2.958827 9.579595 6.576970 47 H 6.618227 7.837110 3.472623 10.541176 7.685545 48 H 6.028580 6.809862 4.157302 11.270442 6.879825 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325134 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811380 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953196 2.505704 1.501892 2.481009 17 C 7.163185 4.732705 4.781184 3.914677 4.691750 18 C 6.620819 4.331972 4.226437 3.661897 4.345058 19 C 10.283942 8.883725 8.850379 8.888764 9.227559 20 C 7.323157 5.299769 5.225424 4.916013 5.463377 21 C 8.297306 6.323701 6.461971 6.129584 6.763480 22 C 9.169045 7.399768 7.522649 7.323796 7.871662 23 C 9.172323 7.598251 7.554881 7.514456 7.902487 24 C 8.301190 6.773177 6.532759 6.569447 6.830689 25 C 7.334533 5.583037 5.284157 5.209678 5.523116 26 C 3.186990 2.502847 1.520204 2.534761 3.001301 27 C 3.558678 3.558897 2.529422 3.631764 3.688049 28 C 4.185991 4.691687 3.804271 4.784155 4.697496 29 C 4.493381 5.048922 4.347064 5.135736 5.137932 30 C 4.198647 4.366754 3.844404 4.425711 4.665961 31 C 3.550107 3.092092 2.557060 3.118744 3.624876 32 H 3.131345 4.454289 5.157423 6.596355 7.553061 33 H 1.080664 2.847369 3.527438 4.801007 5.821617 34 H 4.367846 2.664208 1.921353 2.471336 3.047984 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081405 5.685952 5.839993 4.953252 5.697586 37 H 8.536328 6.468915 6.753569 6.299206 7.052295 38 H 10.000316 8.254371 8.482531 8.257729 8.857436 39 H 8.558305 7.242861 6.880263 7.044924 7.164089 40 H 6.801299 5.117921 4.578766 4.582143 4.735607 41 H 3.866229 3.802878 2.723067 3.875150 3.838119 42 H 5.317321 6.094078 5.431388 6.189476 6.109228 43 H 4.861312 5.049463 4.694528 5.099566 5.379331 44 H 2.727156 1.090495 2.193534 2.810510 4.225313 45 H 3.309753 1.091109 2.181672 2.753609 4.188534 46 H 5.989649 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768927 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716914 3.032128 2.500736 3.716767 1.403224 22 C 5.971891 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451131 2.424764 25 C 4.148632 3.760449 2.481928 3.717060 1.403020 26 C 3.850539 6.217348 5.715418 10.201495 6.704822 27 C 4.868683 7.214054 6.515481 10.418054 7.307862 28 C 6.128997 8.515351 7.874787 11.750001 8.692424 29 C 6.577151 8.977098 8.523773 12.808451 9.494578 30 C 5.864867 8.202110 7.933818 12.641160 9.044729 31 C 4.514114 6.830389 6.574635 11.406108 7.713062 32 H 6.760684 7.930248 7.035219 8.807464 7.110777 33 H 5.676589 7.563480 7.156862 11.195683 8.010056 34 H 2.411573 4.130463 3.107316 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824472 2.746864 2.727993 4.584371 2.163250 38 H 6.862316 5.077540 4.648186 2.673236 3.408985 39 H 6.175242 5.882382 4.631241 2.673440 3.409785 40 H 3.767089 4.026926 2.681442 4.593205 2.153046 41 H 4.889045 7.109843 6.235672 9.645632 6.838940 42 H 7.644929 10.048613 9.603721 13.823509 10.567167 43 H 6.510230 8.766093 8.639192 13.541787 9.826111 44 H 3.358538 5.079302 4.952742 9.799782 6.063227 45 H 2.559667 3.873055 3.486731 8.044832 4.416087 46 H 2.756277 4.797540 4.168462 8.517326 5.049756 47 H 2.702843 4.532562 4.420773 9.432606 5.596547 48 H 3.435154 5.726781 5.396694 10.188779 6.502492 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967757 8.999352 8.948746 7.848951 6.649163 27 C 8.626414 9.519902 9.267742 8.056527 6.988395 28 C 10.012710 10.904176 10.626537 9.394504 8.353498 29 C 10.779936 11.772544 11.621583 10.443296 9.318882 30 C 10.267466 11.363469 11.376515 10.290892 9.073312 31 C 8.911969 10.034647 10.110560 9.076334 7.823788 32 H 7.870868 8.303512 8.027297 7.276904 6.788519 33 H 9.013809 9.972192 10.032683 9.142578 8.093480 34 H 5.029113 5.919984 5.767524 4.660867 3.470311 35 H 6.798027 8.064151 8.383623 7.524476 6.151317 36 H 2.940065 4.261569 5.278893 5.290528 4.290616 37 H 1.085424 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173517 8.950667 8.566807 7.304546 6.340152 42 H 11.858484 12.838621 12.658134 11.460023 10.359178 43 H 11.003509 12.152394 12.248222 11.207621 9.956461 44 H 7.008767 8.164224 8.485008 7.726922 6.498096 45 H 5.334784 6.432242 6.740325 6.042853 4.862302 46 H 6.414288 7.393184 7.255116 6.088664 4.861367 47 H 6.810865 7.960170 8.092008 7.109731 5.797920 48 H 7.817831 8.910149 8.888495 7.764001 6.487886 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505319 5.409710 6.183888 6.968709 7.043652 33 H 3.030660 3.512072 3.879360 3.860342 3.416331 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762007 4.048221 5.009260 5.062525 4.102167 36 H 7.271775 8.289729 9.586771 10.019102 9.199822 37 H 8.272267 9.072991 10.446409 11.099583 10.462151 38 H 9.974971 10.538950 11.924227 12.763893 12.310528 39 H 8.074742 8.095898 9.377897 10.519140 10.509578 40 H 5.839960 6.066706 7.409621 8.421515 8.264751 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961397 4.031805 45 H 3.453183 4.464927 5.683819 6.108720 5.414064 46 H 3.329986 3.685398 4.785851 5.490956 5.257438 47 H 4.009112 4.748891 5.679453 6.002243 5.433258 48 H 2.665061 3.207687 3.966853 4.283287 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361000 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989125 4.939232 0.000000 35 H 2.822374 7.099864 4.712155 3.477652 0.000000 36 H 7.829595 8.735622 8.487385 5.170399 5.219459 37 H 9.082724 8.330950 9.187303 5.557951 6.815584 38 H 10.966896 9.052513 10.808164 6.942224 8.936791 39 H 9.373921 7.330100 9.424442 4.961404 8.060588 40 H 7.073563 6.440803 7.518544 2.702747 5.604249 41 H 3.371261 5.056075 4.098350 3.176404 4.531535 42 H 3.392062 7.725363 4.622344 6.934255 6.071686 43 H 2.137792 7.847879 3.938389 6.552723 4.573019 44 H 2.798013 5.163448 2.683091 3.642087 2.564055 45 H 4.096692 4.614387 3.792526 2.553047 3.056115 46 H 4.259934 7.311402 6.160075 2.614718 3.063811 47 H 4.433112 8.530626 6.745530 3.861262 2.517165 48 H 3.079325 7.764582 5.621798 3.716569 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726921 2.462430 0.000000 39 H 6.304289 4.964000 4.308053 0.000000 40 H 4.757452 4.302352 4.962821 2.477660 0.000000 41 H 8.185043 8.731390 9.990724 7.242120 5.376625 42 H 11.087236 12.184104 13.834460 11.493614 9.442176 43 H 9.715362 11.115015 13.068767 11.478058 9.187948 44 H 5.965135 7.011287 8.965121 8.253664 6.074907 45 H 4.771749 5.428787 7.244238 6.627709 4.575785 46 H 5.813792 6.860503 8.424264 6.308066 3.967226 47 H 5.432613 7.011648 8.900192 7.514953 5.116652 48 H 6.732036 8.111480 9.907128 8.017531 5.634204 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958045 4.510628 0.000000 45 H 4.539422 7.164354 6.068054 1.773115 0.000000 46 H 3.523768 6.454824 6.092445 4.758596 4.400917 47 H 4.916921 6.925441 6.014077 4.910572 4.845286 48 H 3.563209 5.188125 4.585722 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8430682724 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7886596523 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000011 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 4.37D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1326 706. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000369 -0.000002971 -0.000001836 2 9 -0.000000557 -0.000001603 -0.000000994 3 9 0.000002132 0.000002575 0.000001279 4 8 0.000000621 0.000000863 0.000000418 5 7 -0.000002013 0.000000606 0.000000908 6 7 -0.000002390 0.000001505 0.000001143 7 7 -0.000002656 0.000002251 0.000001761 8 7 0.000000359 -0.000000933 -0.000000593 9 7 0.000000200 0.000002021 0.000001326 10 6 -0.000002755 0.000002269 0.000002018 11 6 -0.000002573 0.000000964 0.000001188 12 6 -0.000001292 -0.000000290 -0.000000005 13 6 0.000000037 -0.000000157 -0.000000136 14 6 0.000000778 -0.000001243 -0.000001018 15 6 0.000002259 -0.000001206 -0.000001131 16 6 0.000000505 -0.000001754 -0.000000993 17 6 -0.000000286 -0.000002586 -0.000001581 18 6 0.000000097 -0.000001312 -0.000000945 19 6 -0.000000043 0.000001571 0.000000756 20 6 0.000000018 -0.000000606 -0.000000487 21 6 -0.000000693 -0.000001046 -0.000000531 22 6 -0.000000626 -0.000000356 -0.000000102 23 6 0.000000227 0.000000687 0.000000521 24 6 0.000000800 0.000001139 0.000000670 25 6 0.000000767 0.000000470 0.000000145 26 6 0.000000555 0.000000123 0.000000011 27 6 0.000001152 0.000001206 0.000000611 28 6 0.000001412 0.000001583 0.000000710 29 6 0.000001125 0.000000791 0.000000337 30 6 0.000000428 -0.000000273 -0.000000206 31 6 0.000000181 -0.000000541 -0.000000471 32 1 -0.000002979 0.000003078 0.000002444 33 1 -0.000002317 0.000000709 0.000000782 34 1 0.000000578 0.000000448 0.000000172 35 1 0.000000345 -0.000002023 -0.000001317 36 1 -0.000000722 -0.000003105 -0.000001869 37 1 -0.000001294 -0.000001866 -0.000000946 38 1 -0.000001233 -0.000000625 -0.000000194 39 1 0.000001390 0.000002003 0.000001014 40 1 0.000001352 0.000000739 0.000000266 41 1 0.000001460 0.000001814 0.000000918 42 1 0.000001355 0.000001081 0.000000465 43 1 0.000000144 -0.000000874 -0.000000570 44 1 -0.000001854 -0.000001089 -0.000000292 45 1 -0.000001693 -0.000000631 -0.000000154 46 1 0.000002730 -0.000000452 -0.000000736 47 1 0.000002737 -0.000001959 -0.000001693 48 1 0.000002599 -0.000000997 -0.000001061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003105 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 0.000000191 RMS 0.000000048 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= 7.28D-12 DEPred=-1.01D-11 R=-7.20D-01 Trust test=-7.20D-01 RLast= 6.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-3.73682541D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278080D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 -0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89459 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82475 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00001 -0.00001 2.59040 D16 0.54158 -0.00000 0.00000 -0.00001 -0.00001 0.54157 D17 1.48100 0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94594 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10195 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06660 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09438 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11688 0.00000 0.00000 -0.00000 -0.00000 3.11688 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33833 0.00000 0.00000 0.00001 0.00001 2.33834 D64 -0.80525 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81010 0.00000 0.00000 0.00001 0.00001 -1.81009 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27574 0.00000 0.00000 0.00001 0.00001 0.27575 D68 -2.86784 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00003 0.00003 2.85480 D74 -0.28468 0.00000 0.00000 0.00003 0.00003 -0.28465 D75 -0.29985 0.00000 0.00000 0.00003 0.00003 -0.29982 D76 2.84389 0.00000 0.00000 0.00003 0.00003 2.84392 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02811 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.008439D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995288 7.984985 6.706998 2 9 0 -2.013255 10.796963 2.824109 3 9 0 2.464996 9.474902 0.055333 4 8 0 1.049347 8.394184 4.508632 5 7 0 1.082636 11.161254 5.094714 6 7 0 2.109833 10.877141 5.921980 7 7 0 2.698308 12.493206 4.451688 8 7 0 -0.529510 7.361457 6.476907 9 7 0 3.814726 4.262552 11.911974 10 6 0 3.050891 11.702708 5.498306 11 6 0 1.451418 12.117197 4.223883 12 6 0 -0.144334 10.404385 5.144986 13 6 0 -0.083829 9.167763 4.205478 14 6 0 -1.387562 8.322388 4.373127 15 6 0 -1.376802 7.100111 3.447923 16 6 0 -1.519752 7.874609 5.800607 17 6 0 -2.201350 7.297027 8.062447 18 6 0 -0.888215 7.035639 7.764944 19 6 0 3.015741 4.734975 11.210636 20 6 0 0.111599 6.450097 8.664308 21 6 0 -0.089929 6.416664 10.052583 22 6 0 0.857125 5.851869 10.892019 23 6 0 2.034206 5.314811 10.349167 24 6 0 2.251437 5.349846 8.964348 25 6 0 1.294788 5.913957 8.134136 26 6 0 0.063571 9.644276 2.769432 27 6 0 1.204416 9.322824 2.034222 28 6 0 1.351651 9.799480 0.739528 29 6 0 0.395578 10.598719 0.128776 30 6 0 -0.747999 10.925735 0.851696 31 6 0 -0.893005 10.448038 2.145214 32 1 0 4.024836 11.739384 5.967471 33 1 0 0.788552 12.504016 3.463086 34 1 0 0.848972 7.941035 5.352918 35 1 0 -2.242251 8.957271 4.125861 36 1 0 -2.739496 7.104865 8.980145 37 1 0 -0.985618 6.851332 10.484961 38 1 0 0.697356 5.831361 11.965101 39 1 0 3.163201 4.933199 8.548636 40 1 0 1.454087 5.936168 7.061433 41 1 0 1.973099 8.705227 2.482051 42 1 0 0.544968 10.954412 -0.884951 43 1 0 -1.528245 11.547353 0.425292 44 1 0 -0.975338 11.056838 4.874955 45 1 0 -0.275450 10.079371 6.178278 46 1 0 -0.498786 6.482919 3.651678 47 1 0 -2.274113 6.495442 3.601929 48 1 0 -1.346570 7.413061 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893714 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621616 4.241521 4.796236 0.000000 5 N 5.414574 3.856539 5.490907 2.828652 0.000000 6 N 5.919719 5.157818 6.042348 3.047500 1.349156 7 N 7.604440 5.265461 5.337840 4.418630 2.190427 8 N 2.553779 5.229448 7.393938 2.726430 4.352922 9 N 9.344762 12.619555 13.021916 8.917801 10.076281 10 C 7.199909 5.798041 5.910360 3.991487 2.080886 11 C 6.558523 3.963123 5.038439 3.755471 1.344683 12 C 4.052322 3.005570 5.794576 2.422959 1.442509 13 C 4.016610 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900325 2.441730 3.831674 15 C 3.744873 3.802753 5.648779 2.947190 5.025300 16 C 1.735205 4.200385 7.172679 2.922230 4.251205 17 C 1.714895 6.302785 9.520073 4.939674 5.875734 18 C 2.541705 6.310715 8.753978 4.025340 5.294816 19 C 8.183996 11.505318 12.133055 7.885010 9.079563 20 C 3.979910 7.584073 9.423501 4.682787 5.989984 21 C 4.700391 8.668162 10.762224 5.995326 6.961789 22 C 6.075004 9.888590 11.538864 6.873714 7.864424 23 C 6.759514 10.151966 11.111029 6.675653 7.918059 24 C 6.290286 9.249930 9.819992 5.528690 7.079026 25 C 4.972990 7.936200 8.905996 4.399550 6.067719 26 C 5.254931 2.375896 3.627928 2.357817 2.957474 27 C 6.423563 3.626350 2.351210 2.647475 3.572292 28 C 7.602564 4.082040 1.346480 4.033905 4.571044 29 C 7.848732 3.620304 2.356024 4.946770 5.044704 30 C 6.926968 2.346885 3.614200 4.797122 4.627083 31 C 5.594292 1.355584 4.073177 3.684670 3.620964 32 H 7.995284 6.872222 6.520304 4.708727 3.122896 33 H 6.727708 3.342521 4.857857 4.248753 2.133473 34 H 4.076003 4.769019 5.747059 0.978935 3.238993 35 H 2.859139 2.265273 6.244622 3.361279 4.105008 36 H 2.450966 7.214970 10.599815 6.001009 6.794083 37 H 4.426844 8.678289 11.294556 6.499076 7.204712 38 H 6.776530 10.749993 12.579448 7.892458 8.703931 39 H 7.115617 9.692762 9.656643 5.724371 7.419366 40 H 4.911233 7.321523 7.913912 3.566854 5.595309 41 H 6.561539 4.514795 2.592937 2.248799 3.694725 42 H 8.887554 4.508484 2.599922 5.991653 6.007351 43 H 7.369024 2.559813 4.514188 5.767159 5.363699 44 H 4.107659 2.313174 6.129207 3.365007 2.072307 45 H 3.473257 3.845173 6.735420 2.717106 2.046700 46 H 4.221813 4.646446 5.538020 2.604616 5.144907 47 H 3.518564 4.379056 6.626815 3.933538 5.938516 48 H 4.646171 3.474806 4.927618 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431039 6.391804 0.000000 9 N 9.085124 11.164493 7.616794 0.000000 10 C 1.321610 1.358165 5.711689 9.852639 0.000000 11 C 2.203357 1.322124 5.622922 11.242215 2.086688 12 C 2.430738 3.595059 3.343917 9.959337 3.466979 13 C 3.268104 4.342750 2.936113 9.932266 4.233654 14 C 4.599726 5.839197 2.466887 10.018996 5.691437 15 C 5.704694 6.833706 3.156097 10.326851 6.707640 16 C 4.712092 6.398675 1.304333 8.879888 5.969632 17 C 5.998759 8.002780 2.305024 7.760159 7.319213 18 C 5.209793 7.322967 1.376178 6.856057 6.514272 19 C 8.155781 10.294382 6.471121 1.163372 9.010064 20 C 5.577815 7.807457 2.454857 5.389419 6.800951 21 C 6.465035 8.721734 3.724422 4.831549 7.651696 22 C 7.178017 9.432665 4.867734 3.509079 8.254518 23 C 7.109516 9.314002 5.075017 2.592271 8.085155 24 C 6.310866 8.461168 4.238821 3.509214 7.280895 25 C 5.494645 7.669211 2.858273 4.832110 6.598570 26 C 3.955465 4.229447 4.394130 11.252564 4.539601 27 C 4.283731 4.257602 5.156638 11.401318 4.590556 28 C 5.347336 4.780144 6.511547 12.710148 5.399599 29 C 6.047926 5.251592 7.185710 13.808742 6.091087 30 C 5.820425 5.224360 6.662943 13.694751 6.051962 31 C 4.844082 4.732870 5.331292 12.482491 5.326513 32 H 2.100660 2.150703 6.337810 9.554281 1.081679 33 H 3.230893 2.150493 6.104615 12.184547 3.146808 34 H 3.245661 4.995449 1.870688 8.083820 4.361166 35 H 5.084543 6.084251 3.317759 10.924785 6.118691 36 H 6.862829 8.894428 3.349041 7.722188 8.172634 37 H 6.827133 9.044470 4.066050 5.637504 8.043382 38 H 7.998393 10.238914 5.828093 3.490270 9.046064 39 H 6.583263 8.611319 4.881046 3.490887 7.425859 40 H 5.112883 7.166142 2.511529 5.648129 6.184346 41 H 4.070506 4.330609 4.901800 10.585481 4.386836 42 H 6.984919 5.956885 8.262009 14.806540 6.898230 43 H 6.625585 5.913565 7.425715 14.613676 6.835795 44 H 3.262949 3.967113 4.052265 10.891587 4.125075 45 H 2.528181 4.201303 2.746048 9.134560 3.763261 46 H 5.591811 6.854559 2.958833 9.579608 6.576964 47 H 6.618225 7.837106 3.472625 10.541186 7.685541 48 H 6.028582 6.809859 4.157305 11.270453 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325129 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811376 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953198 2.505705 1.501892 2.481009 17 C 7.163192 4.732712 4.781187 3.914677 4.691746 18 C 6.620818 4.331973 4.226439 3.661898 4.345060 19 C 10.283921 8.883715 8.850378 8.888765 9.227569 20 C 7.323149 5.299766 5.225425 4.916014 5.463381 21 C 8.297323 6.323716 6.461982 6.129589 6.763481 22 C 9.169054 7.399778 7.522658 7.323800 7.871665 23 C 9.172306 7.598243 7.554881 7.514458 7.902496 24 C 8.301148 6.773153 6.532748 6.569446 6.830701 25 C 7.334493 5.583012 5.284145 5.209676 5.523128 26 C 3.186987 2.502848 1.520204 2.534761 3.001300 27 C 3.558672 3.558899 2.529422 3.631763 3.688046 28 C 4.185988 4.691689 3.804271 4.784154 4.697494 29 C 4.493382 5.048925 4.347065 5.135736 5.137930 30 C 4.198650 4.366756 3.844404 4.425712 4.665960 31 C 3.550109 3.092094 2.557061 3.118745 3.624876 32 H 3.131345 4.454289 5.157421 6.596352 7.553057 33 H 1.080664 2.847370 3.527433 4.801006 5.821613 34 H 4.367835 2.664205 1.921353 2.471337 3.047988 35 H 4.861885 2.744815 2.170122 1.093028 2.158158 36 H 8.081414 5.685960 5.839996 4.953252 5.697582 37 H 8.536368 6.468947 6.753590 6.299213 7.052292 38 H 10.000340 8.254390 8.482545 8.257734 8.857436 39 H 8.558242 7.242824 6.880244 7.044922 7.164105 40 H 6.801236 5.117878 4.578741 4.582140 4.735625 41 H 3.866221 3.802878 2.723067 3.875149 3.838117 42 H 5.317322 6.094081 5.431388 6.189476 6.109226 43 H 4.861317 5.049465 4.694528 5.099568 5.379330 44 H 2.727160 1.090495 2.193534 2.810511 4.225315 45 H 3.309753 1.091108 2.181671 2.753607 4.188533 46 H 5.989642 4.211117 2.772593 2.166578 1.092407 47 H 6.772779 4.711350 3.507551 2.172200 1.092936 48 H 5.768925 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716916 3.032125 2.500736 3.716767 1.403224 22 C 5.971893 4.410129 3.771753 2.451243 2.424125 23 C 6.314474 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760037 2.451131 2.424764 25 C 4.148632 3.760452 2.481929 3.717060 1.403020 26 C 3.850540 6.217351 5.715420 10.201494 6.704823 27 C 4.868683 7.214055 6.515481 10.418054 7.307863 28 C 6.128997 8.515352 7.874788 11.750001 8.692424 29 C 6.577152 8.977100 8.523774 12.808450 9.494579 30 C 5.864869 8.202114 7.933820 12.641159 9.044730 31 C 4.514116 6.830393 6.574637 11.406107 7.713064 32 H 6.760680 7.930249 7.035212 8.807429 7.110761 33 H 5.676591 7.563489 7.156863 11.195665 8.010051 34 H 2.411574 4.130467 3.107319 7.020440 3.705661 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611674 2.942314 37 H 4.824476 2.746858 2.727994 4.584370 2.163250 38 H 6.862318 5.077537 4.648186 2.673236 3.408985 39 H 6.175241 5.882386 4.631241 2.673440 3.409786 40 H 3.767088 4.026932 2.681444 4.593204 2.153046 41 H 4.889043 7.109843 6.235672 9.645632 6.838940 42 H 7.644930 10.048615 9.603723 13.823508 10.567167 43 H 6.510233 8.766097 8.639195 13.541786 9.826113 44 H 3.358541 5.079309 4.952744 9.799772 6.063224 45 H 2.559668 3.873063 3.486732 8.044821 4.416082 46 H 2.756278 4.797538 4.168466 8.517339 5.049763 47 H 2.702841 4.532555 4.420772 9.432615 5.596549 48 H 3.435153 5.726777 5.396696 10.188789 6.502496 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967768 8.999362 8.948746 7.848940 6.649152 27 C 8.626425 9.519912 9.267742 8.056516 6.988382 28 C 10.012721 10.904186 10.626538 9.394494 8.353487 29 C 10.779947 11.772554 11.621583 10.443285 9.318871 30 C 10.267478 11.363478 11.376515 10.290883 9.073303 31 C 8.911980 10.034656 10.110560 9.076324 7.823779 32 H 7.870882 8.303518 8.027267 7.276841 6.788461 33 H 9.013826 9.972202 10.032669 9.142541 8.093446 34 H 5.029124 5.919994 5.767524 4.660857 3.470298 35 H 6.798030 8.064153 8.383623 7.524473 6.151315 36 H 2.940059 4.261566 5.278896 5.290534 4.290622 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413705 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173528 8.950677 8.566807 7.304535 6.340139 42 H 11.858495 12.838631 12.658134 11.460013 10.359168 43 H 11.003520 12.152403 12.248221 11.207611 9.956452 44 H 7.008780 8.164232 8.485000 7.726899 6.498073 45 H 5.334799 6.432251 6.740316 6.042826 4.862273 46 H 6.414291 7.393190 7.255128 6.088681 4.861384 47 H 6.810859 7.960167 8.092016 7.109749 5.797937 48 H 7.817834 8.910153 8.888504 7.764014 6.487898 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505321 5.409713 6.183893 6.968716 7.043659 33 H 3.030654 3.512062 3.879351 3.860338 3.416331 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062527 4.102169 36 H 7.271778 8.289730 9.586772 10.019104 9.199825 37 H 8.272287 9.073011 10.446429 11.099603 10.462171 38 H 9.974985 10.538965 11.924242 12.763909 12.310543 39 H 8.074723 8.095878 9.377876 10.519121 10.509560 40 H 5.839938 6.066681 7.409598 8.421494 8.264731 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978429 4.908929 4.961401 4.031809 45 H 3.453184 4.464927 5.683819 6.108722 5.414066 46 H 3.329983 3.685393 4.785845 5.490951 5.257435 47 H 4.009112 4.748890 5.679452 6.002243 5.433259 48 H 2.665062 3.207687 3.966852 4.283286 3.885555 31 32 33 34 35 31 C 0.000000 32 H 6.361005 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989113 4.939222 0.000000 35 H 2.822377 7.099864 4.712158 3.477652 0.000000 36 H 7.829599 8.735626 8.487396 5.170402 5.219458 37 H 9.082745 8.330992 9.187342 5.557971 6.815590 38 H 10.966911 9.052537 10.808187 6.942238 8.936794 39 H 9.373904 7.330006 9.424386 4.961386 8.060583 40 H 7.073544 6.440716 7.518488 2.702717 5.604245 41 H 3.371261 5.056075 4.098338 3.176402 4.531535 42 H 3.392062 7.725371 4.622340 6.934254 6.071688 43 H 2.137792 7.847887 3.938393 6.552724 4.573022 44 H 2.798017 5.163449 2.683097 3.642085 2.564057 45 H 4.096693 4.614385 3.792529 2.553043 3.056114 46 H 4.259932 7.311395 6.160067 2.614722 3.063811 47 H 4.433114 8.530621 6.745529 3.861265 2.517166 48 H 3.079325 7.764581 5.621794 3.716574 2.482325 36 37 38 39 40 36 H 0.000000 37 H 2.324831 0.000000 38 H 4.726915 2.462429 0.000000 39 H 6.304297 4.963999 4.308053 0.000000 40 H 4.757462 4.302352 4.962821 2.477659 0.000000 41 H 8.185043 8.731409 9.990739 7.242099 5.376597 42 H 11.087238 12.184124 13.834476 11.493595 9.442155 43 H 9.715366 11.115035 13.068781 11.478040 9.187930 44 H 5.965143 7.011317 8.965137 8.253629 6.074871 45 H 4.771757 5.428821 7.244257 6.627670 4.575740 46 H 5.813790 6.860502 8.424267 6.308088 3.967250 47 H 5.432604 7.011634 8.900184 7.514978 5.116681 48 H 6.732031 8.111479 9.907131 8.017546 5.634219 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510633 0.000000 45 H 4.539421 7.164356 6.068057 1.773115 0.000000 46 H 3.523762 6.454819 6.092442 4.758597 4.400916 47 H 4.916918 6.925441 6.014079 4.910575 4.845284 48 H 3.563209 5.188124 4.585721 4.419879 4.745973 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432469402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888383219 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000011 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2390 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2948 892. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000063 -0.000003065 -0.000001919 2 9 -0.000000474 -0.000001652 -0.000000896 3 9 0.000002087 0.000002599 0.000001294 4 8 0.000000621 0.000000627 0.000000318 5 7 -0.000002055 0.000000770 0.000000668 6 7 -0.000002153 0.000001401 0.000001421 7 7 -0.000003018 0.000002090 0.000001911 8 7 0.000000513 -0.000000829 -0.000000667 9 7 0.000000129 0.000002062 0.000001249 10 6 -0.000002709 0.000002335 0.000001844 11 6 -0.000002258 0.000001277 0.000001044 12 6 -0.000001568 -0.000000423 0.000000027 13 6 0.000000223 -0.000000204 -0.000000135 14 6 0.000000736 -0.000001387 -0.000000905 15 6 0.000002345 -0.000001140 -0.000001124 16 6 0.000000249 -0.000001508 -0.000001198 17 6 -0.000000437 -0.000002483 -0.000001499 18 6 -0.000000043 -0.000001427 -0.000000818 19 6 0.000000180 0.000001433 0.000000964 20 6 0.000000051 -0.000000686 -0.000000347 21 6 -0.000000678 -0.000000986 -0.000000496 22 6 -0.000000637 -0.000000322 -0.000000113 23 6 0.000000026 0.000000786 0.000000454 24 6 0.000000822 0.000001131 0.000000555 25 6 0.000000820 0.000000395 0.000000139 26 6 0.000000441 0.000000181 0.000000015 27 6 0.000001183 0.000001255 0.000000560 28 6 0.000001517 0.000001494 0.000000754 29 6 0.000001095 0.000000833 0.000000317 30 6 0.000000449 -0.000000261 -0.000000277 31 6 0.000000123 -0.000000614 -0.000000307 32 1 -0.000003053 0.000003078 0.000002458 33 1 -0.000002310 0.000000634 0.000000843 34 1 0.000000536 0.000000461 0.000000216 35 1 0.000000357 -0.000001995 -0.000001343 36 1 -0.000000661 -0.000003144 -0.000001855 37 1 -0.000001288 -0.000001814 -0.000000961 38 1 -0.000001214 -0.000000601 -0.000000193 39 1 0.000001386 0.000001951 0.000001011 40 1 0.000001327 0.000000718 0.000000202 41 1 0.000001448 0.000001830 0.000000904 42 1 0.000001355 0.000001085 0.000000453 43 1 0.000000137 -0.000000871 -0.000000582 44 1 -0.000001837 -0.000000982 -0.000000403 45 1 -0.000001740 -0.000000612 -0.000000064 46 1 0.000002707 -0.000000455 -0.000000745 47 1 0.000002732 -0.000001962 -0.000001703 48 1 0.000002602 -0.000001001 -0.000001072 ------------------------------------------------------------------- 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 0.000000192 RMS 0.000000046 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= -2.05D-11 DEPred=-1.01D-11 R= 2.03D+00 Trust test= 2.03D+00 RLast= 6.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-3.73479748D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278070D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89459 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82475 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00001 0.00001 2.59041 D16 0.54157 0.00000 0.00000 0.00001 0.00001 0.54158 D17 1.48099 -0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94594 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10195 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06660 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09438 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11688 -0.00000 0.00000 0.00000 0.00000 3.11688 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14163 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33834 -0.00000 0.00000 -0.00001 -0.00001 2.33833 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80525 D65 -1.81009 -0.00000 0.00000 -0.00001 -0.00001 -1.81010 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27575 -0.00000 0.00000 -0.00001 -0.00001 0.27574 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86784 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85480 -0.00000 0.00000 -0.00003 -0.00003 2.85477 D74 -0.28465 -0.00000 0.00000 -0.00003 -0.00003 -0.28468 D75 -0.29982 -0.00000 0.00000 -0.00003 -0.00003 -0.29985 D76 2.84392 -0.00000 0.00000 -0.00003 -0.00003 2.84389 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02811 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 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=-1.041557D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995282 7.984993 6.707000 2 9 0 -2.013256 10.796953 2.824107 3 9 0 2.465006 9.474911 0.055339 4 8 0 1.049351 8.394185 4.508636 5 7 0 1.082628 11.161261 5.094712 6 7 0 2.109827 10.877154 5.921977 7 7 0 2.698287 12.493230 4.451691 8 7 0 -0.529508 7.361454 6.476907 9 7 0 3.814719 4.262528 11.911968 10 6 0 3.050878 11.702731 5.498305 11 6 0 1.451401 12.117211 4.223885 12 6 0 -0.144338 10.404385 5.144985 13 6 0 -0.083826 9.167762 4.205479 14 6 0 -1.387558 8.322384 4.373126 15 6 0 -1.376791 7.100105 3.447924 16 6 0 -1.519749 7.874608 5.800607 17 6 0 -2.201345 7.297037 8.062450 18 6 0 -0.888212 7.035641 7.764945 19 6 0 3.015736 4.734956 11.210632 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089911 6.416694 10.052586 22 6 0 0.857141 5.851894 10.892021 23 6 0 2.034202 5.314798 10.349164 24 6 0 2.251416 5.349802 8.964341 25 6 0 1.294770 5.913919 8.134131 26 6 0 0.063575 9.644275 2.769433 27 6 0 1.204423 9.322827 2.034225 28 6 0 1.351659 9.799484 0.739532 29 6 0 0.395583 10.598719 0.128778 30 6 0 -0.747996 10.925730 0.851695 31 6 0 -0.893003 10.448033 2.145214 32 1 0 4.024823 11.739414 5.967470 33 1 0 0.788530 12.504027 3.463089 34 1 0 0.848974 7.941035 5.352921 35 1 0 -2.242247 8.957264 4.125856 36 1 0 -2.739489 7.104877 8.980150 37 1 0 -0.985585 6.851392 10.484967 38 1 0 0.697385 5.831410 11.965105 39 1 0 3.163166 4.933125 8.548626 40 1 0 1.454055 5.936106 7.061425 41 1 0 1.973107 8.705234 2.482056 42 1 0 0.544974 10.954413 -0.884949 43 1 0 -1.528244 11.547345 0.425290 44 1 0 -0.975345 11.056834 4.874950 45 1 0 -0.275455 10.079374 6.178278 46 1 0 -0.498775 6.482914 3.651684 47 1 0 -2.274102 6.495434 3.601927 48 1 0 -1.346555 7.413053 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893706 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621613 4.241520 4.796238 0.000000 5 N 5.414564 3.856535 5.490904 2.828657 0.000000 6 N 5.919713 5.157814 6.042341 3.047503 1.349156 7 N 7.604430 5.265455 5.337844 4.418642 2.190427 8 N 2.553779 5.229446 7.393939 2.726430 4.352927 9 N 9.344760 12.619557 13.021916 8.917801 10.076300 10 C 7.199901 5.798036 5.910356 3.991495 2.080886 11 C 6.558512 3.963118 5.038444 3.755482 1.344683 12 C 4.052312 3.005568 5.794575 2.422961 1.442510 13 C 4.016606 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900326 2.441730 3.831674 15 C 3.744879 3.802752 5.648782 2.947188 5.025300 16 C 1.735204 4.200381 7.172680 2.922229 4.251205 17 C 1.714895 6.302779 9.520073 4.939671 5.875728 18 C 2.541705 6.310711 8.753978 4.025337 5.294818 19 C 8.183995 11.505319 12.133055 7.885010 9.079580 20 C 3.979910 7.584071 9.423501 4.682785 5.989991 21 C 4.700392 8.668150 10.762213 5.995313 6.961773 22 C 6.075004 9.888581 11.538854 6.873704 7.864415 23 C 6.759512 10.151966 11.111029 6.675652 7.918073 24 C 6.290284 9.249938 9.820003 5.528702 7.079064 25 C 4.972987 7.936209 8.906008 4.399564 6.067756 26 C 5.254927 2.375896 3.627928 2.357818 2.957472 27 C 6.423562 3.626350 2.351210 2.647476 3.572290 28 C 7.602562 4.082040 1.346480 4.033906 4.571040 29 C 7.848729 3.620304 2.356024 4.946771 5.044699 30 C 6.926963 2.346885 3.614200 4.797123 4.627078 31 C 5.594286 1.355584 4.073177 3.684670 3.620960 32 H 7.995278 6.872216 6.520299 4.708735 3.122896 33 H 6.727694 3.342515 4.857868 4.248764 2.133473 34 H 4.076000 4.769018 5.747061 0.978935 3.239000 35 H 2.859139 2.265269 6.244622 3.361279 4.105007 36 H 2.450968 7.214964 10.599815 6.001005 6.794075 37 H 4.426846 8.678268 11.294536 6.499054 7.204673 38 H 6.776531 10.749978 12.579432 7.892441 8.703908 39 H 7.115614 9.692777 9.656664 5.724393 7.419423 40 H 4.911228 7.321539 7.913936 3.566885 5.595369 41 H 6.561539 4.514795 2.592937 2.248800 3.694725 42 H 8.887551 4.508484 2.599922 5.991654 6.007346 43 H 7.369018 2.559814 4.514188 5.767159 5.363694 44 H 4.107647 2.313169 6.129204 3.365008 2.072306 45 H 3.473246 3.845170 6.735420 2.717108 2.046701 46 H 4.221818 4.646447 5.538027 2.604615 5.144910 47 H 3.518575 4.379053 6.626817 3.933537 5.938517 48 H 4.646177 3.474806 4.927619 3.338423 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431048 6.391813 0.000000 9 N 9.085148 11.164524 7.616793 0.000000 10 C 1.321610 1.358165 5.711699 9.852672 0.000000 11 C 2.203357 1.322123 5.622929 11.242239 2.086688 12 C 2.430738 3.595058 3.343920 9.959347 3.466979 13 C 3.268104 4.342754 2.936113 9.932267 4.233656 14 C 4.599728 5.839200 2.466886 10.018994 5.691440 15 C 5.704695 6.833711 3.156094 10.326841 6.707644 16 C 4.712095 6.398677 1.304333 8.879887 5.969635 17 C 5.998756 8.002774 2.305024 7.760158 7.319210 18 C 5.209798 7.322971 1.376178 6.856056 6.514278 19 C 8.155804 10.294410 6.471120 1.163372 9.010094 20 C 5.577826 7.807469 2.454856 5.389419 6.800964 21 C 6.465020 8.721718 3.724419 4.831549 7.651681 22 C 7.178008 9.432657 4.867731 3.509080 8.254511 23 C 7.109536 9.314026 5.075016 2.592271 8.085181 24 C 6.310915 8.461221 4.238822 3.509214 7.280951 25 C 5.494692 7.669260 2.858276 4.832110 6.598624 26 C 3.955461 4.229449 4.394130 11.252565 4.539600 27 C 4.283725 4.257607 5.156638 11.401319 4.590555 28 C 5.347329 4.780146 6.511547 12.710148 5.399594 29 C 6.047919 5.251590 7.185709 13.808743 6.091081 30 C 5.820419 5.224356 6.662942 13.694753 6.051955 31 C 4.844077 4.732867 5.331291 12.482492 5.326508 32 H 2.100660 2.150703 6.337822 9.554320 1.081679 33 H 3.230893 2.150493 6.104619 12.184567 3.146808 34 H 3.245669 4.995463 1.870687 8.083820 4.361178 35 H 5.084544 6.084250 3.317759 10.924785 6.118691 36 H 6.862825 8.894419 3.349041 7.722186 8.172629 37 H 6.827093 9.044427 4.066044 5.637505 8.043339 38 H 7.998370 10.238889 5.828089 3.490270 9.046040 39 H 6.583334 8.611398 4.881049 3.490887 7.425943 40 H 5.112957 7.166219 2.511533 5.648129 6.184428 41 H 4.070502 4.330618 4.901802 10.585481 4.386837 42 H 6.984911 5.956882 8.262009 14.806540 6.898223 43 H 6.625578 5.913558 7.425713 14.613677 6.835787 44 H 3.262949 3.967109 4.052267 10.891599 4.125073 45 H 2.528184 4.201303 2.746054 9.134573 3.763262 46 H 5.591814 6.854568 2.958827 9.579594 6.576970 47 H 6.618227 7.837110 3.472622 10.541175 7.685545 48 H 6.028580 6.809862 4.157302 11.270442 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325134 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811380 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953196 2.505703 1.501892 2.481009 17 C 7.163185 4.732705 4.781184 3.914677 4.691750 18 C 6.620819 4.331971 4.226437 3.661897 4.345058 19 C 10.283942 8.883725 8.850379 8.888764 9.227559 20 C 7.323157 5.299769 5.225424 4.916013 5.463377 21 C 8.297306 6.323701 6.461971 6.129584 6.763480 22 C 9.169045 7.399768 7.522649 7.323796 7.871662 23 C 9.172323 7.598251 7.554881 7.514456 7.902487 24 C 8.301191 6.773178 6.532759 6.569447 6.830688 25 C 7.334534 5.583038 5.284158 5.209678 5.523116 26 C 3.186990 2.502847 1.520204 2.534761 3.001301 27 C 3.558678 3.558897 2.529422 3.631764 3.688049 28 C 4.185991 4.691687 3.804271 4.784155 4.697496 29 C 4.493381 5.048922 4.347064 5.135736 5.137932 30 C 4.198647 4.366754 3.844404 4.425711 4.665961 31 C 3.550107 3.092092 2.557060 3.118744 3.624876 32 H 3.131345 4.454289 5.157423 6.596355 7.553061 33 H 1.080664 2.847369 3.527438 4.801007 5.821617 34 H 4.367847 2.664208 1.921353 2.471336 3.047984 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081405 5.685952 5.839993 4.953252 5.697586 37 H 8.536327 6.468915 6.753569 6.299206 7.052295 38 H 10.000316 8.254371 8.482531 8.257729 8.857436 39 H 8.558306 7.242861 6.880264 7.044924 7.164088 40 H 6.801301 5.117921 4.578766 4.582143 4.735606 41 H 3.866229 3.802878 2.723067 3.875150 3.838119 42 H 5.317321 6.094078 5.431388 6.189476 6.109228 43 H 4.861312 5.049463 4.694528 5.099566 5.379331 44 H 2.727156 1.090495 2.193534 2.810509 4.225313 45 H 3.309753 1.091109 2.181672 2.753609 4.188534 46 H 5.989649 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768927 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716914 3.032128 2.500736 3.716767 1.403224 22 C 5.971891 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451130 2.424764 25 C 4.148632 3.760449 2.481928 3.717060 1.403020 26 C 3.850539 6.217348 5.715418 10.201495 6.704822 27 C 4.868683 7.214054 6.515481 10.418054 7.307862 28 C 6.128997 8.515351 7.874787 11.750001 8.692424 29 C 6.577151 8.977098 8.523773 12.808451 9.494578 30 C 5.864867 8.202110 7.933818 12.641160 9.044729 31 C 4.514114 6.830389 6.574635 11.406108 7.713062 32 H 6.760684 7.930248 7.035220 8.807465 7.110777 33 H 5.676589 7.563479 7.156862 11.195683 8.010056 34 H 2.411573 4.130463 3.107316 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824472 2.746864 2.727993 4.584371 2.163250 38 H 6.862316 5.077540 4.648186 2.673236 3.408985 39 H 6.175242 5.882382 4.631241 2.673440 3.409785 40 H 3.767089 4.026926 2.681442 4.593204 2.153046 41 H 4.889045 7.109843 6.235672 9.645632 6.838940 42 H 7.644929 10.048613 9.603721 13.823509 10.567167 43 H 6.510230 8.766093 8.639192 13.541787 9.826111 44 H 3.358538 5.079302 4.952742 9.799782 6.063228 45 H 2.559667 3.873055 3.486731 8.044832 4.416087 46 H 2.756277 4.797540 4.168462 8.517325 5.049756 47 H 2.702843 4.532563 4.420773 9.432606 5.596546 48 H 3.435154 5.726781 5.396694 10.188778 6.502492 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967757 8.999352 8.948746 7.848951 6.649163 27 C 8.626414 9.519902 9.267742 8.056527 6.988395 28 C 10.012710 10.904176 10.626537 9.394505 8.353499 29 C 10.779935 11.772544 11.621583 10.443296 9.318882 30 C 10.267466 11.363469 11.376515 10.290892 9.073313 31 C 8.911969 10.034647 10.110560 9.076334 7.823789 32 H 7.870868 8.303512 8.027298 7.276905 6.788520 33 H 9.013809 9.972192 10.032683 9.142579 8.093481 34 H 5.029112 5.919984 5.767524 4.660868 3.470311 35 H 6.798027 8.064151 8.383623 7.524476 6.151317 36 H 2.940065 4.261569 5.278893 5.290527 4.290615 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173517 8.950667 8.566807 7.304547 6.340152 42 H 11.858484 12.838621 12.658134 11.460023 10.359178 43 H 11.003509 12.152394 12.248222 11.207621 9.956461 44 H 7.008766 8.164224 8.485008 7.726922 6.498096 45 H 5.334783 6.432242 6.740326 6.042854 4.862302 46 H 6.414288 7.393184 7.255116 6.088663 4.861367 47 H 6.810866 7.960170 8.092008 7.109731 5.797920 48 H 7.817831 8.910149 8.888494 7.764001 6.487886 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505319 5.409710 6.183888 6.968708 7.043652 33 H 3.030660 3.512072 3.879360 3.860342 3.416331 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762007 4.048221 5.009260 5.062525 4.102166 36 H 7.271775 8.289729 9.586771 10.019102 9.199822 37 H 8.272266 9.072990 10.446408 11.099582 10.462150 38 H 9.974971 10.538949 11.924226 12.763893 12.310528 39 H 8.074742 8.095899 9.377897 10.519140 10.509578 40 H 5.839961 6.066706 7.409622 8.421515 8.264751 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961397 4.031805 45 H 3.453183 4.464927 5.683819 6.108720 5.414064 46 H 3.329986 3.685399 4.785851 5.490956 5.257438 47 H 4.009112 4.748891 5.679453 6.002243 5.433257 48 H 2.665061 3.207687 3.966853 4.283287 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361000 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989125 4.939232 0.000000 35 H 2.822374 7.099864 4.712155 3.477652 0.000000 36 H 7.829595 8.735622 8.487385 5.170398 5.219459 37 H 9.082724 8.330950 9.187302 5.557951 6.815584 38 H 10.966896 9.052513 10.808163 6.942224 8.936791 39 H 9.373921 7.330102 9.424443 4.961404 8.060588 40 H 7.073563 6.440805 7.518545 2.702748 5.604249 41 H 3.371261 5.056075 4.098350 3.176404 4.531535 42 H 3.392062 7.725363 4.622344 6.934255 6.071686 43 H 2.137792 7.847879 3.938389 6.552723 4.573019 44 H 2.798013 5.163448 2.683090 3.642087 2.564055 45 H 4.096692 4.614387 3.792526 2.553047 3.056115 46 H 4.259934 7.311402 6.160075 2.614718 3.063811 47 H 4.433112 8.530626 6.745530 3.861262 2.517165 48 H 3.079325 7.764582 5.621798 3.716569 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726921 2.462430 0.000000 39 H 6.304289 4.964000 4.308053 0.000000 40 H 4.757452 4.302352 4.962821 2.477660 0.000000 41 H 8.185043 8.731390 9.990723 7.242121 5.376625 42 H 11.087236 12.184103 13.834460 11.493615 9.442176 43 H 9.715362 11.115014 13.068767 11.478058 9.187948 44 H 5.965135 7.011286 8.965120 8.253664 6.074908 45 H 4.771748 5.428786 7.244238 6.627710 4.575786 46 H 5.813792 6.860503 8.424264 6.308066 3.967225 47 H 5.432613 7.011649 8.900192 7.514953 5.116652 48 H 6.732036 8.111480 9.907128 8.017530 5.634203 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958045 4.510628 0.000000 45 H 4.539422 7.164354 6.068054 1.773115 0.000000 46 H 3.523768 6.454824 6.092445 4.758596 4.400917 47 H 4.916921 6.925441 6.014077 4.910572 4.845286 48 H 3.563209 5.188125 4.585722 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8430711833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7886625632 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000011 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2088 302. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3335 928. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000343 -0.000002977 -0.000001837 2 9 -0.000000550 -0.000001605 -0.000000998 3 9 0.000002131 0.000002575 0.000001280 4 8 0.000000632 0.000000863 0.000000416 5 7 -0.000002087 0.000000633 0.000000853 6 7 -0.000002311 0.000001471 0.000001224 7 7 -0.000002719 0.000002194 0.000001784 8 7 0.000000380 -0.000000935 -0.000000607 9 7 0.000000131 0.000002062 0.000001265 10 6 -0.000002754 0.000002317 0.000001968 11 6 -0.000002475 0.000001027 0.000001169 12 6 -0.000001329 -0.000000329 -0.000000012 13 6 0.000000036 -0.000000162 -0.000000135 14 6 0.000000780 -0.000001245 -0.000001001 15 6 0.000002259 -0.000001207 -0.000001130 16 6 0.000000459 -0.000001738 -0.000001011 17 6 -0.000000274 -0.000002585 -0.000001601 18 6 0.000000082 -0.000001329 -0.000000876 19 6 0.000000283 0.000001379 0.000001040 20 6 0.000000020 -0.000000602 -0.000000485 21 6 -0.000000697 -0.000001040 -0.000000592 22 6 -0.000000801 -0.000000273 -0.000000048 23 6 0.000000093 0.000000764 0.000000415 24 6 0.000000817 0.000001152 0.000000472 25 6 0.000000713 0.000000498 0.000000149 26 6 0.000000559 0.000000127 0.000000007 27 6 0.000001158 0.000001204 0.000000607 28 6 0.000001411 0.000001584 0.000000711 29 6 0.000001129 0.000000789 0.000000335 30 6 0.000000431 -0.000000273 -0.000000209 31 6 0.000000162 -0.000000531 -0.000000462 32 1 -0.000002991 0.000003070 0.000002446 33 1 -0.000002321 0.000000699 0.000000792 34 1 0.000000575 0.000000450 0.000000174 35 1 0.000000348 -0.000002022 -0.000001318 36 1 -0.000000718 -0.000003103 -0.000001876 37 1 -0.000001279 -0.000001877 -0.000000942 38 1 -0.000001212 -0.000000641 -0.000000161 39 1 0.000001428 0.000001985 0.000001029 40 1 0.000001362 0.000000735 0.000000277 41 1 0.000001460 0.000001814 0.000000919 42 1 0.000001354 0.000001081 0.000000466 43 1 0.000000144 -0.000000873 -0.000000570 44 1 -0.000001853 -0.000001083 -0.000000292 45 1 -0.000001688 -0.000000633 -0.000000143 46 1 0.000002729 -0.000000452 -0.000000737 47 1 0.000002739 -0.000001958 -0.000001694 48 1 0.000002599 -0.000000997 -0.000001061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 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 0.000000202 RMS 0.000000047 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= 1.18D-11 DEPred=-1.04D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-3.97859958D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278081D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 -0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89459 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82475 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00001 0.00001 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00001 -0.00001 2.59040 D16 0.54158 -0.00000 0.00000 -0.00001 -0.00001 0.54157 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94594 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10195 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06660 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09438 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11688 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33833 0.00000 0.00000 0.00001 0.00001 2.33834 D64 -0.80525 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81010 0.00000 0.00000 0.00001 0.00001 -1.81009 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27574 0.00000 0.00000 0.00001 0.00001 0.27575 D68 -2.86784 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00003 0.00003 2.85480 D74 -0.28468 0.00000 0.00000 0.00003 0.00003 -0.28465 D75 -0.29985 0.00000 0.00000 0.00003 0.00003 -0.29982 D76 2.84389 0.00000 0.00000 0.00003 0.00003 2.84392 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02811 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 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 0.000022 0.000004 NO Predicted change in Energy=-1.121927D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995288 7.984985 6.706999 2 9 0 -2.013255 10.796963 2.824110 3 9 0 2.464995 9.474901 0.055333 4 8 0 1.049348 8.394184 4.508632 5 7 0 1.082637 11.161254 5.094713 6 7 0 2.109834 10.877141 5.921979 7 7 0 2.698307 12.493206 4.451686 8 7 0 -0.529510 7.361458 6.476908 9 7 0 3.814726 4.262551 11.911975 10 6 0 3.050892 11.702709 5.498304 11 6 0 1.451418 12.117197 4.223882 12 6 0 -0.144334 10.404385 5.144987 13 6 0 -0.083829 9.167763 4.205478 14 6 0 -1.387562 8.322388 4.373127 15 6 0 -1.376802 7.100111 3.447923 16 6 0 -1.519751 7.874609 5.800607 17 6 0 -2.201350 7.297027 8.062447 18 6 0 -0.888215 7.035639 7.764944 19 6 0 3.015741 4.734974 11.210637 20 6 0 0.111598 6.450097 8.664309 21 6 0 -0.089930 6.416662 10.052583 22 6 0 0.857124 5.851867 10.892020 23 6 0 2.034205 5.314811 10.349168 24 6 0 2.251437 5.349848 8.964348 25 6 0 1.294788 5.913959 8.134136 26 6 0 0.063571 9.644276 2.769432 27 6 0 1.204416 9.322823 2.034222 28 6 0 1.351651 9.799479 0.739528 29 6 0 0.395578 10.598719 0.128776 30 6 0 -0.747999 10.925735 0.851696 31 6 0 -0.893005 10.448039 2.145215 32 1 0 4.024837 11.739385 5.967469 33 1 0 0.788551 12.504016 3.463085 34 1 0 0.848973 7.941035 5.352918 35 1 0 -2.242250 8.957272 4.125861 36 1 0 -2.739496 7.104865 8.980145 37 1 0 -0.985619 6.851329 10.484961 38 1 0 0.697354 5.831358 11.965101 39 1 0 3.163202 4.933201 8.548636 40 1 0 1.454088 5.936170 7.061433 41 1 0 1.973099 8.705227 2.482051 42 1 0 0.544968 10.954412 -0.884951 43 1 0 -1.528245 11.547353 0.425293 44 1 0 -0.975338 11.056838 4.874956 45 1 0 -0.275449 10.079371 6.178279 46 1 0 -0.498786 6.482919 3.651679 47 1 0 -2.274113 6.495442 3.601929 48 1 0 -1.346570 7.413061 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893714 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621616 4.241521 4.796236 0.000000 5 N 5.414574 3.856539 5.490907 2.828653 0.000000 6 N 5.919721 5.157818 6.042347 3.047501 1.349156 7 N 7.604440 5.265459 5.337839 4.418630 2.190427 8 N 2.553779 5.229448 7.393939 2.726431 4.352922 9 N 9.344762 12.619556 13.021917 8.917802 10.076282 10 C 7.199910 5.798040 5.910359 3.991487 2.080886 11 C 6.558524 3.963122 5.038439 3.755472 1.344683 12 C 4.052322 3.005570 5.794576 2.422959 1.442509 13 C 4.016610 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900325 2.441730 3.831674 15 C 3.744873 3.802753 5.648779 2.947190 5.025300 16 C 1.735205 4.200385 7.172679 2.922230 4.251205 17 C 1.714895 6.302785 9.520073 4.939675 5.875735 18 C 2.541705 6.310715 8.753978 4.025340 5.294817 19 C 8.183997 11.505318 12.133056 7.885010 9.079564 20 C 3.979910 7.584073 9.423501 4.682787 5.989985 21 C 4.700391 8.668162 10.762225 5.995326 6.961791 22 C 6.075004 9.888590 11.538865 6.873715 7.864426 23 C 6.759514 10.151966 11.111029 6.675653 7.918060 24 C 6.290286 9.249929 9.819991 5.528690 7.079026 25 C 4.972990 7.936200 8.905996 4.399550 6.067719 26 C 5.254931 2.375896 3.627928 2.357817 2.957473 27 C 6.423563 3.626350 2.351210 2.647475 3.572291 28 C 7.602564 4.082040 1.346480 4.033905 4.571043 29 C 7.848731 3.620304 2.356024 4.946770 5.044703 30 C 6.926968 2.346885 3.614200 4.797122 4.627082 31 C 5.594292 1.355584 4.073177 3.684670 3.620964 32 H 7.995285 6.872221 6.520303 4.708728 3.122896 33 H 6.727708 3.342519 4.857858 4.248753 2.133473 34 H 4.076003 4.769019 5.747059 0.978935 3.238993 35 H 2.859139 2.265273 6.244622 3.361279 4.105008 36 H 2.450966 7.214970 10.599815 6.001009 6.794084 37 H 4.426844 8.678290 11.294557 6.499077 7.204715 38 H 6.776530 10.749993 12.579449 7.892459 8.703934 39 H 7.115618 9.692761 9.656642 5.724371 7.419365 40 H 4.911233 7.321522 7.913911 3.566853 5.595307 41 H 6.561539 4.514795 2.592937 2.248799 3.694726 42 H 8.887554 4.508484 2.599922 5.991653 6.007351 43 H 7.369024 2.559813 4.514188 5.767159 5.363698 44 H 4.107658 2.313174 6.129207 3.365007 2.072307 45 H 3.473258 3.845173 6.735420 2.717105 2.046700 46 H 4.221813 4.646447 5.538020 2.604616 5.144907 47 H 3.518563 4.379056 6.626814 3.933538 5.938516 48 H 4.646171 3.474806 4.927618 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431040 6.391805 0.000000 9 N 9.085125 11.164496 7.616795 0.000000 10 C 1.321610 1.358164 5.711690 9.852642 0.000000 11 C 2.203357 1.322123 5.622922 11.242217 2.086688 12 C 2.430738 3.595059 3.343917 9.959337 3.466979 13 C 3.268105 4.342750 2.936113 9.932266 4.233654 14 C 4.599726 5.839197 2.466887 10.018997 5.691438 15 C 5.704695 6.833705 3.156097 10.326852 6.707640 16 C 4.712093 6.398675 1.304333 8.879889 5.969633 17 C 5.998760 8.002781 2.305024 7.760160 7.319214 18 C 5.209795 7.322968 1.376178 6.856058 6.514274 19 C 8.155782 10.294384 6.471122 1.163372 9.010067 20 C 5.577816 7.807459 2.454857 5.389420 6.800953 21 C 6.465039 8.721737 3.724423 4.831549 7.651699 22 C 7.178019 9.432668 4.867734 3.509080 8.254522 23 C 7.109518 9.314004 5.075017 2.592271 8.085157 24 C 6.310867 8.461169 4.238821 3.509214 7.280895 25 C 5.494645 7.669211 2.858273 4.832111 6.598571 26 C 3.955465 4.229446 4.394130 11.252564 4.539601 27 C 4.283730 4.257602 5.156638 11.401319 4.590555 28 C 5.347335 4.780143 6.511547 12.710148 5.399597 29 C 6.047925 5.251590 7.185710 13.808742 6.091086 30 C 5.820424 5.224358 6.662943 13.694752 6.051960 31 C 4.844081 4.732869 5.331292 12.482491 5.326512 32 H 2.100660 2.150703 6.337812 9.554284 1.081679 33 H 3.230893 2.150493 6.104615 12.184548 3.146807 34 H 3.245662 4.995450 1.870689 8.083821 4.361167 35 H 5.084543 6.084251 3.317759 10.924785 6.118691 36 H 6.862831 8.894429 3.349041 7.722189 8.172636 37 H 6.827137 9.044474 4.066050 5.637504 8.043386 38 H 7.998397 10.238918 5.828093 3.490270 9.046069 39 H 6.583262 8.611318 4.881046 3.490888 7.425859 40 H 5.112881 7.166141 2.511528 5.648129 6.184345 41 H 4.070506 4.330610 4.901800 10.585482 4.386835 42 H 6.984918 5.956883 8.262009 14.806540 6.898229 43 H 6.625584 5.913563 7.425715 14.613676 6.835793 44 H 3.262949 3.967113 4.052264 10.891588 4.125075 45 H 2.528181 4.201303 2.746048 9.134560 3.763261 46 H 5.591812 6.854559 2.958833 9.579609 6.576964 47 H 6.618226 7.837106 3.472625 10.541187 7.685541 48 H 6.028582 6.809859 4.157305 11.270454 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325129 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811376 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953198 2.505705 1.501892 2.481009 17 C 7.163193 4.732712 4.781187 3.914677 4.691746 18 C 6.620818 4.331973 4.226439 3.661898 4.345060 19 C 10.283922 8.883716 8.850378 8.888766 9.227569 20 C 7.323150 5.299766 5.225425 4.916014 5.463381 21 C 8.297325 6.323717 6.461983 6.129589 6.763481 22 C 9.169056 7.399779 7.522658 7.323800 7.871665 23 C 9.172307 7.598243 7.554881 7.514458 7.902496 24 C 8.301148 6.773152 6.532747 6.569446 6.830701 25 C 7.334493 5.583011 5.284144 5.209676 5.523128 26 C 3.186986 2.502848 1.520204 2.534761 3.001300 27 C 3.558672 3.558899 2.529422 3.631762 3.688046 28 C 4.185987 4.691689 3.804271 4.784154 4.697494 29 C 4.493381 5.048925 4.347065 5.135736 5.137930 30 C 4.198649 4.366756 3.844404 4.425712 4.665960 31 C 3.550108 3.092094 2.557061 3.118745 3.624876 32 H 3.131345 4.454289 5.157421 6.596352 7.553058 33 H 1.080664 2.847370 3.527433 4.801006 5.821613 34 H 4.367836 2.664204 1.921353 2.471337 3.047988 35 H 4.861885 2.744815 2.170122 1.093028 2.158158 36 H 8.081415 5.685960 5.839996 4.953252 5.697582 37 H 8.536371 6.468949 6.753591 6.299213 7.052292 38 H 10.000343 8.254391 8.482546 8.257734 8.857436 39 H 8.558242 7.242823 6.880243 7.044922 7.164105 40 H 6.801235 5.117877 4.578739 4.582139 4.735625 41 H 3.866221 3.802879 2.723067 3.875148 3.838116 42 H 5.317321 6.094081 5.431388 6.189476 6.109226 43 H 4.861316 5.049465 4.694528 5.099568 5.379331 44 H 2.727160 1.090495 2.193534 2.810511 4.225314 45 H 3.309754 1.091108 2.181671 2.753608 4.188533 46 H 5.989642 4.211117 2.772593 2.166578 1.092407 47 H 6.772779 4.711350 3.507551 2.172200 1.092936 48 H 5.768925 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610088 5.692691 0.000000 20 C 3.590449 2.535598 1.466745 4.226048 0.000000 21 C 4.716916 3.032125 2.500736 3.716767 1.403224 22 C 5.971893 4.410129 3.771753 2.451243 2.424125 23 C 6.314474 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942899 3.760037 2.451131 2.424764 25 C 4.148631 3.760452 2.481929 3.717061 1.403020 26 C 3.850540 6.217351 5.715420 10.201495 6.704823 27 C 4.868683 7.214055 6.515481 10.418054 7.307863 28 C 6.128997 8.515352 7.874788 11.750001 8.692424 29 C 6.577152 8.977100 8.523774 12.808451 9.494579 30 C 5.864869 8.202114 7.933820 12.641159 9.044731 31 C 4.514116 6.830393 6.574637 11.406107 7.713064 32 H 6.760681 7.930251 7.035214 8.807432 7.110763 33 H 5.676591 7.563489 7.156863 11.195667 8.010052 34 H 2.411574 4.130467 3.107319 7.020440 3.705661 35 H 2.121070 4.272563 4.332322 9.781019 5.694211 36 H 3.491381 1.081063 2.215569 6.611674 2.942314 37 H 4.824476 2.746857 2.727994 4.584370 2.163250 38 H 6.862319 5.077537 4.648187 2.673236 3.408985 39 H 6.175241 5.882387 4.631241 2.673441 3.409786 40 H 3.767087 4.026932 2.681444 4.593204 2.153046 41 H 4.889043 7.109843 6.235672 9.645633 6.838940 42 H 7.644930 10.048615 9.603723 13.823509 10.567168 43 H 6.510233 8.766097 8.639195 13.541786 9.826113 44 H 3.358541 5.079309 4.952743 9.799772 6.063224 45 H 2.559668 3.873064 3.486732 8.044821 4.416082 46 H 2.756278 4.797538 4.168466 8.517339 5.049763 47 H 2.702841 4.532554 4.420771 9.432616 5.596549 48 H 3.435153 5.726777 5.396696 10.188789 6.502496 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410826 1.386597 0.000000 26 C 7.967769 8.999362 8.948746 7.848940 6.649151 27 C 8.626426 9.519912 9.267742 8.056516 6.988382 28 C 10.012722 10.904186 10.626538 9.394493 8.353486 29 C 10.779947 11.772555 11.621583 10.443285 9.318871 30 C 10.267478 11.363478 11.376515 10.290882 9.073302 31 C 8.911981 10.034657 10.110561 9.076324 7.823778 32 H 7.870886 8.303522 8.027270 7.276842 6.788462 33 H 9.013828 9.972204 10.032670 9.142541 8.093445 34 H 5.029125 5.919994 5.767525 4.660857 3.470297 35 H 6.798030 8.064153 8.383623 7.524473 6.151314 36 H 2.940059 4.261566 5.278896 5.290534 4.290622 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173529 8.950678 8.566807 7.304534 6.340138 42 H 11.858496 12.838631 12.658134 11.460013 10.359167 43 H 11.003520 12.152404 12.248222 11.207611 9.956451 44 H 7.008780 8.164233 8.485000 7.726898 6.498072 45 H 5.334800 6.432252 6.740316 6.042825 4.862272 46 H 6.414291 7.393190 7.255128 6.088681 4.861384 47 H 6.810859 7.960167 8.092016 7.109749 5.797938 48 H 7.817833 8.910153 8.888504 7.764014 6.487898 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505320 5.409712 6.183892 6.968714 7.043658 33 H 3.030654 3.512062 3.879351 3.860337 3.416330 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062527 4.102169 36 H 7.271778 8.289730 9.586772 10.019104 9.199825 37 H 8.272288 9.073012 10.446430 11.099604 10.462172 38 H 9.974986 10.538966 11.924243 12.763910 12.310544 39 H 8.074722 8.095877 9.377876 10.519120 10.509559 40 H 5.839936 6.066680 7.409597 8.421493 8.264730 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978430 4.908930 4.961402 4.031809 45 H 3.453184 4.464927 5.683819 6.108722 5.414066 46 H 3.329983 3.685393 4.785845 5.490951 5.257435 47 H 4.009112 4.748890 5.679451 6.002243 5.433259 48 H 2.665062 3.207686 3.966852 4.283286 3.885555 31 32 33 34 35 31 C 0.000000 32 H 6.361004 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989113 4.939222 0.000000 35 H 2.822377 7.099864 4.712157 3.477652 0.000000 36 H 7.829599 8.735628 8.487397 5.170402 5.219458 37 H 9.082746 8.330997 9.187345 5.557972 6.815591 38 H 10.966912 9.052543 10.808190 6.942239 8.936795 39 H 9.373903 7.330006 9.424386 4.961385 8.060583 40 H 7.073543 6.440715 7.518487 2.702715 5.604244 41 H 3.371261 5.056074 4.098339 3.176402 4.531535 42 H 3.392062 7.725369 4.622340 6.934254 6.071688 43 H 2.137792 7.847885 3.938391 6.552724 4.573022 44 H 2.798017 5.163449 2.683097 3.642085 2.564057 45 H 4.096693 4.614385 3.792529 2.553042 3.056114 46 H 4.259932 7.311395 6.160067 2.614722 3.063811 47 H 4.433114 8.530621 6.745528 3.861265 2.517166 48 H 3.079325 7.764581 5.621794 3.716574 2.482325 36 37 38 39 40 36 H 0.000000 37 H 2.324830 0.000000 38 H 4.726915 2.462429 0.000000 39 H 6.304298 4.963999 4.308053 0.000000 40 H 4.757462 4.302352 4.962821 2.477659 0.000000 41 H 8.185043 8.731410 9.990740 7.242098 5.376596 42 H 11.087238 12.184125 13.834477 11.493595 9.442154 43 H 9.715366 11.115036 13.068782 11.478040 9.187929 44 H 5.965142 7.011318 8.965138 8.253628 6.074869 45 H 4.771758 5.428823 7.244258 6.627668 4.575737 46 H 5.813790 6.860502 8.424267 6.308088 3.967251 47 H 5.432604 7.011634 8.900184 7.514979 5.116682 48 H 6.732031 8.111479 9.907131 8.017547 5.634220 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510633 0.000000 45 H 4.539421 7.164356 6.068057 1.773115 0.000000 46 H 3.523762 6.454819 6.092442 4.758597 4.400916 47 H 4.916918 6.925441 6.014079 4.910575 4.845285 48 H 3.563209 5.188124 4.585721 4.419879 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432062550 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887976358 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000012 -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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1655. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1358 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1655. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2788 2669. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000079 -0.000003064 -0.000001916 2 9 -0.000000480 -0.000001651 -0.000000891 3 9 0.000002084 0.000002600 0.000001295 4 8 0.000000622 0.000000626 0.000000314 5 7 -0.000002051 0.000000747 0.000000686 6 7 -0.000002178 0.000001421 0.000001387 7 7 -0.000002977 0.000002106 0.000001915 8 7 0.000000518 -0.000000831 -0.000000658 9 7 0.000000136 0.000002058 0.000001254 10 6 -0.000002712 0.000002325 0.000001852 11 6 -0.000002287 0.000001253 0.000001062 12 6 -0.000001552 -0.000000414 0.000000028 13 6 0.000000225 -0.000000188 -0.000000132 14 6 0.000000739 -0.000001388 -0.000000912 15 6 0.000002347 -0.000001140 -0.000001124 16 6 0.000000264 -0.000001517 -0.000001178 17 6 -0.000000445 -0.000002482 -0.000001496 18 6 -0.000000039 -0.000001417 -0.000000857 19 6 0.000000083 0.000001490 0.000000881 20 6 0.000000062 -0.000000694 -0.000000339 21 6 -0.000000668 -0.000000991 -0.000000499 22 6 -0.000000558 -0.000000361 -0.000000129 23 6 0.000000033 0.000000782 0.000000454 24 6 0.000000819 0.000001124 0.000000638 25 6 0.000000827 0.000000389 0.000000157 26 6 0.000000434 0.000000179 0.000000021 27 6 0.000001184 0.000001256 0.000000557 28 6 0.000001515 0.000001496 0.000000750 29 6 0.000001090 0.000000833 0.000000324 30 6 0.000000456 -0.000000263 -0.000000282 31 6 0.000000134 -0.000000617 -0.000000313 32 1 -0.000003049 0.000003080 0.000002459 33 1 -0.000002320 0.000000642 0.000000830 34 1 0.000000531 0.000000458 0.000000221 35 1 0.000000354 -0.000001994 -0.000001345 36 1 -0.000000663 -0.000003144 -0.000001852 37 1 -0.000001293 -0.000001810 -0.000000958 38 1 -0.000001213 -0.000000600 -0.000000201 39 1 0.000001374 0.000001956 0.000001016 40 1 0.000001327 0.000000717 0.000000200 41 1 0.000001449 0.000001830 0.000000904 42 1 0.000001355 0.000001085 0.000000455 43 1 0.000000138 -0.000000872 -0.000000582 44 1 -0.000001835 -0.000000982 -0.000000405 45 1 -0.000001741 -0.000000613 -0.000000071 46 1 0.000002706 -0.000000455 -0.000000745 47 1 0.000002729 -0.000001965 -0.000001703 48 1 0.000002602 -0.000001001 -0.000001073 ------------------------------------------------------------------- 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 0.000000200 RMS 0.000000046 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= -9.09D-12 DEPred=-1.12D-11 R= 8.11D-01 Trust test= 8.11D-01 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-3.83354722D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278070D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89459 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82475 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00001 0.00001 2.59041 D16 0.54157 0.00000 0.00000 0.00001 0.00001 0.54158 D17 1.48099 0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94594 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10195 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06660 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09438 -0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11688 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14163 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33834 -0.00000 0.00000 -0.00001 -0.00001 2.33833 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80525 D65 -1.81009 -0.00000 0.00000 -0.00001 -0.00001 -1.81010 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27575 -0.00000 0.00000 -0.00001 -0.00001 0.27574 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86784 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85480 -0.00000 0.00000 -0.00003 -0.00003 2.85477 D74 -0.28465 -0.00000 0.00000 -0.00003 -0.00003 -0.28468 D75 -0.29982 -0.00000 0.00000 -0.00003 -0.00003 -0.29985 D76 2.84392 -0.00000 0.00000 -0.00003 -0.00003 2.84389 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02811 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 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 0.000022 0.000004 NO Predicted change in Energy=-1.089776D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995282 7.984993 6.707000 2 9 0 -2.013256 10.796953 2.824107 3 9 0 2.465006 9.474911 0.055339 4 8 0 1.049351 8.394185 4.508636 5 7 0 1.082628 11.161261 5.094712 6 7 0 2.109827 10.877154 5.921977 7 7 0 2.698287 12.493229 4.451691 8 7 0 -0.529508 7.361454 6.476907 9 7 0 3.814719 4.262528 11.911968 10 6 0 3.050878 11.702731 5.498305 11 6 0 1.451401 12.117211 4.223885 12 6 0 -0.144338 10.404385 5.144985 13 6 0 -0.083826 9.167762 4.205479 14 6 0 -1.387558 8.322384 4.373126 15 6 0 -1.376791 7.100105 3.447924 16 6 0 -1.519749 7.874608 5.800607 17 6 0 -2.201345 7.297036 8.062450 18 6 0 -0.888212 7.035641 7.764945 19 6 0 3.015736 4.734956 11.210632 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089911 6.416694 10.052586 22 6 0 0.857141 5.851893 10.892021 23 6 0 2.034202 5.314799 10.349164 24 6 0 2.251417 5.349803 8.964341 25 6 0 1.294771 5.913920 8.134131 26 6 0 0.063575 9.644275 2.769433 27 6 0 1.204423 9.322827 2.034225 28 6 0 1.351659 9.799484 0.739532 29 6 0 0.395583 10.598719 0.128778 30 6 0 -0.747997 10.925730 0.851696 31 6 0 -0.893003 10.448033 2.145214 32 1 0 4.024823 11.739414 5.967470 33 1 0 0.788531 12.504027 3.463089 34 1 0 0.848974 7.941035 5.352921 35 1 0 -2.242247 8.957264 4.125856 36 1 0 -2.739490 7.104877 8.980150 37 1 0 -0.985585 6.851391 10.484966 38 1 0 0.697385 5.831410 11.965105 39 1 0 3.163166 4.933126 8.548626 40 1 0 1.454056 5.936107 7.061425 41 1 0 1.973107 8.705234 2.482056 42 1 0 0.544974 10.954413 -0.884949 43 1 0 -1.528244 11.547345 0.425290 44 1 0 -0.975345 11.056834 4.874950 45 1 0 -0.275455 10.079374 6.178278 46 1 0 -0.498775 6.482914 3.651684 47 1 0 -2.274102 6.495435 3.601927 48 1 0 -1.346555 7.413054 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893706 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621613 4.241520 4.796238 0.000000 5 N 5.414564 3.856535 5.490904 2.828657 0.000000 6 N 5.919713 5.157814 6.042341 3.047503 1.349156 7 N 7.604430 5.265455 5.337844 4.418642 2.190427 8 N 2.553779 5.229446 7.393939 2.726430 4.352927 9 N 9.344760 12.619557 13.021916 8.917801 10.076299 10 C 7.199901 5.798036 5.910357 3.991495 2.080886 11 C 6.558512 3.963118 5.038444 3.755482 1.344683 12 C 4.052312 3.005567 5.794575 2.422961 1.442510 13 C 4.016606 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900326 2.441730 3.831674 15 C 3.744879 3.802752 5.648782 2.947188 5.025300 16 C 1.735204 4.200381 7.172680 2.922229 4.251205 17 C 1.714895 6.302780 9.520073 4.939671 5.875728 18 C 2.541705 6.310711 8.753978 4.025337 5.294818 19 C 8.183995 11.505319 12.133055 7.885010 9.079580 20 C 3.979910 7.584071 9.423501 4.682785 5.989991 21 C 4.700392 8.668150 10.762213 5.995313 6.961773 22 C 6.075004 9.888581 11.538854 6.873704 7.864415 23 C 6.759512 10.151966 11.111029 6.675652 7.918073 24 C 6.290284 9.249938 9.820003 5.528701 7.079064 25 C 4.972987 7.936208 8.906008 4.399564 6.067756 26 C 5.254927 2.375896 3.627928 2.357818 2.957472 27 C 6.423562 3.626350 2.351210 2.647476 3.572290 28 C 7.602562 4.082040 1.346480 4.033906 4.571040 29 C 7.848729 3.620304 2.356024 4.946771 5.044699 30 C 6.926963 2.346885 3.614200 4.797123 4.627078 31 C 5.594286 1.355584 4.073177 3.684670 3.620960 32 H 7.995278 6.872216 6.520299 4.708735 3.122896 33 H 6.727694 3.342515 4.857868 4.248764 2.133473 34 H 4.076000 4.769018 5.747061 0.978935 3.239000 35 H 2.859139 2.265269 6.244622 3.361279 4.105007 36 H 2.450968 7.214964 10.599815 6.001005 6.794075 37 H 4.426846 8.678268 11.294537 6.499054 7.204674 38 H 6.776532 10.749979 12.579432 7.892442 8.703909 39 H 7.115614 9.692777 9.656664 5.724392 7.419422 40 H 4.911228 7.321539 7.913936 3.566884 5.595368 41 H 6.561539 4.514795 2.592937 2.248800 3.694725 42 H 8.887551 4.508484 2.599922 5.991654 6.007346 43 H 7.369019 2.559814 4.514188 5.767159 5.363694 44 H 4.107647 2.313169 6.129204 3.365008 2.072306 45 H 3.473246 3.845170 6.735420 2.717108 2.046701 46 H 4.221817 4.646447 5.538027 2.604615 5.144910 47 H 3.518574 4.379054 6.626817 3.933537 5.938517 48 H 4.646177 3.474806 4.927619 3.338423 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431047 6.391813 0.000000 9 N 9.085148 11.164524 7.616793 0.000000 10 C 1.321610 1.358164 5.711699 9.852671 0.000000 11 C 2.203357 1.322123 5.622929 11.242238 2.086688 12 C 2.430739 3.595059 3.343920 9.959347 3.466979 13 C 3.268104 4.342754 2.936113 9.932267 4.233656 14 C 4.599728 5.839200 2.466886 10.018994 5.691440 15 C 5.704695 6.833711 3.156094 10.326841 6.707644 16 C 4.712095 6.398677 1.304333 8.879887 5.969635 17 C 5.998756 8.002774 2.305024 7.760158 7.319210 18 C 5.209798 7.322971 1.376178 6.856057 6.514278 19 C 8.155804 10.294409 6.471120 1.163372 9.010094 20 C 5.577826 7.807469 2.454856 5.389419 6.800964 21 C 6.465020 8.721718 3.724419 4.831549 7.651681 22 C 7.178008 9.432657 4.867731 3.509080 8.254511 23 C 7.109536 9.314025 5.075016 2.592271 8.085180 24 C 6.310914 8.461220 4.238822 3.509214 7.280950 25 C 5.494691 7.669259 2.858276 4.832110 6.598623 26 C 3.955461 4.229449 4.394130 11.252565 4.539600 27 C 4.283726 4.257607 5.156638 11.401319 4.590555 28 C 5.347329 4.780146 6.511547 12.710148 5.399595 29 C 6.047919 5.251590 7.185709 13.808743 6.091081 30 C 5.820419 5.224356 6.662942 13.694753 6.051955 31 C 4.844077 4.732867 5.331291 12.482492 5.326509 32 H 2.100660 2.150703 6.337822 9.554319 1.081679 33 H 3.230893 2.150493 6.104619 12.184567 3.146808 34 H 3.245669 4.995463 1.870687 8.083820 4.361178 35 H 5.084544 6.084250 3.317759 10.924785 6.118691 36 H 6.862825 8.894420 3.349041 7.722186 8.172629 37 H 6.827094 9.044427 4.066044 5.637505 8.043340 38 H 7.998370 10.238889 5.828089 3.490270 9.046040 39 H 6.583333 8.611396 4.881049 3.490887 7.425942 40 H 5.112956 7.166217 2.511533 5.648129 6.184426 41 H 4.070502 4.330618 4.901802 10.585481 4.386837 42 H 6.984911 5.956882 8.262009 14.806541 6.898223 43 H 6.625578 5.913558 7.425713 14.613678 6.835788 44 H 3.262949 3.967109 4.052267 10.891599 4.125073 45 H 2.528184 4.201303 2.746053 9.134573 3.763262 46 H 5.591814 6.854568 2.958827 9.579595 6.576970 47 H 6.618227 7.837110 3.472623 10.541176 7.685545 48 H 6.028580 6.809862 4.157302 11.270442 6.879825 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325134 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811380 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953196 2.505704 1.501892 2.481009 17 C 7.163185 4.732705 4.781184 3.914677 4.691750 18 C 6.620819 4.331972 4.226437 3.661897 4.345058 19 C 10.283942 8.883725 8.850379 8.888764 9.227559 20 C 7.323157 5.299769 5.225424 4.916013 5.463377 21 C 8.297306 6.323701 6.461971 6.129584 6.763480 22 C 9.169045 7.399768 7.522649 7.323796 7.871662 23 C 9.172323 7.598251 7.554881 7.514456 7.902487 24 C 8.301190 6.773177 6.532759 6.569447 6.830689 25 C 7.334533 5.583038 5.284157 5.209678 5.523116 26 C 3.186990 2.502847 1.520204 2.534761 3.001301 27 C 3.558678 3.558897 2.529422 3.631764 3.688049 28 C 4.185991 4.691687 3.804271 4.784155 4.697496 29 C 4.493381 5.048922 4.347064 5.135736 5.137932 30 C 4.198647 4.366754 3.844404 4.425711 4.665961 31 C 3.550107 3.092092 2.557060 3.118744 3.624876 32 H 3.131345 4.454289 5.157423 6.596355 7.553061 33 H 1.080664 2.847369 3.527438 4.801007 5.821617 34 H 4.367847 2.664208 1.921353 2.471336 3.047984 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081405 5.685952 5.839993 4.953252 5.697586 37 H 8.536328 6.468915 6.753569 6.299206 7.052295 38 H 10.000316 8.254371 8.482531 8.257729 8.857436 39 H 8.558306 7.242861 6.880263 7.044924 7.164089 40 H 6.801300 5.117921 4.578766 4.582143 4.735607 41 H 3.866229 3.802878 2.723067 3.875150 3.838119 42 H 5.317321 6.094078 5.431388 6.189476 6.109228 43 H 4.861312 5.049462 4.694528 5.099566 5.379331 44 H 2.727156 1.090495 2.193534 2.810510 4.225313 45 H 3.309753 1.091109 2.181672 2.753609 4.188534 46 H 5.989649 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768927 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716914 3.032128 2.500736 3.716767 1.403224 22 C 5.971891 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451131 2.424764 25 C 4.148632 3.760449 2.481928 3.717060 1.403020 26 C 3.850539 6.217348 5.715418 10.201495 6.704822 27 C 4.868683 7.214054 6.515481 10.418054 7.307862 28 C 6.128997 8.515351 7.874787 11.750001 8.692424 29 C 6.577151 8.977098 8.523773 12.808451 9.494578 30 C 5.864867 8.202110 7.933818 12.641160 9.044729 31 C 4.514114 6.830389 6.574635 11.406108 7.713062 32 H 6.760684 7.930248 7.035220 8.807465 7.110777 33 H 5.676589 7.563480 7.156862 11.195683 8.010056 34 H 2.411573 4.130463 3.107316 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824472 2.746864 2.727993 4.584371 2.163250 38 H 6.862316 5.077540 4.648186 2.673236 3.408985 39 H 6.175242 5.882382 4.631241 2.673440 3.409785 40 H 3.767089 4.026926 2.681442 4.593205 2.153046 41 H 4.889045 7.109843 6.235672 9.645632 6.838940 42 H 7.644929 10.048613 9.603721 13.823509 10.567167 43 H 6.510230 8.766093 8.639192 13.541787 9.826111 44 H 3.358538 5.079302 4.952743 9.799782 6.063228 45 H 2.559667 3.873055 3.486731 8.044832 4.416087 46 H 2.756277 4.797540 4.168462 8.517326 5.049756 47 H 2.702843 4.532562 4.420773 9.432606 5.596547 48 H 3.435154 5.726781 5.396694 10.188779 6.502492 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967757 8.999352 8.948746 7.848951 6.649163 27 C 8.626414 9.519902 9.267742 8.056527 6.988395 28 C 10.012710 10.904176 10.626538 9.394504 8.353498 29 C 10.779936 11.772544 11.621583 10.443296 9.318882 30 C 10.267466 11.363469 11.376515 10.290892 9.073312 31 C 8.911969 10.034647 10.110560 9.076334 7.823788 32 H 7.870868 8.303512 8.027297 7.276904 6.788519 33 H 9.013809 9.972192 10.032683 9.142578 8.093480 34 H 5.029113 5.919984 5.767524 4.660868 3.470311 35 H 6.798027 8.064151 8.383623 7.524476 6.151317 36 H 2.940065 4.261569 5.278893 5.290527 4.290615 37 H 1.085424 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173517 8.950667 8.566807 7.304546 6.340152 42 H 11.858484 12.838621 12.658134 11.460023 10.359178 43 H 11.003509 12.152394 12.248222 11.207621 9.956461 44 H 7.008767 8.164224 8.485008 7.726922 6.498096 45 H 5.334784 6.432242 6.740325 6.042853 4.862302 46 H 6.414288 7.393184 7.255116 6.088664 4.861367 47 H 6.810866 7.960170 8.092008 7.109731 5.797920 48 H 7.817831 8.910149 8.888495 7.764001 6.487886 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505319 5.409710 6.183888 6.968709 7.043652 33 H 3.030660 3.512072 3.879360 3.860342 3.416331 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762007 4.048221 5.009260 5.062525 4.102166 36 H 7.271775 8.289729 9.586771 10.019102 9.199822 37 H 8.272266 9.072990 10.446409 11.099583 10.462150 38 H 9.974971 10.538950 11.924227 12.763893 12.310528 39 H 8.074742 8.095898 9.377897 10.519140 10.509578 40 H 5.839960 6.066706 7.409622 8.421515 8.264751 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961397 4.031805 45 H 3.453183 4.464927 5.683819 6.108720 5.414064 46 H 3.329986 3.685398 4.785851 5.490956 5.257438 47 H 4.009112 4.748891 5.679453 6.002243 5.433257 48 H 2.665061 3.207687 3.966852 4.283287 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361000 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989125 4.939232 0.000000 35 H 2.822374 7.099864 4.712155 3.477652 0.000000 36 H 7.829595 8.735623 8.487385 5.170399 5.219459 37 H 9.082724 8.330950 9.187303 5.557951 6.815584 38 H 10.966896 9.052513 10.808164 6.942224 8.936791 39 H 9.373921 7.330100 9.424443 4.961404 8.060588 40 H 7.073563 6.440803 7.518544 2.702747 5.604249 41 H 3.371261 5.056075 4.098350 3.176404 4.531535 42 H 3.392062 7.725363 4.622344 6.934255 6.071686 43 H 2.137792 7.847879 3.938389 6.552723 4.573019 44 H 2.798013 5.163448 2.683090 3.642087 2.564055 45 H 4.096691 4.614387 3.792526 2.553047 3.056115 46 H 4.259934 7.311402 6.160075 2.614718 3.063811 47 H 4.433112 8.530626 6.745530 3.861262 2.517165 48 H 3.079325 7.764582 5.621798 3.716569 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726921 2.462430 0.000000 39 H 6.304289 4.964000 4.308053 0.000000 40 H 4.757452 4.302352 4.962821 2.477660 0.000000 41 H 8.185043 8.731390 9.990724 7.242121 5.376625 42 H 11.087236 12.184104 13.834460 11.493614 9.442176 43 H 9.715362 11.115014 13.068767 11.478058 9.187948 44 H 5.965135 7.011287 8.965121 8.253664 6.074908 45 H 4.771749 5.428787 7.244238 6.627710 4.575786 46 H 5.813792 6.860503 8.424264 6.308066 3.967226 47 H 5.432613 7.011649 8.900192 7.514953 5.116652 48 H 6.732036 8.111480 9.907128 8.017531 5.634204 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958045 4.510628 0.000000 45 H 4.539422 7.164354 6.068054 1.773115 0.000000 46 H 3.523768 6.454824 6.092445 4.758596 4.400917 47 H 4.916921 6.925441 6.014077 4.910572 4.845286 48 H 3.563209 5.188125 4.585722 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8430631968 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7886545770 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000012 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1902. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3071 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1902. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2198 1152. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000377 -0.000002968 -0.000001833 2 9 -0.000000559 -0.000001602 -0.000000995 3 9 0.000002133 0.000002575 0.000001279 4 8 0.000000621 0.000000867 0.000000419 5 7 -0.000002011 0.000000602 0.000000915 6 7 -0.000002396 0.000001507 0.000001136 7 7 -0.000002647 0.000002255 0.000001759 8 7 0.000000356 -0.000000935 -0.000000588 9 7 0.000000202 0.000002020 0.000001327 10 6 -0.000002757 0.000002267 0.000002021 11 6 -0.000002579 0.000000957 0.000001190 12 6 -0.000001286 -0.000000286 -0.000000005 13 6 0.000000034 -0.000000157 -0.000000135 14 6 0.000000779 -0.000001239 -0.000001022 15 6 0.000002258 -0.000001207 -0.000001132 16 6 0.000000513 -0.000001760 -0.000000988 17 6 -0.000000282 -0.000002588 -0.000001582 18 6 0.000000100 -0.000001309 -0.000000950 19 6 -0.000000046 0.000001574 0.000000752 20 6 0.000000017 -0.000000604 -0.000000490 21 6 -0.000000694 -0.000001047 -0.000000533 22 6 -0.000000627 -0.000000356 -0.000000101 23 6 0.000000232 0.000000684 0.000000523 24 6 0.000000800 0.000001140 0.000000670 25 6 0.000000764 0.000000473 0.000000145 26 6 0.000000556 0.000000122 0.000000012 27 6 0.000001152 0.000001204 0.000000611 28 6 0.000001410 0.000001585 0.000000709 29 6 0.000001126 0.000000790 0.000000338 30 6 0.000000428 -0.000000273 -0.000000205 31 6 0.000000181 -0.000000539 -0.000000476 32 1 -0.000002978 0.000003078 0.000002444 33 1 -0.000002318 0.000000711 0.000000780 34 1 0.000000578 0.000000448 0.000000171 35 1 0.000000344 -0.000002023 -0.000001317 36 1 -0.000000724 -0.000003104 -0.000001870 37 1 -0.000001294 -0.000001867 -0.000000945 38 1 -0.000001234 -0.000000626 -0.000000194 39 1 0.000001390 0.000002004 0.000001014 40 1 0.000001353 0.000000739 0.000000268 41 1 0.000001461 0.000001814 0.000000918 42 1 0.000001355 0.000001081 0.000000465 43 1 0.000000145 -0.000000874 -0.000000570 44 1 -0.000001855 -0.000001091 -0.000000290 45 1 -0.000001692 -0.000000631 -0.000000156 46 1 0.000002731 -0.000000452 -0.000000736 47 1 0.000002737 -0.000001959 -0.000001693 48 1 0.000002599 -0.000000997 -0.000001061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003104 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 0.000000197 RMS 0.000000050 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= 1.32D-11 DEPred=-1.09D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-4.00500466D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278080D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 -0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89459 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82475 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00001 -0.00001 2.59040 D16 0.54158 -0.00000 0.00000 -0.00001 -0.00001 0.54157 D17 1.48100 0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94594 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10195 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06660 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09438 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11688 0.00000 0.00000 -0.00000 -0.00000 3.11688 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33833 0.00000 0.00000 0.00001 0.00001 2.33834 D64 -0.80525 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81010 0.00000 0.00000 0.00001 0.00001 -1.81009 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27574 0.00000 0.00000 0.00001 0.00001 0.27575 D68 -2.86784 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00003 0.00003 2.85480 D74 -0.28468 0.00000 0.00000 0.00003 0.00003 -0.28465 D75 -0.29985 0.00000 0.00000 0.00003 0.00003 -0.29982 D76 2.84389 0.00000 0.00000 0.00003 0.00003 2.84392 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02811 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 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 0.000022 0.000004 NO Predicted change in Energy=-1.080149D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995288 7.984985 6.706998 2 9 0 -2.013255 10.796963 2.824110 3 9 0 2.464995 9.474901 0.055333 4 8 0 1.049347 8.394184 4.508632 5 7 0 1.082637 11.161253 5.094714 6 7 0 2.109833 10.877140 5.921981 7 7 0 2.698308 12.493205 4.451688 8 7 0 -0.529510 7.361458 6.476907 9 7 0 3.814726 4.262553 11.911974 10 6 0 3.050892 11.702708 5.498306 11 6 0 1.451419 12.117196 4.223883 12 6 0 -0.144334 10.404385 5.144986 13 6 0 -0.083829 9.167763 4.205478 14 6 0 -1.387562 8.322388 4.373127 15 6 0 -1.376802 7.100111 3.447923 16 6 0 -1.519752 7.874609 5.800607 17 6 0 -2.201350 7.297027 8.062446 18 6 0 -0.888215 7.035639 7.764944 19 6 0 3.015742 4.734975 11.210637 20 6 0 0.111599 6.450097 8.664308 21 6 0 -0.089929 6.416663 10.052583 22 6 0 0.857125 5.851868 10.892019 23 6 0 2.034206 5.314812 10.349168 24 6 0 2.251437 5.349848 8.964348 25 6 0 1.294788 5.913959 8.134136 26 6 0 0.063571 9.644276 2.769432 27 6 0 1.204416 9.322823 2.034222 28 6 0 1.351651 9.799480 0.739528 29 6 0 0.395577 10.598719 0.128776 30 6 0 -0.747999 10.925735 0.851696 31 6 0 -0.893005 10.448039 2.145214 32 1 0 4.024837 11.739384 5.967471 33 1 0 0.788553 12.504016 3.463085 34 1 0 0.848972 7.941035 5.352918 35 1 0 -2.242251 8.957272 4.125861 36 1 0 -2.739496 7.104864 8.980145 37 1 0 -0.985619 6.851330 10.484961 38 1 0 0.697355 5.831359 11.965101 39 1 0 3.163202 4.933201 8.548636 40 1 0 1.454088 5.936170 7.061433 41 1 0 1.973098 8.705227 2.482051 42 1 0 0.544968 10.954412 -0.884952 43 1 0 -1.528245 11.547353 0.425292 44 1 0 -0.975338 11.056838 4.874955 45 1 0 -0.275450 10.079371 6.178278 46 1 0 -0.498787 6.482919 3.651678 47 1 0 -2.274113 6.495442 3.601929 48 1 0 -1.346570 7.413061 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893714 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621616 4.241521 4.796236 0.000000 5 N 5.414574 3.856539 5.490907 2.828652 0.000000 6 N 5.919720 5.157818 6.042348 3.047500 1.349156 7 N 7.604440 5.265461 5.337840 4.418630 2.190427 8 N 2.553779 5.229448 7.393938 2.726430 4.352921 9 N 9.344762 12.619555 13.021916 8.917801 10.076280 10 C 7.199909 5.798041 5.910360 3.991486 2.080886 11 C 6.558524 3.963124 5.038439 3.755471 1.344683 12 C 4.052323 3.005570 5.794576 2.422959 1.442509 13 C 4.016610 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900325 2.441730 3.831674 15 C 3.744873 3.802753 5.648779 2.947190 5.025300 16 C 1.735205 4.200385 7.172679 2.922230 4.251205 17 C 1.714895 6.302786 9.520073 4.939675 5.875734 18 C 2.541705 6.310715 8.753978 4.025340 5.294816 19 C 8.183996 11.505318 12.133055 7.885010 9.079562 20 C 3.979910 7.584073 9.423501 4.682787 5.989984 21 C 4.700391 8.668162 10.762224 5.995326 6.961789 22 C 6.075004 9.888590 11.538864 6.873715 7.864425 23 C 6.759514 10.151966 11.111029 6.675653 7.918058 24 C 6.290286 9.249929 9.819991 5.528690 7.079025 25 C 4.972990 7.936200 8.905996 4.399550 6.067718 26 C 5.254931 2.375896 3.627928 2.357817 2.957474 27 C 6.423563 3.626350 2.351210 2.647475 3.572292 28 C 7.602564 4.082040 1.346480 4.033905 4.571044 29 C 7.848732 3.620304 2.356024 4.946770 5.044704 30 C 6.926968 2.346885 3.614200 4.797122 4.627083 31 C 5.594292 1.355584 4.073177 3.684670 3.620964 32 H 7.995284 6.872222 6.520304 4.708727 3.122896 33 H 6.727709 3.342521 4.857857 4.248753 2.133473 34 H 4.076003 4.769019 5.747059 0.978935 3.238993 35 H 2.859139 2.265273 6.244622 3.361279 4.105008 36 H 2.450966 7.214970 10.599815 6.001009 6.794083 37 H 4.426844 8.678289 11.294557 6.499077 7.204713 38 H 6.776530 10.749993 12.579449 7.892458 8.703932 39 H 7.115617 9.692761 9.656642 5.724371 7.419364 40 H 4.911233 7.321522 7.913911 3.566853 5.595307 41 H 6.561539 4.514795 2.592937 2.248799 3.694725 42 H 8.887554 4.508484 2.599922 5.991653 6.007351 43 H 7.369024 2.559813 4.514188 5.767159 5.363699 44 H 4.107659 2.313174 6.129207 3.365007 2.072307 45 H 3.473258 3.845173 6.735420 2.717106 2.046700 46 H 4.221813 4.646446 5.538020 2.604616 5.144907 47 H 3.518563 4.379056 6.626815 3.933538 5.938516 48 H 4.646171 3.474806 4.927618 3.338427 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431039 6.391804 0.000000 9 N 9.085123 11.164493 7.616794 0.000000 10 C 1.321610 1.358165 5.711689 9.852638 0.000000 11 C 2.203357 1.322124 5.622922 11.242215 2.086688 12 C 2.430738 3.595059 3.343917 9.959337 3.466979 13 C 3.268104 4.342750 2.936113 9.932266 4.233654 14 C 4.599726 5.839197 2.466887 10.018996 5.691437 15 C 5.704694 6.833706 3.156098 10.326852 6.707640 16 C 4.712092 6.398675 1.304333 8.879888 5.969632 17 C 5.998759 8.002780 2.305024 7.760159 7.319213 18 C 5.209793 7.322967 1.376178 6.856057 6.514272 19 C 8.155780 10.294381 6.471121 1.163372 9.010063 20 C 5.577814 7.807457 2.454857 5.389419 6.800950 21 C 6.465036 8.721734 3.724423 4.831549 7.651696 22 C 7.178017 9.432665 4.867734 3.509079 8.254518 23 C 7.109515 9.314002 5.075017 2.592271 8.085154 24 C 6.310865 8.461167 4.238821 3.509214 7.280893 25 C 5.494643 7.669209 2.858273 4.832110 6.598569 26 C 3.955465 4.229447 4.394130 11.252564 4.539601 27 C 4.283731 4.257602 5.156638 11.401318 4.590556 28 C 5.347336 4.780144 6.511547 12.710148 5.399599 29 C 6.047926 5.251592 7.185710 13.808742 6.091087 30 C 5.820425 5.224360 6.662943 13.694751 6.051962 31 C 4.844082 4.732870 5.331292 12.482491 5.326513 32 H 2.100660 2.150703 6.337810 9.554280 1.081679 33 H 3.230893 2.150493 6.104614 12.184546 3.146808 34 H 3.245661 4.995449 1.870689 8.083820 4.361166 35 H 5.084543 6.084251 3.317759 10.924785 6.118691 36 H 6.862829 8.894428 3.349041 7.722188 8.172634 37 H 6.827134 9.044471 4.066050 5.637504 8.043383 38 H 7.998394 10.238914 5.828093 3.490269 9.046065 39 H 6.583261 8.611316 4.881046 3.490887 7.425857 40 H 5.112880 7.166140 2.511528 5.648129 6.184344 41 H 4.070506 4.330609 4.901800 10.585481 4.386836 42 H 6.984919 5.956885 8.262009 14.806540 6.898230 43 H 6.625585 5.913565 7.425715 14.613676 6.835795 44 H 3.262949 3.967113 4.052265 10.891587 4.125075 45 H 2.528181 4.201303 2.746048 9.134560 3.763261 46 H 5.591811 6.854558 2.958833 9.579609 6.576963 47 H 6.618225 7.837106 3.472625 10.541187 7.685541 48 H 6.028582 6.809859 4.157306 11.270454 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325129 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811376 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953198 2.505705 1.501892 2.481009 17 C 7.163192 4.732712 4.781187 3.914677 4.691746 18 C 6.620818 4.331973 4.226439 3.661898 4.345060 19 C 10.283920 8.883715 8.850378 8.888766 9.227569 20 C 7.323149 5.299766 5.225425 4.916014 5.463381 21 C 8.297323 6.323716 6.461983 6.129589 6.763481 22 C 9.169054 7.399778 7.522658 7.323800 7.871665 23 C 9.172305 7.598243 7.554881 7.514458 7.902496 24 C 8.301147 6.773152 6.532747 6.569446 6.830702 25 C 7.334492 5.583012 5.284144 5.209676 5.523128 26 C 3.186987 2.502848 1.520204 2.534761 3.001300 27 C 3.558672 3.558899 2.529422 3.631762 3.688046 28 C 4.185988 4.691689 3.804271 4.784154 4.697494 29 C 4.493382 5.048925 4.347065 5.135736 5.137930 30 C 4.198650 4.366756 3.844404 4.425712 4.665960 31 C 3.550109 3.092094 2.557061 3.118745 3.624876 32 H 3.131345 4.454289 5.157421 6.596351 7.553057 33 H 1.080664 2.847370 3.527433 4.801006 5.821613 34 H 4.367835 2.664204 1.921353 2.471337 3.047988 35 H 4.861885 2.744815 2.170122 1.093028 2.158158 36 H 8.081415 5.685960 5.839996 4.953252 5.697582 37 H 8.536369 6.468948 6.753591 6.299213 7.052292 38 H 10.000340 8.254391 8.482546 8.257734 8.857436 39 H 8.558240 7.242823 6.880243 7.044922 7.164106 40 H 6.801234 5.117877 4.578740 4.582139 4.735625 41 H 3.866221 3.802878 2.723067 3.875149 3.838117 42 H 5.317322 6.094081 5.431388 6.189476 6.109226 43 H 4.861318 5.049465 4.694528 5.099568 5.379330 44 H 2.727160 1.090495 2.193534 2.810511 4.225315 45 H 3.309753 1.091108 2.181671 2.753607 4.188533 46 H 5.989641 4.211117 2.772593 2.166578 1.092407 47 H 6.772779 4.711351 3.507551 2.172200 1.092936 48 H 5.768925 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226048 0.000000 21 C 4.716916 3.032125 2.500736 3.716767 1.403224 22 C 5.971893 4.410129 3.771753 2.451243 2.424125 23 C 6.314474 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942899 3.760037 2.451131 2.424764 25 C 4.148632 3.760452 2.481929 3.717060 1.403020 26 C 3.850540 6.217351 5.715420 10.201494 6.704823 27 C 4.868683 7.214055 6.515481 10.418054 7.307863 28 C 6.128997 8.515352 7.874788 11.750001 8.692424 29 C 6.577152 8.977101 8.523774 12.808450 9.494579 30 C 5.864869 8.202114 7.933820 12.641159 9.044730 31 C 4.514116 6.830394 6.574637 11.406107 7.713064 32 H 6.760680 7.930249 7.035212 8.807428 7.110760 33 H 5.676591 7.563489 7.156863 11.195665 8.010051 34 H 2.411574 4.130467 3.107319 7.020440 3.705661 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611674 2.942314 37 H 4.824476 2.746857 2.727994 4.584370 2.163250 38 H 6.862318 5.077537 4.648186 2.673236 3.408985 39 H 6.175241 5.882386 4.631241 2.673440 3.409786 40 H 3.767088 4.026932 2.681444 4.593204 2.153046 41 H 4.889043 7.109843 6.235672 9.645632 6.838940 42 H 7.644930 10.048615 9.603723 13.823508 10.567167 43 H 6.510233 8.766098 8.639195 13.541786 9.826113 44 H 3.358541 5.079310 4.952744 9.799772 6.063224 45 H 2.559668 3.873063 3.486732 8.044821 4.416082 46 H 2.756278 4.797538 4.168466 8.517339 5.049763 47 H 2.702841 4.532554 4.420772 9.432616 5.596549 48 H 3.435153 5.726777 5.396696 10.188789 6.502497 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967769 8.999362 8.948746 7.848940 6.649152 27 C 8.626425 9.519912 9.267742 8.056516 6.988382 28 C 10.012722 10.904186 10.626538 9.394493 8.353486 29 C 10.779947 11.772554 11.621583 10.443285 9.318871 30 C 10.267478 11.363478 11.376515 10.290882 9.073302 31 C 8.911980 10.034657 10.110560 9.076324 7.823778 32 H 7.870882 8.303518 8.027266 7.276839 6.788459 33 H 9.013827 9.972203 10.032668 9.142540 8.093444 34 H 5.029125 5.919994 5.767524 4.660857 3.470298 35 H 6.798030 8.064153 8.383623 7.524473 6.151315 36 H 2.940059 4.261566 5.278896 5.290534 4.290622 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413705 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173528 8.950677 8.566807 7.304534 6.340138 42 H 11.858496 12.838631 12.658134 11.460013 10.359167 43 H 11.003520 12.152404 12.248221 11.207611 9.956451 44 H 7.008780 8.164233 8.485000 7.726898 6.498072 45 H 5.334799 6.432252 6.740316 6.042825 4.862272 46 H 6.414291 7.393190 7.255128 6.088681 4.861384 47 H 6.810859 7.960167 8.092016 7.109749 5.797938 48 H 7.817834 8.910154 8.888504 7.764014 6.487898 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505321 5.409713 6.183894 6.968716 7.043660 33 H 3.030654 3.512062 3.879351 3.860338 3.416331 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062527 4.102169 36 H 7.271778 8.289730 9.586772 10.019104 9.199826 37 H 8.272288 9.073011 10.446429 11.099604 10.462172 38 H 9.974986 10.538966 11.924243 12.763909 12.310543 39 H 8.074723 8.095877 9.377876 10.519120 10.509560 40 H 5.839937 6.066681 7.409598 8.421493 8.264731 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978429 4.908929 4.961401 4.031809 45 H 3.453184 4.464927 5.683819 6.108722 5.414066 46 H 3.329983 3.685393 4.785845 5.490951 5.257435 47 H 4.009112 4.748890 5.679452 6.002243 5.433259 48 H 2.665062 3.207687 3.966852 4.283286 3.885555 31 32 33 34 35 31 C 0.000000 32 H 6.361005 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989112 4.939222 0.000000 35 H 2.822377 7.099864 4.712158 3.477652 0.000000 36 H 7.829599 8.735626 8.487397 5.170402 5.219458 37 H 9.082746 8.330993 9.187343 5.557972 6.815590 38 H 10.966911 9.052538 10.808188 6.942239 8.936794 39 H 9.373903 7.330003 9.424385 4.961385 8.060583 40 H 7.073543 6.440714 7.518487 2.702716 5.604245 41 H 3.371261 5.056075 4.098338 3.176402 4.531535 42 H 3.392062 7.725372 4.622340 6.934254 6.071688 43 H 2.137792 7.847887 3.938393 6.552724 4.573022 44 H 2.798017 5.163449 2.683097 3.642085 2.564057 45 H 4.096693 4.614385 3.792529 2.553043 3.056114 46 H 4.259932 7.311394 6.160067 2.614723 3.063811 47 H 4.433114 8.530620 6.745529 3.861265 2.517166 48 H 3.079325 7.764581 5.621794 3.716574 2.482325 36 37 38 39 40 36 H 0.000000 37 H 2.324831 0.000000 38 H 4.726915 2.462429 0.000000 39 H 6.304297 4.963999 4.308053 0.000000 40 H 4.757462 4.302352 4.962821 2.477659 0.000000 41 H 8.185043 8.731410 9.990740 7.242098 5.376597 42 H 11.087238 12.184125 13.834477 11.493595 9.442155 43 H 9.715366 11.115035 13.068782 11.478040 9.187930 44 H 5.965143 7.011318 8.965138 8.253628 6.074870 45 H 4.771757 5.428822 7.244258 6.627669 4.575738 46 H 5.813790 6.860502 8.424267 6.308089 3.967251 47 H 5.432604 7.011634 8.900184 7.514979 5.116682 48 H 6.732031 8.111479 9.907131 8.017547 5.634220 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510633 0.000000 45 H 4.539421 7.164356 6.068057 1.773115 0.000000 46 H 3.523762 6.454819 6.092442 4.758597 4.400916 47 H 4.916918 6.925441 6.014079 4.910575 4.845284 48 H 3.563209 5.188124 4.585721 4.419879 4.745973 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432486497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888400317 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000011 -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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2801. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1096 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2801. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2254 856. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000057 -0.000003067 -0.000001921 2 9 -0.000000472 -0.000001653 -0.000000894 3 9 0.000002086 0.000002600 0.000001293 4 8 0.000000621 0.000000623 0.000000317 5 7 -0.000002054 0.000000775 0.000000663 6 7 -0.000002150 0.000001400 0.000001426 7 7 -0.000003025 0.000002088 0.000001911 8 7 0.000000514 -0.000000826 -0.000000670 9 7 0.000000128 0.000002062 0.000001249 10 6 -0.000002708 0.000002335 0.000001844 11 6 -0.000002255 0.000001281 0.000001042 12 6 -0.000001573 -0.000000425 0.000000028 13 6 0.000000226 -0.000000205 -0.000000136 14 6 0.000000735 -0.000001389 -0.000000902 15 6 0.000002346 -0.000001139 -0.000001124 16 6 0.000000244 -0.000001503 -0.000001203 17 6 -0.000000441 -0.000002481 -0.000001497 18 6 -0.000000045 -0.000001430 -0.000000814 19 6 0.000000179 0.000001433 0.000000963 20 6 0.000000052 -0.000000688 -0.000000345 21 6 -0.000000677 -0.000000986 -0.000000494 22 6 -0.000000634 -0.000000323 -0.000000114 23 6 0.000000023 0.000000787 0.000000454 24 6 0.000000822 0.000001131 0.000000556 25 6 0.000000823 0.000000393 0.000000140 26 6 0.000000440 0.000000182 0.000000013 27 6 0.000001182 0.000001256 0.000000560 28 6 0.000001519 0.000001491 0.000000756 29 6 0.000001095 0.000000834 0.000000316 30 6 0.000000449 -0.000000260 -0.000000277 31 6 0.000000122 -0.000000616 -0.000000303 32 1 -0.000003054 0.000003078 0.000002458 33 1 -0.000002309 0.000000633 0.000000845 34 1 0.000000536 0.000000461 0.000000216 35 1 0.000000357 -0.000001995 -0.000001343 36 1 -0.000000660 -0.000003145 -0.000001855 37 1 -0.000001288 -0.000001813 -0.000000961 38 1 -0.000001214 -0.000000600 -0.000000193 39 1 0.000001385 0.000001950 0.000001011 40 1 0.000001327 0.000000717 0.000000200 41 1 0.000001448 0.000001831 0.000000903 42 1 0.000001356 0.000001085 0.000000453 43 1 0.000000137 -0.000000870 -0.000000583 44 1 -0.000001837 -0.000000981 -0.000000404 45 1 -0.000001741 -0.000000612 -0.000000062 46 1 0.000002706 -0.000000455 -0.000000746 47 1 0.000002732 -0.000001962 -0.000001704 48 1 0.000002603 -0.000001001 -0.000001072 ------------------------------------------------------------------- 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 0.000000200 RMS 0.000000047 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -3.05D-11 DEPred=-1.08D-11 R= 2.82D+00 Trust test= 2.82D+00 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-4.00413674D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278070D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002236 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89459 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82475 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09594 -0.00000 0.00000 -0.00001 -0.00001 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00001 0.00001 2.59041 D16 0.54157 0.00000 0.00000 0.00001 0.00001 0.54158 D17 1.48099 -0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94594 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10195 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06660 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09438 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11688 -0.00000 0.00000 0.00000 0.00000 3.11688 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14163 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33834 -0.00000 0.00000 -0.00001 -0.00001 2.33833 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80525 D65 -1.81009 -0.00000 0.00000 -0.00001 -0.00001 -1.81010 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27575 -0.00000 0.00000 -0.00001 -0.00001 0.27574 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86784 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85480 -0.00000 0.00000 -0.00003 -0.00003 2.85477 D74 -0.28465 -0.00000 0.00000 -0.00003 -0.00003 -0.28468 D75 -0.29982 -0.00000 0.00000 -0.00003 -0.00003 -0.29985 D76 2.84392 -0.00000 0.00000 -0.00003 -0.00003 2.84389 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02811 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.116555D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995282 7.984993 6.707000 2 9 0 -2.013256 10.796953 2.824107 3 9 0 2.465006 9.474911 0.055339 4 8 0 1.049351 8.394185 4.508636 5 7 0 1.082628 11.161261 5.094712 6 7 0 2.109827 10.877154 5.921977 7 7 0 2.698287 12.493230 4.451691 8 7 0 -0.529508 7.361454 6.476907 9 7 0 3.814719 4.262528 11.911968 10 6 0 3.050878 11.702731 5.498305 11 6 0 1.451401 12.117211 4.223885 12 6 0 -0.144338 10.404386 5.144985 13 6 0 -0.083826 9.167762 4.205479 14 6 0 -1.387558 8.322384 4.373126 15 6 0 -1.376791 7.100105 3.447924 16 6 0 -1.519749 7.874608 5.800607 17 6 0 -2.201345 7.297037 8.062450 18 6 0 -0.888212 7.035641 7.764945 19 6 0 3.015736 4.734956 11.210632 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089911 6.416694 10.052586 22 6 0 0.857141 5.851894 10.892021 23 6 0 2.034202 5.314798 10.349164 24 6 0 2.251416 5.349802 8.964341 25 6 0 1.294770 5.913919 8.134131 26 6 0 0.063575 9.644275 2.769433 27 6 0 1.204423 9.322827 2.034225 28 6 0 1.351659 9.799484 0.739532 29 6 0 0.395583 10.598719 0.128778 30 6 0 -0.747996 10.925730 0.851696 31 6 0 -0.893003 10.448033 2.145214 32 1 0 4.024823 11.739415 5.967470 33 1 0 0.788530 12.504027 3.463089 34 1 0 0.848974 7.941035 5.352921 35 1 0 -2.242247 8.957264 4.125856 36 1 0 -2.739489 7.104877 8.980150 37 1 0 -0.985584 6.851393 10.484967 38 1 0 0.697385 5.831411 11.965105 39 1 0 3.163166 4.933125 8.548626 40 1 0 1.454055 5.936106 7.061425 41 1 0 1.973107 8.705234 2.482056 42 1 0 0.544974 10.954413 -0.884949 43 1 0 -1.528244 11.547345 0.425290 44 1 0 -0.975345 11.056834 4.874950 45 1 0 -0.275455 10.079374 6.178278 46 1 0 -0.498775 6.482914 3.651684 47 1 0 -2.274102 6.495434 3.601927 48 1 0 -1.346555 7.413053 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893706 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621613 4.241520 4.796238 0.000000 5 N 5.414564 3.856535 5.490904 2.828657 0.000000 6 N 5.919713 5.157814 6.042341 3.047503 1.349156 7 N 7.604430 5.265455 5.337844 4.418642 2.190427 8 N 2.553779 5.229446 7.393939 2.726430 4.352927 9 N 9.344760 12.619557 13.021916 8.917801 10.076300 10 C 7.199901 5.798036 5.910356 3.991495 2.080886 11 C 6.558512 3.963118 5.038444 3.755482 1.344683 12 C 4.052312 3.005567 5.794575 2.422961 1.442510 13 C 4.016606 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900326 2.441730 3.831674 15 C 3.744879 3.802752 5.648782 2.947188 5.025300 16 C 1.735204 4.200381 7.172680 2.922229 4.251205 17 C 1.714895 6.302779 9.520073 4.939671 5.875728 18 C 2.541705 6.310711 8.753978 4.025337 5.294818 19 C 8.183995 11.505319 12.133055 7.885010 9.079580 20 C 3.979910 7.584071 9.423501 4.682785 5.989991 21 C 4.700392 8.668150 10.762213 5.995312 6.961772 22 C 6.075004 9.888581 11.538854 6.873703 7.864415 23 C 6.759512 10.151966 11.111029 6.675652 7.918073 24 C 6.290284 9.249938 9.820003 5.528702 7.079065 25 C 4.972987 7.936209 8.906008 4.399564 6.067757 26 C 5.254927 2.375896 3.627928 2.357818 2.957472 27 C 6.423562 3.626350 2.351210 2.647476 3.572290 28 C 7.602562 4.082040 1.346480 4.033906 4.571040 29 C 7.848729 3.620304 2.356024 4.946771 5.044699 30 C 6.926963 2.346885 3.614200 4.797123 4.627078 31 C 5.594286 1.355584 4.073177 3.684670 3.620960 32 H 7.995278 6.872216 6.520299 4.708735 3.122896 33 H 6.727694 3.342515 4.857868 4.248764 2.133473 34 H 4.076000 4.769018 5.747061 0.978935 3.239000 35 H 2.859139 2.265269 6.244622 3.361279 4.105007 36 H 2.450968 7.214964 10.599815 6.001005 6.794075 37 H 4.426846 8.678267 11.294536 6.499054 7.204673 38 H 6.776532 10.749978 12.579432 7.892441 8.703908 39 H 7.115614 9.692777 9.656664 5.724393 7.419423 40 H 4.911228 7.321539 7.913937 3.566885 5.595370 41 H 6.561539 4.514795 2.592937 2.248800 3.694725 42 H 8.887551 4.508484 2.599922 5.991654 6.007346 43 H 7.369018 2.559814 4.514188 5.767159 5.363694 44 H 4.107647 2.313169 6.129204 3.365008 2.072306 45 H 3.473246 3.845170 6.735420 2.717108 2.046701 46 H 4.221818 4.646447 5.538027 2.604615 5.144910 47 H 3.518575 4.379053 6.626817 3.933537 5.938517 48 H 4.646177 3.474806 4.927619 3.338423 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431048 6.391813 0.000000 9 N 9.085148 11.164524 7.616793 0.000000 10 C 1.321610 1.358165 5.711699 9.852672 0.000000 11 C 2.203357 1.322123 5.622929 11.242239 2.086688 12 C 2.430738 3.595058 3.343920 9.959347 3.466979 13 C 3.268104 4.342754 2.936113 9.932267 4.233656 14 C 4.599728 5.839200 2.466886 10.018994 5.691440 15 C 5.704695 6.833711 3.156094 10.326841 6.707644 16 C 4.712095 6.398677 1.304333 8.879887 5.969635 17 C 5.998756 8.002774 2.305024 7.760158 7.319210 18 C 5.209798 7.322971 1.376178 6.856056 6.514278 19 C 8.155804 10.294410 6.471120 1.163372 9.010094 20 C 5.577826 7.807469 2.454856 5.389419 6.800964 21 C 6.465020 8.721718 3.724419 4.831549 7.651681 22 C 7.178008 9.432657 4.867731 3.509080 8.254511 23 C 7.109536 9.314026 5.075016 2.592271 8.085181 24 C 6.310915 8.461222 4.238822 3.509214 7.280952 25 C 5.494693 7.669260 2.858276 4.832110 6.598624 26 C 3.955461 4.229449 4.394130 11.252565 4.539600 27 C 4.283725 4.257607 5.156638 11.401319 4.590555 28 C 5.347329 4.780146 6.511547 12.710148 5.399594 29 C 6.047919 5.251590 7.185709 13.808743 6.091081 30 C 5.820419 5.224356 6.662942 13.694753 6.051955 31 C 4.844077 4.732867 5.331291 12.482492 5.326508 32 H 2.100660 2.150703 6.337822 9.554320 1.081679 33 H 3.230893 2.150493 6.104619 12.184567 3.146808 34 H 3.245669 4.995463 1.870687 8.083820 4.361178 35 H 5.084544 6.084250 3.317759 10.924785 6.118692 36 H 6.862825 8.894419 3.349041 7.722185 8.172629 37 H 6.827093 9.044427 4.066044 5.637505 8.043339 38 H 7.998370 10.238889 5.828089 3.490270 9.046040 39 H 6.583334 8.611398 4.881049 3.490887 7.425943 40 H 5.112957 7.166219 2.511534 5.648129 6.184428 41 H 4.070502 4.330618 4.901802 10.585481 4.386837 42 H 6.984911 5.956882 8.262009 14.806540 6.898223 43 H 6.625578 5.913558 7.425713 14.613677 6.835787 44 H 3.262949 3.967109 4.052267 10.891599 4.125073 45 H 2.528184 4.201303 2.746054 9.134573 3.763262 46 H 5.591814 6.854568 2.958827 9.579594 6.576970 47 H 6.618227 7.837110 3.472623 10.541175 7.685545 48 H 6.028580 6.809862 4.157302 11.270442 6.879825 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325134 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811380 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953196 2.505703 1.501892 2.481009 17 C 7.163185 4.732705 4.781184 3.914677 4.691750 18 C 6.620819 4.331972 4.226437 3.661897 4.345058 19 C 10.283942 8.883725 8.850379 8.888764 9.227559 20 C 7.323157 5.299769 5.225424 4.916013 5.463377 21 C 8.297306 6.323701 6.461971 6.129584 6.763480 22 C 9.169045 7.399768 7.522649 7.323796 7.871662 23 C 9.172324 7.598251 7.554881 7.514456 7.902487 24 C 8.301191 6.773178 6.532759 6.569447 6.830688 25 C 7.334534 5.583038 5.284158 5.209678 5.523116 26 C 3.186990 2.502847 1.520204 2.534761 3.001301 27 C 3.558678 3.558897 2.529422 3.631764 3.688049 28 C 4.185991 4.691687 3.804271 4.784155 4.697496 29 C 4.493381 5.048922 4.347064 5.135736 5.137932 30 C 4.198647 4.366754 3.844404 4.425711 4.665961 31 C 3.550107 3.092092 2.557060 3.118744 3.624876 32 H 3.131345 4.454289 5.157423 6.596355 7.553061 33 H 1.080664 2.847369 3.527438 4.801007 5.821617 34 H 4.367847 2.664208 1.921353 2.471336 3.047984 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081405 5.685952 5.839993 4.953252 5.697586 37 H 8.536327 6.468915 6.753569 6.299206 7.052295 38 H 10.000316 8.254371 8.482531 8.257729 8.857436 39 H 8.558307 7.242862 6.880264 7.044924 7.164088 40 H 6.801301 5.117922 4.578766 4.582143 4.735606 41 H 3.866230 3.802878 2.723067 3.875150 3.838119 42 H 5.317321 6.094078 5.431388 6.189476 6.109228 43 H 4.861312 5.049462 4.694528 5.099566 5.379331 44 H 2.727156 1.090495 2.193534 2.810509 4.225313 45 H 3.309753 1.091109 2.181672 2.753609 4.188534 46 H 5.989649 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716914 3.032128 2.500736 3.716767 1.403224 22 C 5.971891 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451130 2.424764 25 C 4.148632 3.760449 2.481928 3.717060 1.403020 26 C 3.850539 6.217348 5.715418 10.201495 6.704822 27 C 4.868683 7.214054 6.515481 10.418054 7.307862 28 C 6.128997 8.515351 7.874787 11.750001 8.692424 29 C 6.577151 8.977098 8.523773 12.808451 9.494578 30 C 5.864867 8.202110 7.933818 12.641160 9.044729 31 C 4.514114 6.830389 6.574635 11.406108 7.713062 32 H 6.760684 7.930248 7.035220 8.807465 7.110777 33 H 5.676589 7.563479 7.156862 11.195683 8.010057 34 H 2.411573 4.130463 3.107316 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824472 2.746864 2.727993 4.584371 2.163250 38 H 6.862316 5.077540 4.648186 2.673236 3.408985 39 H 6.175242 5.882382 4.631241 2.673440 3.409785 40 H 3.767089 4.026926 2.681442 4.593204 2.153046 41 H 4.889045 7.109843 6.235672 9.645632 6.838940 42 H 7.644929 10.048613 9.603721 13.823509 10.567167 43 H 6.510230 8.766093 8.639192 13.541787 9.826111 44 H 3.358538 5.079302 4.952742 9.799782 6.063228 45 H 2.559667 3.873055 3.486731 8.044832 4.416087 46 H 2.756277 4.797540 4.168462 8.517325 5.049756 47 H 2.702843 4.532563 4.420773 9.432606 5.596546 48 H 3.435154 5.726781 5.396694 10.188778 6.502492 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967757 8.999352 8.948746 7.848951 6.649164 27 C 8.626414 9.519902 9.267742 8.056527 6.988395 28 C 10.012710 10.904176 10.626538 9.394505 8.353499 29 C 10.779935 11.772544 11.621583 10.443296 9.318882 30 C 10.267466 11.363469 11.376515 10.290892 9.073313 31 C 8.911969 10.034647 10.110560 9.076334 7.823789 32 H 7.870868 8.303512 8.027298 7.276906 6.788520 33 H 9.013809 9.972192 10.032683 9.142579 8.093481 34 H 5.029112 5.919984 5.767524 4.660868 3.470311 35 H 6.798027 8.064151 8.383623 7.524476 6.151318 36 H 2.940065 4.261569 5.278893 5.290527 4.290615 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173517 8.950667 8.566807 7.304547 6.340152 42 H 11.858484 12.838621 12.658134 11.460023 10.359178 43 H 11.003509 12.152394 12.248222 11.207621 9.956461 44 H 7.008766 8.164224 8.485008 7.726922 6.498096 45 H 5.334783 6.432242 6.740326 6.042854 4.862302 46 H 6.414288 7.393184 7.255116 6.088663 4.861367 47 H 6.810866 7.960170 8.092008 7.109731 5.797920 48 H 7.817831 8.910149 8.888494 7.764001 6.487886 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385281 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505319 5.409710 6.183888 6.968709 7.043652 33 H 3.030660 3.512072 3.879360 3.860342 3.416331 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762007 4.048221 5.009260 5.062525 4.102166 36 H 7.271775 8.289729 9.586771 10.019102 9.199822 37 H 8.272266 9.072990 10.446408 11.099582 10.462150 38 H 9.974970 10.538949 11.924226 12.763893 12.310528 39 H 8.074742 8.095899 9.377897 10.519140 10.509578 40 H 5.839961 6.066707 7.409622 8.421515 8.264751 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961397 4.031805 45 H 3.453183 4.464927 5.683819 6.108720 5.414064 46 H 3.329986 3.685399 4.785851 5.490956 5.257438 47 H 4.009112 4.748891 5.679453 6.002243 5.433257 48 H 2.665061 3.207687 3.966853 4.283287 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361000 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989125 4.939232 0.000000 35 H 2.822374 7.099865 4.712155 3.477652 0.000000 36 H 7.829595 8.735623 8.487385 5.170398 5.219459 37 H 9.082724 8.330949 9.187302 5.557951 6.815584 38 H 10.966896 9.052512 10.808163 6.942224 8.936791 39 H 9.373922 7.330102 9.424444 4.961404 8.060588 40 H 7.073563 6.440805 7.518546 2.702748 5.604249 41 H 3.371261 5.056075 4.098351 3.176404 4.531535 42 H 3.392062 7.725363 4.622344 6.934255 6.071686 43 H 2.137792 7.847879 3.938389 6.552723 4.573019 44 H 2.798013 5.163448 2.683090 3.642087 2.564055 45 H 4.096691 4.614387 3.792526 2.553047 3.056115 46 H 4.259934 7.311402 6.160075 2.614718 3.063811 47 H 4.433112 8.530626 6.745530 3.861262 2.517165 48 H 3.079325 7.764582 5.621798 3.716569 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726921 2.462430 0.000000 39 H 6.304289 4.964000 4.308053 0.000000 40 H 4.757452 4.302352 4.962821 2.477660 0.000000 41 H 8.185043 8.731389 9.990723 7.242121 5.376625 42 H 11.087236 12.184103 13.834460 11.493615 9.442176 43 H 9.715362 11.115014 13.068767 11.478058 9.187948 44 H 5.965135 7.011286 8.965120 8.253665 6.074908 45 H 4.771748 5.428786 7.244238 6.627710 4.575787 46 H 5.813792 6.860503 8.424264 6.308066 3.967225 47 H 5.432613 7.011649 8.900192 7.514953 5.116652 48 H 6.732036 8.111480 9.907128 8.017530 5.634203 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958045 4.510628 0.000000 45 H 4.539422 7.164354 6.068054 1.773115 0.000000 46 H 3.523768 6.454824 6.092445 4.758596 4.400917 47 H 4.916921 6.925441 6.014077 4.910572 4.845286 48 H 3.563209 5.188125 4.585722 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8430665624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7886579426 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000011 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1096 307. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3335 928. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000310 -0.000002986 -0.000001819 2 9 -0.000000579 -0.000001598 -0.000000987 3 9 0.000002128 0.000002577 0.000001284 4 8 0.000000636 0.000000867 0.000000420 5 7 -0.000002138 0.000000562 0.000000904 6 7 -0.000002329 0.000001473 0.000001207 7 7 -0.000002645 0.000002158 0.000001865 8 7 0.000000409 -0.000000920 -0.000000690 9 7 0.000000154 0.000002050 0.000001284 10 6 -0.000002742 0.000002399 0.000001888 11 6 -0.000002452 0.000001038 0.000001167 12 6 -0.000001311 -0.000000333 -0.000000007 13 6 0.000000011 -0.000000175 -0.000000130 14 6 0.000000784 -0.000001234 -0.000000989 15 6 0.000002249 -0.000001201 -0.000001128 16 6 0.000000443 -0.000001739 -0.000001020 17 6 -0.000000345 -0.000002565 -0.000001602 18 6 0.000000048 -0.000001324 -0.000000847 19 6 0.000000100 0.000001486 0.000000882 20 6 0.000000040 -0.000000611 -0.000000472 21 6 -0.000000711 -0.000001038 -0.000000529 22 6 -0.000000677 -0.000000328 -0.000000093 23 6 0.000000177 0.000000713 0.000000466 24 6 0.000000809 0.000001135 0.000000627 25 6 0.000000770 0.000000473 0.000000126 26 6 0.000000553 0.000000123 0.000000024 27 6 0.000001169 0.000001203 0.000000596 28 6 0.000001403 0.000001596 0.000000699 29 6 0.000001127 0.000000785 0.000000348 30 6 0.000000437 -0.000000275 -0.000000213 31 6 0.000000191 -0.000000529 -0.000000501 32 1 -0.000003011 0.000003063 0.000002443 33 1 -0.000002348 0.000000711 0.000000768 34 1 0.000000577 0.000000446 0.000000175 35 1 0.000000352 -0.000002029 -0.000001316 36 1 -0.000000710 -0.000003101 -0.000001877 37 1 -0.000001278 -0.000001859 -0.000000948 38 1 -0.000001220 -0.000000619 -0.000000173 39 1 0.000001397 0.000001984 0.000001016 40 1 0.000001348 0.000000728 0.000000262 41 1 0.000001465 0.000001811 0.000000923 42 1 0.000001353 0.000001080 0.000000470 43 1 0.000000145 -0.000000877 -0.000000568 44 1 -0.000001859 -0.000001077 -0.000000293 45 1 -0.000001687 -0.000000631 -0.000000149 46 1 0.000002735 -0.000000457 -0.000000737 47 1 0.000002742 -0.000001958 -0.000001695 48 1 0.000002600 -0.000000998 -0.000001062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003101 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 0.000000038 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= -4.09D-12 DEPred=-1.12D-11 R= 3.67D-01 Trust test= 3.67D-01 RLast= 6.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-2.03378397D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278081D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 -0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89459 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 -0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 -0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09593 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00000 -0.00000 2.59040 D16 0.54158 -0.00000 0.00000 -0.00000 -0.00000 0.54157 D17 1.48100 0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94594 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06660 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09438 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11688 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 -0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 -0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33833 0.00000 0.00000 0.00000 0.00000 2.33833 D64 -0.80525 0.00000 0.00000 0.00000 0.00000 -0.80525 D65 -1.81010 0.00000 0.00000 0.00000 0.00000 -1.81010 D66 1.32950 0.00000 0.00000 0.00000 0.00000 1.32951 D67 0.27574 0.00000 0.00000 0.00000 0.00000 0.27574 D68 -2.86784 0.00000 0.00000 0.00000 0.00000 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00001 0.00001 2.85479 D74 -0.28468 0.00000 0.00000 0.00001 0.00001 -0.28466 D75 -0.29985 0.00000 0.00000 0.00002 0.00002 -0.29983 D76 2.84389 0.00000 0.00000 0.00002 0.00002 2.84391 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 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 0.000012 0.000004 NO Predicted change in Energy=-4.006795D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995286 7.984988 6.706999 2 9 0 -2.013256 10.796958 2.824107 3 9 0 2.465002 9.474907 0.055338 4 8 0 1.049348 8.394185 4.508634 5 7 0 1.082632 11.161256 5.094714 6 7 0 2.109830 10.877145 5.921980 7 7 0 2.698300 12.493213 4.451690 8 7 0 -0.529510 7.361455 6.476906 9 7 0 3.814725 4.262545 11.911970 10 6 0 3.050886 11.702715 5.498307 11 6 0 1.451411 12.117201 4.223885 12 6 0 -0.144337 10.404385 5.144986 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387561 8.322386 4.373126 15 6 0 -1.376798 7.100108 3.447923 16 6 0 -1.519751 7.874608 5.800606 17 6 0 -2.201348 7.297031 8.062448 18 6 0 -0.888214 7.035639 7.764944 19 6 0 3.015740 4.734969 11.210634 20 6 0 0.111599 6.450097 8.664308 21 6 0 -0.089920 6.416678 10.052584 22 6 0 0.857134 5.851881 10.892020 23 6 0 2.034205 5.314807 10.349165 24 6 0 2.251428 5.349828 8.964344 25 6 0 1.294780 5.913941 8.134133 26 6 0 0.063572 9.644276 2.769432 27 6 0 1.204419 9.322826 2.034224 28 6 0 1.351656 9.799483 0.739531 29 6 0 0.395581 10.598720 0.128777 30 6 0 -0.747997 10.925733 0.851695 31 6 0 -0.893005 10.448036 2.145213 32 1 0 4.024831 11.739393 5.967472 33 1 0 0.788544 12.504020 3.463088 34 1 0 0.848972 7.941035 5.352919 35 1 0 -2.242250 8.957268 4.125859 36 1 0 -2.739493 7.104871 8.980147 37 1 0 -0.985602 6.851359 10.484964 38 1 0 0.697370 5.831385 11.965103 39 1 0 3.163186 4.933167 8.548631 40 1 0 1.454072 5.936141 7.061428 41 1 0 1.973102 8.705231 2.482055 42 1 0 0.544973 10.954414 -0.884950 43 1 0 -1.528244 11.547350 0.425291 44 1 0 -0.975342 11.056836 4.874953 45 1 0 -0.275453 10.079372 6.178278 46 1 0 -0.498782 6.482917 3.651680 47 1 0 -2.274109 6.495438 3.601927 48 1 0 -1.346565 7.413058 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893712 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621614 4.241521 4.796236 0.000000 5 N 5.414569 3.856539 5.490904 2.828653 0.000000 6 N 5.919715 5.157818 6.042343 3.047501 1.349156 7 N 7.604435 5.265460 5.337838 4.418633 2.190427 8 N 2.553779 5.229448 7.393938 2.726430 4.352923 9 N 9.344761 12.619556 13.021913 8.917800 10.076286 10 C 7.199904 5.798041 5.910356 3.991489 2.080886 11 C 6.558518 3.963123 5.038439 3.755475 1.344683 12 C 4.052317 3.005571 5.794575 2.422959 1.442509 13 C 4.016608 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744876 3.802753 5.648781 2.947190 5.025300 16 C 1.735205 4.200385 7.172679 2.922229 4.251204 17 C 1.714895 6.302784 9.520072 4.939673 5.875730 18 C 2.541705 6.310714 8.753977 4.025338 5.294816 19 C 8.183996 11.505319 12.133052 7.885009 9.079567 20 C 3.979910 7.584073 9.423500 4.682786 5.989985 21 C 4.700392 8.668158 10.762217 5.995319 6.961779 22 C 6.075004 9.888587 11.538858 6.873709 7.864417 23 C 6.759513 10.151967 11.111026 6.675651 7.918062 24 C 6.290285 9.249934 9.819994 5.528695 7.079041 25 C 4.972989 7.936205 8.906000 4.399556 6.067733 26 C 5.254929 2.375896 3.627928 2.357817 2.957473 27 C 6.423563 3.626350 2.351210 2.647475 3.572290 28 C 7.602564 4.082040 1.346480 4.033905 4.571041 29 C 7.848731 3.620304 2.356024 4.946770 5.044702 30 C 6.926967 2.346885 3.614200 4.797122 4.627081 31 C 5.594290 1.355584 4.073177 3.684670 3.620963 32 H 7.995280 6.872221 6.520299 4.708729 3.122896 33 H 6.727702 3.342520 4.857860 4.248756 2.133473 34 H 4.076002 4.769019 5.747059 0.978935 3.238995 35 H 2.859139 2.265272 6.244623 3.361279 4.105008 36 H 2.450967 7.214968 10.599814 6.001007 6.794078 37 H 4.426845 8.678280 11.294546 6.499066 7.204692 38 H 6.776531 10.749987 12.579439 7.892450 8.703918 39 H 7.115616 9.692769 9.656650 5.724380 7.419389 40 H 4.911231 7.321531 7.913921 3.566867 5.595334 41 H 6.561539 4.514795 2.592937 2.248798 3.694724 42 H 8.887554 4.508484 2.599922 5.991653 6.007349 43 H 7.369023 2.559813 4.514188 5.767159 5.363698 44 H 4.107653 2.313174 6.129205 3.365007 2.072307 45 H 3.473252 3.845173 6.735419 2.717106 2.046700 46 H 4.221815 4.646446 5.538023 2.604616 5.144908 47 H 3.518569 4.379055 6.626817 3.933538 5.938516 48 H 4.646174 3.474805 4.927620 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431041 6.391807 0.000000 9 N 9.085130 11.164501 7.616794 0.000000 10 C 1.321610 1.358164 5.711692 9.852648 0.000000 11 C 2.203357 1.322124 5.622924 11.242221 2.086688 12 C 2.430738 3.595059 3.343918 9.959340 3.466979 13 C 3.268104 4.342751 2.936113 9.932266 4.233654 14 C 4.599726 5.839198 2.466887 10.018995 5.691438 15 C 5.704694 6.833707 3.156096 10.326848 6.707641 16 C 4.712093 6.398675 1.304333 8.879888 5.969633 17 C 5.998755 8.002776 2.305024 7.760159 7.319209 18 C 5.209793 7.322967 1.376178 6.856057 6.514272 19 C 8.155786 10.294389 6.471121 1.163372 9.010072 20 C 5.577817 7.807460 2.454857 5.389419 6.800953 21 C 6.465025 8.721723 3.724421 4.831549 7.651685 22 C 7.178009 9.432657 4.867732 3.509079 8.254510 23 C 7.109521 9.314008 5.075017 2.592271 8.085161 24 C 6.310884 8.461188 4.238822 3.509214 7.280915 25 C 5.494663 7.669229 2.858274 4.832110 6.598590 26 C 3.955463 4.229447 4.394130 11.252563 4.539600 27 C 4.283728 4.257603 5.156637 11.401316 4.590554 28 C 5.347332 4.780143 6.511547 12.710145 5.399595 29 C 6.047923 5.251590 7.185710 13.808740 6.091084 30 C 5.820423 5.224358 6.662943 13.694751 6.051959 31 C 4.844080 4.732869 5.331292 12.482490 5.326512 32 H 2.100660 2.150703 6.337814 9.554291 1.081679 33 H 3.230893 2.150493 6.104616 12.184552 3.146808 34 H 3.245663 4.995453 1.870688 8.083819 4.361169 35 H 5.084543 6.084251 3.317759 10.924784 6.118692 36 H 6.862825 8.894422 3.349041 7.722187 8.172629 37 H 6.827112 9.044448 4.066047 5.637504 8.043359 38 H 7.998379 10.238898 5.828091 3.490270 9.046049 39 H 6.583291 8.611349 4.881048 3.490887 7.425891 40 H 5.112913 7.166173 2.511531 5.648129 6.184379 41 H 4.070502 4.330610 4.901800 10.585478 4.386834 42 H 6.984915 5.956883 8.262009 14.806538 6.898226 43 H 6.625583 5.913563 7.425715 14.613676 6.835793 44 H 3.262949 3.967112 4.052266 10.891591 4.125074 45 H 2.528182 4.201303 2.746050 9.134564 3.763261 46 H 5.591812 6.854562 2.958830 9.579603 6.576965 47 H 6.618226 7.837107 3.472624 10.541182 7.685542 48 H 6.028581 6.809860 4.157304 11.270449 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325131 1.554211 0.000000 14 C 4.741589 2.544817 1.562845 0.000000 15 C 5.811378 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953197 2.505704 1.501892 2.481009 17 C 7.163188 4.732708 4.781185 3.914677 4.691748 18 C 6.620817 4.331971 4.226438 3.661897 4.345060 19 C 10.283926 8.883718 8.850378 8.888765 9.227565 20 C 7.323150 5.299766 5.225424 4.916014 5.463379 21 C 8.297313 6.323708 6.461976 6.129587 6.763481 22 C 9.169047 7.399772 7.522653 7.323798 7.871664 23 C 9.172310 7.598245 7.554880 7.514457 7.902493 24 C 8.301164 6.773163 6.532752 6.569447 6.830696 25 C 7.334508 5.583023 5.284150 5.209677 5.523123 26 C 3.186988 2.502848 1.520204 2.534762 3.001301 27 C 3.558673 3.558898 2.529422 3.631763 3.688048 28 C 4.185988 4.691688 3.804271 4.784155 4.697496 29 C 4.493381 5.048924 4.347065 5.135737 5.137932 30 C 4.198650 4.366756 3.844404 4.425713 4.665961 31 C 3.550109 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596352 7.553058 33 H 1.080664 2.847370 3.527435 4.801007 5.821615 34 H 4.367839 2.664206 1.921353 2.471337 3.047987 35 H 4.861885 2.744815 2.170122 1.093028 2.158158 36 H 8.081409 5.685955 5.839994 4.953252 5.697584 37 H 8.536348 6.468931 6.753580 6.299210 7.052294 38 H 10.000326 8.254380 8.482538 8.257732 8.857437 39 H 8.558267 7.242839 6.880252 7.044923 7.164098 40 H 6.801262 5.117897 4.578752 4.582141 4.735617 41 H 3.866222 3.802877 2.723067 3.875150 3.838119 42 H 5.317321 6.094080 5.431388 6.189477 6.109228 43 H 4.861316 5.049465 4.694528 5.099568 5.379331 44 H 2.727159 1.090495 2.193534 2.810511 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989644 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850540 6.217349 5.715419 10.201493 6.704822 27 C 4.868683 7.214054 6.515480 10.418052 7.307861 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977100 8.523774 12.808449 9.494578 30 C 5.864869 8.202113 7.933820 12.641158 9.044730 31 C 4.514116 6.830392 6.574637 11.406107 7.713063 32 H 6.760681 7.930246 7.035212 8.807438 7.110764 33 H 5.676590 7.563484 7.156862 11.195670 8.010052 34 H 2.411574 4.130465 3.107317 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611673 2.942314 37 H 4.824474 2.746861 2.727994 4.584370 2.163250 38 H 6.862317 5.077539 4.648187 2.673236 3.408985 39 H 6.175242 5.882385 4.631241 2.673440 3.409786 40 H 3.767088 4.026930 2.681443 4.593204 2.153046 41 H 4.889044 7.109842 6.235671 9.645629 6.838939 42 H 7.644930 10.048614 9.603722 13.823506 10.567167 43 H 6.510233 8.766097 8.639195 13.541785 9.826112 44 H 3.358540 5.079306 4.952743 9.799775 6.063225 45 H 2.559667 3.873059 3.486730 8.044824 4.416083 46 H 2.756278 4.797539 4.168465 8.517334 5.049761 47 H 2.702842 4.532559 4.420772 9.432612 5.596549 48 H 3.435153 5.726779 5.396695 10.188785 6.502495 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967763 8.999357 8.948745 7.848944 6.649156 27 C 8.626419 9.519906 9.267740 8.056519 6.988387 28 C 10.012715 10.904180 10.626536 9.394497 8.353491 29 C 10.779941 11.772548 11.621582 10.443289 9.318875 30 C 10.267472 11.363473 11.376514 10.290886 9.073307 31 C 8.911975 10.034652 10.110560 9.076328 7.823783 32 H 7.870871 8.303510 8.027275 7.276864 6.788482 33 H 9.013816 9.972195 10.032672 9.142555 8.093459 34 H 5.029118 5.919989 5.767523 4.660861 3.470303 35 H 6.798029 8.064152 8.383623 7.524474 6.151316 36 H 2.940062 4.261568 5.278895 5.290531 4.290619 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413705 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173521 8.950671 8.566805 7.304538 6.340143 42 H 11.858490 12.838625 12.658133 11.460016 10.359171 43 H 11.003515 12.152399 12.248221 11.207615 9.956456 44 H 7.008773 8.164227 8.485002 7.726908 6.498083 45 H 5.334790 6.432246 6.740319 6.042837 4.862285 46 H 6.414291 7.393188 7.255123 6.088674 4.861377 47 H 6.810863 7.960169 8.092013 7.109741 5.797930 48 H 7.817833 8.910152 8.888500 7.764009 6.487893 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505319 5.409710 6.183889 6.968712 7.043657 33 H 3.030656 3.512065 3.879353 3.860339 3.416331 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762009 4.048221 5.009262 5.062527 4.102169 36 H 7.271776 8.289729 9.586772 10.019103 9.199825 37 H 8.272277 9.073000 10.446419 11.099594 10.462162 38 H 9.974978 10.538956 11.924234 12.763901 12.310536 39 H 8.074731 8.095885 9.377884 10.519128 10.509567 40 H 5.839947 6.066692 7.409608 8.421502 8.264740 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740052 3.978428 4.908928 4.961400 4.031808 45 H 3.453184 4.464926 5.683819 6.108721 5.414066 46 H 3.329984 3.685396 4.785848 5.490953 5.257436 47 H 4.009112 4.748891 5.679454 6.002244 5.433259 48 H 2.665062 3.207688 3.966854 4.283288 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361004 0.000000 33 H 2.965041 4.162949 0.000000 34 H 4.428195 4.989116 4.939225 0.000000 35 H 2.822377 7.099864 4.712158 3.477652 0.000000 36 H 7.829597 8.735622 8.487391 5.170400 5.219458 37 H 9.082736 8.330969 9.187323 5.557962 6.815587 38 H 10.966904 9.052521 10.808174 6.942231 8.936792 39 H 9.373911 7.330043 9.424409 4.961393 8.060585 40 H 7.073552 6.440752 7.518512 2.702730 5.604247 41 H 3.371261 5.056072 4.098341 3.176402 4.531535 42 H 3.392062 7.725367 4.622341 6.934254 6.071689 43 H 2.137792 7.847884 3.938392 6.552724 4.573023 44 H 2.798016 5.163449 2.683095 3.642086 2.564057 45 H 4.096693 4.614386 3.792528 2.553044 3.056114 46 H 4.259933 7.311396 6.160070 2.614721 3.063811 47 H 4.433114 8.530622 6.745530 3.861264 2.517166 48 H 3.079325 7.764581 5.621796 3.716573 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324838 0.000000 38 H 4.726918 2.462429 0.000000 39 H 6.304294 4.963999 4.308053 0.000000 40 H 4.757458 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731399 9.990730 7.242107 5.376608 42 H 11.087238 12.184115 13.834468 11.493602 9.442164 43 H 9.715365 11.115026 13.068775 11.478047 9.187938 44 H 5.965138 7.011302 8.965128 8.253644 6.074887 45 H 4.771752 5.428804 7.244247 6.627686 4.575760 46 H 5.813792 6.860503 8.424267 6.308079 3.967240 47 H 5.432609 7.011641 8.900188 7.514967 5.116669 48 H 6.732034 8.111480 9.907130 8.017540 5.634213 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958048 4.510632 0.000000 45 H 4.539420 7.164356 6.068057 1.773115 0.000000 46 H 3.523765 6.454822 6.092443 4.758597 4.400916 47 H 4.916920 6.925442 6.014079 4.910574 4.845285 48 H 3.563210 5.188125 4.585722 4.419878 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432573656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888487435 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000004 -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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 977. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2564 458. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 977. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2788 2669. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000161 -0.000003031 -0.000001882 2 9 -0.000000480 -0.000001647 -0.000000889 3 9 0.000002111 0.000002590 0.000001285 4 8 0.000000632 0.000000639 0.000000358 5 7 -0.000002000 0.000000799 0.000000754 6 7 -0.000002219 0.000001392 0.000001356 7 7 -0.000002935 0.000002140 0.000001876 8 7 0.000000471 -0.000000844 -0.000000614 9 7 0.000000120 0.000002066 0.000001243 10 6 -0.000002744 0.000002312 0.000001891 11 6 -0.000002379 0.000001164 0.000001032 12 6 -0.000001494 -0.000000364 0.000000007 13 6 0.000000165 -0.000000204 -0.000000135 14 6 0.000000781 -0.000001339 -0.000000952 15 6 0.000002321 -0.000001151 -0.000001134 16 6 0.000000347 -0.000001590 -0.000001135 17 6 -0.000000356 -0.000002509 -0.000001522 18 6 -0.000000002 -0.000001420 -0.000000848 19 6 0.000000279 0.000001375 0.000001055 20 6 0.000000039 -0.000000665 -0.000000392 21 6 -0.000000680 -0.000000990 -0.000000570 22 6 -0.000000738 -0.000000272 -0.000000071 23 6 0.000000016 0.000000793 0.000000412 24 6 0.000000818 0.000001141 0.000000464 25 6 0.000000748 0.000000442 0.000000153 26 6 0.000000447 0.000000162 0.000000003 27 6 0.000001182 0.000001244 0.000000568 28 6 0.000001465 0.000001522 0.000000749 29 6 0.000001117 0.000000822 0.000000317 30 6 0.000000446 -0.000000264 -0.000000257 31 6 0.000000136 -0.000000616 -0.000000349 32 1 -0.000003030 0.000003078 0.000002466 33 1 -0.000002302 0.000000661 0.000000839 34 1 0.000000530 0.000000462 0.000000194 35 1 0.000000354 -0.000001988 -0.000001346 36 1 -0.000000683 -0.000003131 -0.000001860 37 1 -0.000001277 -0.000001830 -0.000000949 38 1 -0.000001204 -0.000000610 -0.000000173 39 1 0.000001404 0.000001944 0.000001018 40 1 0.000001340 0.000000709 0.000000233 41 1 0.000001446 0.000001831 0.000000903 42 1 0.000001354 0.000001085 0.000000455 43 1 0.000000136 -0.000000871 -0.000000579 44 1 -0.000001847 -0.000000997 -0.000000375 45 1 -0.000001730 -0.000000624 -0.000000089 46 1 0.000002716 -0.000000453 -0.000000740 47 1 0.000002734 -0.000001962 -0.000001699 48 1 0.000002603 -0.000000999 -0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003131 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 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= 4.68D-11 DEPred=-4.01D-12 R=-1.17D+01 Trust test=-1.17D+01 RLast= 3.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-2.55809432D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278073D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001684 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 -0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 -0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 -0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 -0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09593 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59041 D16 0.54157 0.00000 0.00000 0.00000 0.00000 0.54158 D17 1.48099 0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 -0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94594 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06660 0.00000 0.00000 0.00000 0.00000 3.06660 D34 -1.09438 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11688 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14163 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86784 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28468 D75 -0.29983 -0.00000 0.00000 -0.00002 -0.00002 -0.29985 D76 2.84391 -0.00000 0.00000 -0.00002 -0.00002 2.84388 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.475896D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995281 7.984995 6.707001 2 9 0 -2.013257 10.796951 2.824105 3 9 0 2.465009 9.474914 0.055341 4 8 0 1.049351 8.394186 4.508636 5 7 0 1.082625 11.161261 5.094713 6 7 0 2.109825 10.877155 5.921979 7 7 0 2.698284 12.493232 4.451694 8 7 0 -0.529508 7.361452 6.476906 9 7 0 3.814719 4.262526 11.911966 10 6 0 3.050875 11.702733 5.498308 11 6 0 1.451399 12.117212 4.223887 12 6 0 -0.144340 10.404385 5.144985 13 6 0 -0.083827 9.167761 4.205479 14 6 0 -1.387558 8.322382 4.373125 15 6 0 -1.376789 7.100103 3.447923 16 6 0 -1.519749 7.874607 5.800606 17 6 0 -2.201344 7.297039 8.062450 18 6 0 -0.888211 7.035641 7.764944 19 6 0 3.015736 4.734954 11.210630 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089907 6.416702 10.052586 22 6 0 0.857146 5.851901 10.892021 23 6 0 2.034202 5.314797 10.349163 24 6 0 2.251412 5.349793 8.964339 25 6 0 1.294766 5.913911 8.134129 26 6 0 0.063575 9.644275 2.769433 27 6 0 1.204424 9.322829 2.034226 28 6 0 1.351661 9.799486 0.739533 29 6 0 0.395584 10.598720 0.128778 30 6 0 -0.747996 10.925729 0.851695 31 6 0 -0.893003 10.448032 2.145213 32 1 0 4.024820 11.739417 5.967474 33 1 0 0.788528 12.504028 3.463091 34 1 0 0.848974 7.941035 5.352921 35 1 0 -2.242248 8.957262 4.125855 36 1 0 -2.739488 7.104881 8.980151 37 1 0 -0.985577 6.851407 10.484967 38 1 0 0.697393 5.831424 11.965106 39 1 0 3.163158 4.933110 8.548623 40 1 0 1.454048 5.936093 7.061422 41 1 0 1.973109 8.705237 2.482058 42 1 0 0.544976 10.954414 -0.884949 43 1 0 -1.528244 11.547344 0.425289 44 1 0 -0.975347 11.056833 4.874949 45 1 0 -0.275458 10.079374 6.178277 46 1 0 -0.498773 6.482914 3.651684 47 1 0 -2.274100 6.495432 3.601926 48 1 0 -1.346553 7.413052 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893704 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621612 4.241520 4.796238 0.000000 5 N 5.414560 3.856536 5.490903 2.828657 0.000000 6 N 5.919709 5.157814 6.042340 3.047503 1.349156 7 N 7.604426 5.265456 5.337843 4.418642 2.190427 8 N 2.553779 5.229446 7.393939 2.726430 4.352928 9 N 9.344760 12.619557 13.021915 8.917801 10.076300 10 C 7.199897 5.798037 5.910356 3.991495 2.080886 11 C 6.558508 3.963119 5.038444 3.755482 1.344683 12 C 4.052309 3.005568 5.794574 2.422961 1.442510 13 C 4.016605 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900327 2.441730 3.831674 15 C 3.744881 3.802752 5.648783 2.947188 5.025300 16 C 1.735204 4.200381 7.172680 2.922229 4.251204 17 C 1.714895 6.302778 9.520073 4.939670 5.875724 18 C 2.541705 6.310711 8.753977 4.025337 5.294816 19 C 8.183995 11.505319 12.133054 7.885009 9.079581 20 C 3.979910 7.584071 9.423501 4.682784 5.989990 21 C 4.700392 8.668148 10.762210 5.995309 6.961766 22 C 6.075005 9.888579 11.538851 6.873700 7.864409 23 C 6.759512 10.151967 11.111028 6.675651 7.918073 24 C 6.290283 9.249941 9.820005 5.528704 7.079070 25 C 4.972987 7.936211 8.906010 4.399567 6.067762 26 C 5.254927 2.375896 3.627928 2.357818 2.957472 27 C 6.423562 3.626350 2.351210 2.647476 3.572289 28 C 7.602562 4.082040 1.346480 4.033906 4.571040 29 C 7.848729 3.620304 2.356024 4.946771 5.044699 30 C 6.926963 2.346885 3.614200 4.797123 4.627078 31 C 5.594286 1.355584 4.073177 3.684670 3.620961 32 H 7.995273 6.872217 6.520298 4.708735 3.122896 33 H 6.727691 3.342516 4.857867 4.248764 2.133473 34 H 4.075999 4.769018 5.747061 0.978935 3.239001 35 H 2.859139 2.265269 6.244622 3.361279 4.105007 36 H 2.450968 7.214963 10.599814 6.001004 6.794071 37 H 4.426846 8.678263 11.294531 6.499048 7.204661 38 H 6.776532 10.749975 12.579427 7.892437 8.703900 39 H 7.115614 9.692781 9.656668 5.724397 7.419433 40 H 4.911227 7.321544 7.913942 3.566892 5.595381 41 H 6.561539 4.514795 2.592937 2.248800 3.694724 42 H 8.887551 4.508484 2.599922 5.991654 6.007346 43 H 7.369018 2.559814 4.514188 5.767159 5.363695 44 H 4.107643 2.313170 6.129203 3.365008 2.072306 45 H 3.473242 3.845170 6.735420 2.717108 2.046701 46 H 4.221820 4.646447 5.538028 2.604615 5.144909 47 H 3.518578 4.379053 6.626818 3.933537 5.938517 48 H 4.646179 3.474806 4.927620 3.338423 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431048 6.391814 0.000000 9 N 9.085149 11.164525 7.616793 0.000000 10 C 1.321610 1.358164 5.711699 9.852672 0.000000 11 C 2.203357 1.322123 5.622929 11.242239 2.086688 12 C 2.430738 3.595059 3.343921 9.959348 3.466979 13 C 3.268104 4.342754 2.936113 9.932267 4.233656 14 C 4.599727 5.839200 2.466886 10.018994 5.691440 15 C 5.704695 6.833711 3.156093 10.326840 6.707644 16 C 4.712094 6.398676 1.304333 8.879887 5.969634 17 C 5.998751 8.002770 2.305024 7.760158 7.319205 18 C 5.209795 7.322969 1.376178 6.856057 6.514276 19 C 8.155804 10.294410 6.471120 1.163372 9.010094 20 C 5.577824 7.807467 2.454856 5.389419 6.800963 21 C 6.465012 8.721710 3.724419 4.831549 7.651672 22 C 7.178001 9.432650 4.867730 3.509080 8.254503 23 C 7.109536 9.314025 5.075016 2.592271 8.085180 24 C 6.310922 8.461228 4.238823 3.509214 7.280958 25 C 5.494699 7.669267 2.858276 4.832110 6.598631 26 C 3.955461 4.229450 4.394130 11.252565 4.539600 27 C 4.283725 4.257608 5.156638 11.401318 4.590554 28 C 5.347329 4.780146 6.511547 12.710147 5.399594 29 C 6.047919 5.251590 7.185709 13.808742 6.091081 30 C 5.820419 5.224357 6.662942 13.694752 6.051956 31 C 4.844077 4.732868 5.331291 12.482492 5.326509 32 H 2.100660 2.150703 6.337822 9.554320 1.081679 33 H 3.230893 2.150493 6.104620 12.184568 3.146808 34 H 3.245670 4.995463 1.870687 8.083820 4.361179 35 H 5.084543 6.084251 3.317759 10.924785 6.118692 36 H 6.862820 8.894414 3.349041 7.722185 8.172623 37 H 6.827080 9.044413 4.066043 5.637505 8.043325 38 H 7.998359 10.238877 5.828088 3.490270 9.046028 39 H 6.583346 8.611410 4.881050 3.490887 7.425956 40 H 5.112971 7.166232 2.511534 5.648130 6.184442 41 H 4.070501 4.330618 4.901801 10.585480 4.386836 42 H 6.984911 5.956882 8.262009 14.806540 6.898223 43 H 6.625579 5.913559 7.425713 14.613678 6.835788 44 H 3.262949 3.967109 4.052268 10.891600 4.125073 45 H 2.528184 4.201302 2.746054 9.134574 3.763262 46 H 5.591813 6.854569 2.958826 9.579592 6.576970 47 H 6.618227 7.837111 3.472622 10.541174 7.685545 48 H 6.028580 6.809863 4.157301 11.270440 6.879825 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325134 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953196 2.505703 1.501892 2.481009 17 C 7.163181 4.732702 4.781182 3.914677 4.691752 18 C 6.620818 4.331970 4.226436 3.661897 4.345058 19 C 10.283942 8.883726 8.850379 8.888763 9.227558 20 C 7.323156 5.299768 5.225424 4.916013 5.463376 21 C 8.297299 6.323696 6.461968 6.129583 6.763481 22 C 9.169039 7.399764 7.522646 7.323795 7.871662 23 C 9.172323 7.598251 7.554881 7.514455 7.902486 24 C 8.301197 6.773182 6.532761 6.569447 6.830686 25 C 7.334540 5.583043 5.284160 5.209678 5.523113 26 C 3.186990 2.502847 1.520204 2.534761 3.001301 27 C 3.558678 3.558897 2.529422 3.631764 3.688049 28 C 4.185991 4.691687 3.804272 4.784155 4.697498 29 C 4.493381 5.048922 4.347064 5.135737 5.137933 30 C 4.198648 4.366754 3.844404 4.425712 4.665961 31 C 3.550108 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596355 7.553061 33 H 1.080664 2.847369 3.527438 4.801007 5.821618 34 H 4.367847 2.664208 1.921353 2.471336 3.047983 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081400 5.685949 5.839991 4.953252 5.697588 37 H 8.536315 6.468906 6.753564 6.299204 7.052296 38 H 10.000307 8.254365 8.482527 8.257728 8.857436 39 H 8.558317 7.242869 6.880268 7.044925 7.164085 40 H 6.801313 5.117931 4.578772 4.582144 4.735603 41 H 3.866229 3.802878 2.723067 3.875151 3.838120 42 H 5.317321 6.094078 5.431388 6.189476 6.109229 43 H 4.861313 5.049463 4.694528 5.099566 5.379331 44 H 2.727156 1.090495 2.193534 2.810510 4.225313 45 H 3.309752 1.091109 2.181672 2.753608 4.188534 46 H 5.989650 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590448 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032128 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451131 2.424764 25 C 4.148633 3.760448 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201495 6.704822 27 C 4.868683 7.214053 6.515480 10.418054 7.307862 28 C 6.128997 8.515351 7.874787 11.750000 8.692423 29 C 6.577152 8.977098 8.523772 12.808450 9.494577 30 C 5.864867 8.202110 7.933818 12.641160 9.044729 31 C 4.514114 6.830389 6.574634 11.406108 7.713062 32 H 6.760683 7.930243 7.035217 8.807465 7.110775 33 H 5.676589 7.563476 7.156861 11.195684 8.010056 34 H 2.411572 4.130462 3.107315 7.020439 3.705658 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942312 37 H 4.824471 2.746865 2.727993 4.584371 2.163250 38 H 6.862316 5.077541 4.648186 2.673236 3.408985 39 H 6.175243 5.882381 4.631241 2.673440 3.409785 40 H 3.767089 4.026925 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645631 6.838940 42 H 7.644929 10.048612 9.603721 13.823508 10.567166 43 H 6.510230 8.766093 8.639192 13.541787 9.826111 44 H 3.358538 5.079299 4.952742 9.799783 6.063227 45 H 2.559666 3.873052 3.486730 8.044834 4.416087 46 H 2.756277 4.797541 4.168462 8.517324 5.049755 47 H 2.702843 4.532565 4.420773 9.432605 5.596546 48 H 3.435154 5.726782 5.396694 10.188777 6.502491 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967754 8.999349 8.948746 7.848953 6.649166 27 C 8.626411 9.519899 9.267741 8.056529 6.988397 28 C 10.012707 10.904173 10.626537 9.394506 8.353501 29 C 10.779932 11.772541 11.621582 10.443298 9.318884 30 C 10.267463 11.363466 11.376515 10.290894 9.073315 31 C 8.911966 10.034645 10.110560 9.076336 7.823791 32 H 7.870858 8.303503 8.027297 7.276913 6.788527 33 H 9.013803 9.972187 10.032683 9.142584 8.093486 34 H 5.029109 5.919981 5.767523 4.660870 3.470314 35 H 6.798026 8.064150 8.383623 7.524476 6.151318 36 H 2.940066 4.261570 5.278893 5.290526 4.290614 37 H 1.085424 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159207 1.085231 2.150504 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173514 8.950664 8.566806 7.304548 6.340154 42 H 11.858481 12.838618 12.658133 11.460025 10.359180 43 H 11.003506 12.152392 12.248221 11.207623 9.956463 44 H 7.008762 8.164221 8.485009 7.726926 6.498101 45 H 5.334778 6.432239 6.740327 6.042859 4.862308 46 H 6.414289 7.393184 7.255114 6.088660 4.861364 47 H 6.810867 7.960171 8.092007 7.109728 5.797916 48 H 7.817831 8.910148 8.888493 7.763999 6.487884 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505319 5.409710 6.183888 6.968709 7.043653 33 H 3.030661 3.512072 3.879360 3.860343 3.416332 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062525 4.102167 36 H 7.271774 8.289729 9.586771 10.019101 9.199821 37 H 8.272261 9.072985 10.446403 11.099577 10.462145 38 H 9.974967 10.538945 11.924222 12.763889 12.310524 39 H 8.074746 8.095903 9.377901 10.519144 10.509582 40 H 5.839966 6.066712 7.409627 8.421520 8.264756 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978426 4.908926 4.961397 4.031805 45 H 3.453183 4.464927 5.683818 6.108720 5.414064 46 H 3.329986 3.685400 4.785852 5.490957 5.257439 47 H 4.009112 4.748892 5.679454 6.002244 5.433258 48 H 2.665061 3.207688 3.966854 4.283288 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361001 0.000000 33 H 2.965041 4.162949 0.000000 34 H 4.428195 4.989126 4.939233 0.000000 35 H 2.822374 7.099865 4.712155 3.477652 0.000000 36 H 7.829594 8.735616 8.487381 5.170397 5.219459 37 H 9.082719 8.330934 9.187292 5.557946 6.815582 38 H 10.966892 9.052499 10.808155 6.942220 8.936790 39 H 9.373925 7.330116 9.424453 4.961408 8.060589 40 H 7.073568 6.440820 7.518556 2.702755 5.604251 41 H 3.371261 5.056074 4.098350 3.176404 4.531536 42 H 3.392062 7.725363 4.622344 6.934255 6.071687 43 H 2.137792 7.847880 3.938390 6.552723 4.573020 44 H 2.798013 5.163448 2.683090 3.642088 2.564055 45 H 4.096692 4.614387 3.792526 2.553048 3.056115 46 H 4.259934 7.311402 6.160076 2.614717 3.063811 47 H 4.433112 8.530625 6.745531 3.861261 2.517165 48 H 3.079325 7.764582 5.621799 3.716568 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726923 2.462430 0.000000 39 H 6.304287 4.964000 4.308053 0.000000 40 H 4.757450 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731384 9.990718 7.242125 5.376631 42 H 11.087236 12.184098 13.834456 11.493618 9.442181 43 H 9.715361 11.115009 13.068763 11.478062 9.187952 44 H 5.965132 7.011278 8.965115 8.253672 6.074916 45 H 4.771744 5.428777 7.244232 6.627718 4.575796 46 H 5.813794 6.860504 8.424264 6.308062 3.967220 47 H 5.432616 7.011652 8.900194 7.514948 5.116646 48 H 6.732038 8.111480 9.907128 8.017528 5.634200 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958044 4.510628 0.000000 45 H 4.539421 7.164354 6.068054 1.773115 0.000000 46 H 3.523769 6.454825 6.092445 4.758596 4.400917 47 H 4.916922 6.925442 6.014078 4.910573 4.845286 48 H 3.563210 5.188126 4.585723 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431214621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887128394 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000008 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2026. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2258 259. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1829. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2694 2627. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000288 -0.000002986 -0.000001841 2 9 -0.000000540 -0.000001609 -0.000001003 3 9 0.000002138 0.000002574 0.000001275 4 8 0.000000643 0.000000851 0.000000414 5 7 -0.000002101 0.000000690 0.000000805 6 7 -0.000002275 0.000001445 0.000001285 7 7 -0.000002785 0.000002174 0.000001784 8 7 0.000000379 -0.000000905 -0.000000683 9 7 0.000000179 0.000002034 0.000001306 10 6 -0.000002736 0.000002328 0.000001946 11 6 -0.000002432 0.000001055 0.000001146 12 6 -0.000001354 -0.000000356 -0.000000018 13 6 0.000000027 -0.000000178 -0.000000141 14 6 0.000000772 -0.000001254 -0.000000980 15 6 0.000002257 -0.000001206 -0.000001128 16 6 0.000000431 -0.000001712 -0.000001061 17 6 -0.000000314 -0.000002567 -0.000001590 18 6 0.000000047 -0.000001340 -0.000000818 19 6 0.000000012 0.000001538 0.000000803 20 6 0.000000023 -0.000000608 -0.000000487 21 6 -0.000000663 -0.000001059 -0.000000505 22 6 -0.000000627 -0.000000349 -0.000000109 23 6 0.000000155 0.000000725 0.000000483 24 6 0.000000807 0.000001131 0.000000669 25 6 0.000000785 0.000000459 0.000000161 26 6 0.000000569 0.000000127 0.000000004 27 6 0.000001159 0.000001205 0.000000612 28 6 0.000001403 0.000001580 0.000000726 29 6 0.000001139 0.000000789 0.000000325 30 6 0.000000423 -0.000000272 -0.000000208 31 6 0.000000143 -0.000000528 -0.000000445 32 1 -0.000002997 0.000003069 0.000002448 33 1 -0.000002305 0.000000690 0.000000818 34 1 0.000000580 0.000000449 0.000000173 35 1 0.000000352 -0.000002026 -0.000001313 36 1 -0.000000717 -0.000003106 -0.000001869 37 1 -0.000001293 -0.000001855 -0.000000942 38 1 -0.000001221 -0.000000620 -0.000000202 39 1 0.000001387 0.000001992 0.000001019 40 1 0.000001353 0.000000730 0.000000245 41 1 0.000001459 0.000001816 0.000000918 42 1 0.000001354 0.000001082 0.000000464 43 1 0.000000142 -0.000000873 -0.000000572 44 1 -0.000001849 -0.000001073 -0.000000296 45 1 -0.000001693 -0.000000640 -0.000000127 46 1 0.000002729 -0.000000453 -0.000000739 47 1 0.000002743 -0.000001957 -0.000001695 48 1 0.000002599 -0.000000999 -0.000001059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003106 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 0.000000034 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= -1.00D-11 DEPred=-6.48D-12 R= 1.54D+00 Trust test= 1.54D+00 RLast= 4.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.79976893D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278081D-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 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24829 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06149 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09593 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00000 -0.00000 2.59040 D16 0.54158 -0.00000 0.00000 -0.00000 -0.00000 0.54157 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94594 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06660 -0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11688 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98310 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00000 0.00000 2.33833 D64 -0.80526 0.00000 0.00000 0.00000 0.00000 -0.80525 D65 -1.81011 0.00000 0.00000 0.00000 0.00000 -1.81010 D66 1.32950 0.00000 0.00000 0.00000 0.00000 1.32950 D67 0.27573 0.00000 0.00000 0.00000 0.00000 0.27574 D68 -2.86784 0.00000 0.00000 0.00000 0.00000 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00002 0.00002 2.85478 D74 -0.28468 0.00000 0.00000 0.00002 0.00002 -0.28466 D75 -0.29985 0.00000 0.00000 0.00002 0.00002 -0.29984 D76 2.84388 0.00000 0.00000 0.00002 0.00002 2.84390 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13309 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 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 0.000013 0.000004 NO Predicted change in Energy=-4.265173D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995285 7.984992 6.707000 2 9 0 -2.013256 10.796956 2.824106 3 9 0 2.465004 9.474909 0.055339 4 8 0 1.049349 8.394185 4.508634 5 7 0 1.082630 11.161257 5.094713 6 7 0 2.109829 10.877148 5.921978 7 7 0 2.698295 12.493218 4.451689 8 7 0 -0.529510 7.361454 6.476906 9 7 0 3.814723 4.262539 11.911969 10 6 0 3.050883 11.702720 5.498305 11 6 0 1.451407 12.117204 4.223885 12 6 0 -0.144338 10.404385 5.144986 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387561 8.322385 4.373126 15 6 0 -1.376796 7.100107 3.447923 16 6 0 -1.519751 7.874608 5.800606 17 6 0 -2.201347 7.297035 8.062449 18 6 0 -0.888213 7.035640 7.764944 19 6 0 3.015739 4.734964 11.210633 20 6 0 0.111599 6.450096 8.664308 21 6 0 -0.089918 6.416683 10.052585 22 6 0 0.857136 5.851885 10.892020 23 6 0 2.034204 5.314804 10.349165 24 6 0 2.251424 5.349819 8.964343 25 6 0 1.294777 5.913934 8.134132 26 6 0 0.063573 9.644276 2.769433 27 6 0 1.204420 9.322827 2.034225 28 6 0 1.351658 9.799484 0.739532 29 6 0 0.395583 10.598720 0.128778 30 6 0 -0.747996 10.925732 0.851695 31 6 0 -0.893004 10.448035 2.145213 32 1 0 4.024828 11.739400 5.967469 33 1 0 0.788538 12.504022 3.463088 34 1 0 0.848973 7.941035 5.352920 35 1 0 -2.242250 8.957266 4.125858 36 1 0 -2.739491 7.104876 8.980149 37 1 0 -0.985597 6.851369 10.484965 38 1 0 0.697375 5.831392 11.965103 39 1 0 3.163179 4.933154 8.548629 40 1 0 1.454067 5.936130 7.061427 41 1 0 1.973104 8.705233 2.482056 42 1 0 0.544974 10.954414 -0.884949 43 1 0 -1.528243 11.547348 0.425290 44 1 0 -0.975344 11.056835 4.874954 45 1 0 -0.275453 10.079371 6.178279 46 1 0 -0.498780 6.482916 3.651681 47 1 0 -2.274106 6.495436 3.601928 48 1 0 -1.346562 7.413056 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893710 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621614 4.241521 4.796236 0.000000 5 N 5.414566 3.856538 5.490903 2.828654 0.000000 6 N 5.919714 5.157817 6.042340 3.047501 1.349156 7 N 7.604432 5.265458 5.337837 4.418635 2.190427 8 N 2.553779 5.229448 7.393939 2.726430 4.352925 9 N 9.344761 12.619557 13.021913 8.917800 10.076290 10 C 7.199902 5.798039 5.910353 3.991490 2.080886 11 C 6.558514 3.963121 5.038439 3.755476 1.344683 12 C 4.052314 3.005571 5.794575 2.422959 1.442509 13 C 4.016607 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744878 3.802753 5.648782 2.947189 5.025300 16 C 1.735205 4.200384 7.172680 2.922229 4.251204 17 C 1.714895 6.302783 9.520072 4.939672 5.875728 18 C 2.541705 6.310714 8.753977 4.025338 5.294816 19 C 8.183996 11.505319 12.133052 7.885009 9.079572 20 C 3.979910 7.584073 9.423500 4.682785 5.989987 21 C 4.700392 8.668156 10.762216 5.995317 6.961777 22 C 6.075004 9.888586 11.538856 6.873707 7.864417 23 C 6.759513 10.151967 11.111026 6.675652 7.918066 24 C 6.290285 9.249936 9.819996 5.528697 7.079048 25 C 4.972988 7.936206 8.906002 4.399558 6.067741 26 C 5.254928 2.375896 3.627928 2.357817 2.957472 27 C 6.423562 3.626350 2.351210 2.647475 3.572289 28 C 7.602563 4.082040 1.346480 4.033905 4.571040 29 C 7.848731 3.620304 2.356024 4.946770 5.044700 30 C 6.926966 2.346885 3.614200 4.797122 4.627080 31 C 5.594289 1.355584 4.073177 3.684670 3.620962 32 H 7.995278 6.872219 6.520295 4.708730 3.122896 33 H 6.727698 3.342517 4.857861 4.248758 2.133473 34 H 4.076001 4.769019 5.747059 0.978935 3.238997 35 H 2.859139 2.265272 6.244623 3.361279 4.105007 36 H 2.450967 7.214967 10.599814 6.001006 6.794075 37 H 4.426845 8.678277 11.294543 6.499062 7.204687 38 H 6.776531 10.749985 12.579436 7.892447 8.703915 39 H 7.115616 9.692772 9.656653 5.724384 7.419400 40 H 4.911230 7.321534 7.913926 3.566873 5.595345 41 H 6.561539 4.514795 2.592937 2.248799 3.694723 42 H 8.887553 4.508484 2.599922 5.991653 6.007347 43 H 7.369022 2.559813 4.514188 5.767159 5.363696 44 H 4.107648 2.313174 6.129206 3.365007 2.072307 45 H 3.473249 3.845174 6.735419 2.717106 2.046700 46 H 4.221817 4.646447 5.538024 2.604615 5.144908 47 H 3.518572 4.379055 6.626818 3.933538 5.938516 48 H 4.646176 3.474805 4.927621 3.338425 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431045 6.391810 0.000000 9 N 9.085137 11.164510 7.616794 0.000000 10 C 1.321610 1.358164 5.711695 9.852656 0.000000 11 C 2.203357 1.322124 5.622926 11.242227 2.086688 12 C 2.430738 3.595059 3.343919 9.959342 3.466979 13 C 3.268104 4.342751 2.936113 9.932266 4.233655 14 C 4.599727 5.839198 2.466887 10.018995 5.691439 15 C 5.704694 6.833708 3.156095 10.326845 6.707642 16 C 4.712094 6.398676 1.304333 8.879888 5.969633 17 C 5.998755 8.002774 2.305024 7.760159 7.319209 18 C 5.209795 7.322968 1.376178 6.856057 6.514274 19 C 8.155793 10.294396 6.471121 1.163372 9.010080 20 C 5.577820 7.807463 2.454856 5.389419 6.800957 21 C 6.465024 8.721722 3.724421 4.831549 7.651685 22 C 7.178009 9.432658 4.867732 3.509079 8.254512 23 C 7.109526 9.314015 5.075016 2.592271 8.085168 24 C 6.310894 8.461199 4.238822 3.509214 7.280927 25 C 5.494672 7.669239 2.858275 4.832110 6.598601 26 C 3.955462 4.229447 4.394130 11.252564 4.539599 27 C 4.283726 4.257602 5.156638 11.401317 4.590552 28 C 5.347330 4.780141 6.511547 12.710146 5.399593 29 C 6.047920 5.251588 7.185710 13.808741 6.091081 30 C 5.820421 5.224356 6.662943 13.694751 6.051957 31 C 4.844079 4.732867 5.331292 12.482491 5.326510 32 H 2.100660 2.150703 6.337818 9.554302 1.081679 33 H 3.230893 2.150493 6.104618 12.184557 3.146808 34 H 3.245666 4.995456 1.870688 8.083820 4.361172 35 H 5.084544 6.084251 3.317759 10.924785 6.118691 36 H 6.862824 8.894420 3.349041 7.722187 8.172628 37 H 6.827107 9.044442 4.066047 5.637504 8.043354 38 H 7.998377 10.238896 5.828091 3.490270 9.046047 39 H 6.583305 8.611365 4.881048 3.490887 7.425908 40 H 5.112927 7.166187 2.511531 5.648129 6.184395 41 H 4.070501 4.330611 4.901800 10.585478 4.386833 42 H 6.984913 5.956880 8.262009 14.806538 6.898223 43 H 6.625581 5.913559 7.425715 14.613676 6.835790 44 H 3.262949 3.967111 4.052266 10.891592 4.125074 45 H 2.528183 4.201303 2.746052 9.134566 3.763262 46 H 5.591812 6.854563 2.958829 9.579600 6.576966 47 H 6.618226 7.837108 3.472622 10.541180 7.685543 48 H 6.028581 6.809860 4.157303 11.270447 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325131 1.554211 0.000000 14 C 4.741589 2.544817 1.562845 0.000000 15 C 5.811378 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953197 2.505704 1.501892 2.481009 17 C 7.163185 4.732705 4.781184 3.914677 4.691750 18 C 6.620817 4.331971 4.226437 3.661897 4.345059 19 C 10.283932 8.883720 8.850378 8.888764 9.227563 20 C 7.323152 5.299767 5.225424 4.916013 5.463378 21 C 8.297311 6.323705 6.461975 6.129586 6.763481 22 C 9.169047 7.399770 7.522652 7.323798 7.871663 23 C 9.172315 7.598246 7.554881 7.514456 7.902491 24 C 8.301173 6.773167 6.532754 6.569447 6.830693 25 C 7.334516 5.583027 5.284152 5.209677 5.523120 26 C 3.186987 2.502848 1.520204 2.534762 3.001301 27 C 3.558673 3.558897 2.529422 3.631764 3.688049 28 C 4.185988 4.691688 3.804271 4.784155 4.697497 29 C 4.493380 5.048924 4.347065 5.135737 5.137932 30 C 4.198648 4.366756 3.844404 4.425713 4.665962 31 C 3.550107 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596353 7.553059 33 H 1.080664 2.847370 3.527435 4.801006 5.821615 34 H 4.367841 2.664206 1.921353 2.471337 3.047986 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081406 5.685952 5.839993 4.953252 5.697586 37 H 8.536342 6.468926 6.753577 6.299209 7.052295 38 H 10.000323 8.254377 8.482536 8.257731 8.857436 39 H 8.558280 7.242846 6.880256 7.044923 7.164095 40 H 6.801275 5.117904 4.578756 4.582142 4.735613 41 H 3.866224 3.802877 2.723067 3.875150 3.838119 42 H 5.317319 6.094080 5.431388 6.189477 6.109228 43 H 4.861314 5.049465 4.694528 5.099568 5.379331 44 H 2.727159 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188534 46 H 5.989645 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032127 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760450 2.481929 3.717060 1.403020 26 C 3.850539 6.217349 5.715419 10.201494 6.704822 27 C 4.868683 7.214053 6.515480 10.418052 7.307861 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977099 8.523773 12.808449 9.494578 30 C 5.864869 8.202112 7.933819 12.641159 9.044730 31 C 4.514116 6.830391 6.574636 11.406107 7.713063 32 H 6.760682 7.930246 7.035215 8.807448 7.110769 33 H 5.676589 7.563481 7.156861 11.195675 8.010053 34 H 2.411574 4.130464 3.107317 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611673 2.942314 37 H 4.824474 2.746861 2.727994 4.584371 2.163250 38 H 6.862317 5.077539 4.648187 2.673236 3.408985 39 H 6.175242 5.882384 4.631241 2.673440 3.409786 40 H 3.767088 4.026929 2.681443 4.593204 2.153046 41 H 4.889044 7.109842 6.235671 9.645630 6.838939 42 H 7.644930 10.048614 9.603722 13.823507 10.567167 43 H 6.510232 8.766096 8.639194 13.541786 9.826112 44 H 3.358539 5.079302 4.952741 9.799776 6.063224 45 H 2.559667 3.873056 3.486730 8.044826 4.416083 46 H 2.756278 4.797541 4.168464 8.517331 5.049759 47 H 2.702842 4.532561 4.420772 9.432609 5.596547 48 H 3.435153 5.726780 5.396695 10.188783 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386596 0.000000 26 C 7.967761 8.999355 8.948746 7.848946 6.649159 27 C 8.626417 9.519904 9.267740 8.056522 6.988389 28 C 10.012713 10.904178 10.626536 9.394499 8.353493 29 C 10.779939 11.772547 11.621582 10.443291 9.318877 30 C 10.267471 11.363472 11.376514 10.290888 9.073309 31 C 8.911973 10.034651 10.110560 9.076330 7.823785 32 H 7.870872 8.303512 8.027283 7.276878 6.788495 33 H 9.013814 9.972195 10.032676 9.142563 8.093466 34 H 5.029117 5.919987 5.767523 4.660863 3.470306 35 H 6.798028 8.064151 8.383623 7.524475 6.151316 36 H 2.940063 4.261568 5.278895 5.290530 4.290619 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173520 8.950669 8.566805 7.304540 6.340145 42 H 11.858488 12.838624 12.658133 11.460018 10.359173 43 H 11.003513 12.152398 12.248221 11.207617 9.956457 44 H 7.008770 8.164225 8.485003 7.726911 6.498086 45 H 5.334788 6.432244 6.740320 6.042841 4.862289 46 H 6.414290 7.393187 7.255121 6.088670 4.861373 47 H 6.810863 7.960169 8.092011 7.109737 5.797926 48 H 7.817833 8.910151 8.888498 7.764006 6.487891 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409708 6.183886 6.968708 7.043653 33 H 3.030657 3.512067 3.879354 3.860339 3.416330 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009262 5.062527 4.102169 36 H 7.271776 8.289729 9.586771 10.019102 9.199824 37 H 8.272274 9.072997 10.446415 11.099590 10.462159 38 H 9.974976 10.538954 11.924231 12.763898 12.310533 39 H 8.074734 8.095889 9.377887 10.519131 10.509571 40 H 5.839951 6.066696 7.409612 8.421506 8.264743 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978429 4.908928 4.961401 4.031809 45 H 3.453184 4.464926 5.683818 6.108721 5.414066 46 H 3.329985 3.685397 4.785849 5.490954 5.257437 47 H 4.009112 4.748892 5.679454 6.002245 5.433260 48 H 2.665062 3.207688 3.966854 4.283289 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361001 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989119 4.939228 0.000000 35 H 2.822376 7.099864 4.712156 3.477652 0.000000 36 H 7.829596 8.735621 8.487387 5.170400 5.219458 37 H 9.082733 8.330964 9.187317 5.557959 6.815587 38 H 10.966902 9.052520 10.808171 6.942229 8.936792 39 H 9.373914 7.330062 9.424420 4.961397 8.060586 40 H 7.073556 6.440769 7.518522 2.702736 5.604247 41 H 3.371261 5.056071 4.098344 3.176402 4.531535 42 H 3.392062 7.725362 4.622341 6.934254 6.071689 43 H 2.137792 7.847881 3.938390 6.552724 4.573022 44 H 2.798017 5.163449 2.683094 3.642086 2.564056 45 H 4.096693 4.614386 3.792528 2.553044 3.056115 46 H 4.259933 7.311397 6.160071 2.614720 3.063811 47 H 4.433114 8.530622 6.745530 3.861263 2.517166 48 H 3.079325 7.764581 5.621796 3.716571 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324840 0.000000 38 H 4.726919 2.462429 0.000000 39 H 6.304293 4.963999 4.308053 0.000000 40 H 4.757456 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731396 9.990727 7.242110 5.376613 42 H 11.087237 12.184111 13.834465 11.493606 9.442167 43 H 9.715364 11.115023 13.068773 11.478051 9.187941 44 H 5.965134 7.011296 8.965125 8.253650 6.074893 45 H 4.771749 5.428798 7.244243 6.627693 4.575767 46 H 5.813793 6.860504 8.424266 6.308074 3.967235 47 H 5.432611 7.011644 8.900189 7.514962 5.116663 48 H 6.732035 8.111480 9.907130 8.017537 5.634210 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958048 4.510633 0.000000 45 H 4.539420 7.164355 6.068057 1.773115 0.000000 46 H 3.523766 6.454823 6.092444 4.758596 4.400916 47 H 4.916921 6.925443 6.014080 4.910574 4.845285 48 H 3.563211 5.188126 4.585722 4.419878 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432474246 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888387988 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000007 -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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1523. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1358 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1831. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2198 1152. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000116 -0.000003042 -0.000001894 2 9 -0.000000463 -0.000001653 -0.000000904 3 9 0.000002106 0.000002590 0.000001284 4 8 0.000000638 0.000000643 0.000000359 5 7 -0.000002104 0.000000801 0.000000696 6 7 -0.000002134 0.000001383 0.000001421 7 7 -0.000002991 0.000002100 0.000001891 8 7 0.000000510 -0.000000840 -0.000000668 9 7 0.000000157 0.000002045 0.000001275 10 6 -0.000002734 0.000002341 0.000001856 11 6 -0.000002256 0.000001220 0.000001040 12 6 -0.000001539 -0.000000412 0.000000003 13 6 0.000000169 -0.000000195 -0.000000139 14 6 0.000000773 -0.000001346 -0.000000922 15 6 0.000002325 -0.000001153 -0.000001131 16 6 0.000000271 -0.000001563 -0.000001159 17 6 -0.000000386 -0.000002501 -0.000001536 18 6 -0.000000034 -0.000001430 -0.000000782 19 6 0.000000107 0.000001476 0.000000901 20 6 0.000000049 -0.000000663 -0.000000390 21 6 -0.000000673 -0.000001003 -0.000000519 22 6 -0.000000645 -0.000000318 -0.000000111 23 6 0.000000078 0.000000760 0.000000473 24 6 0.000000816 0.000001131 0.000000574 25 6 0.000000797 0.000000420 0.000000152 26 6 0.000000458 0.000000164 -0.000000007 27 6 0.000001179 0.000001244 0.000000570 28 6 0.000001479 0.000001516 0.000000754 29 6 0.000001114 0.000000823 0.000000311 30 6 0.000000446 -0.000000264 -0.000000258 31 6 0.000000106 -0.000000602 -0.000000320 32 1 -0.000003045 0.000003073 0.000002460 33 1 -0.000002312 0.000000652 0.000000840 34 1 0.000000534 0.000000463 0.000000198 35 1 0.000000359 -0.000001991 -0.000001345 36 1 -0.000000677 -0.000003131 -0.000001860 37 1 -0.000001287 -0.000001827 -0.000000956 38 1 -0.000001217 -0.000000606 -0.000000194 39 1 0.000001386 0.000001960 0.000001012 40 1 0.000001335 0.000000717 0.000000217 41 1 0.000001446 0.000001831 0.000000902 42 1 0.000001354 0.000001085 0.000000454 43 1 0.000000137 -0.000000870 -0.000000581 44 1 -0.000001845 -0.000000991 -0.000000378 45 1 -0.000001723 -0.000000624 -0.000000080 46 1 0.000002713 -0.000000453 -0.000000742 47 1 0.000002734 -0.000001961 -0.000001700 48 1 0.000002602 -0.000001000 -0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003131 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 0.000000178 RMS 0.000000035 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= -4.55D-12 DEPred=-4.27D-12 R= 1.07D+00 Trust test= 1.07D+00 RLast= 3.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.82992428D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278075D-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 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 -0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 -0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24829 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06149 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09593 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59041 D16 0.54157 0.00000 0.00000 0.00000 0.00000 0.54158 D17 1.48099 -0.00000 0.00000 0.00000 0.00000 1.48100 D18 -0.65841 -0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94595 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14163 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98310 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00000 -0.00000 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32950 -0.00000 0.00000 -0.00000 -0.00000 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00000 -0.00000 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85478 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28468 D75 -0.29984 -0.00000 0.00000 -0.00002 -0.00002 -0.29985 D76 2.84390 -0.00000 0.00000 -0.00002 -0.00002 2.84389 D77 3.13309 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 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 0.000013 0.000004 NO Predicted change in Energy=-4.168775D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995281 7.984997 6.707001 2 9 0 -2.013256 10.796951 2.824106 3 9 0 2.465010 9.474914 0.055342 4 8 0 1.049352 8.394186 4.508637 5 7 0 1.082625 11.161262 5.094712 6 7 0 2.109825 10.877157 5.921977 7 7 0 2.698282 12.493234 4.451691 8 7 0 -0.529508 7.361452 6.476906 9 7 0 3.814718 4.262523 11.911966 10 6 0 3.050875 11.702735 5.498305 11 6 0 1.451396 12.117213 4.223885 12 6 0 -0.144340 10.404385 5.144985 13 6 0 -0.083826 9.167761 4.205479 14 6 0 -1.387557 8.322382 4.373125 15 6 0 -1.376788 7.100103 3.447924 16 6 0 -1.519748 7.874607 5.800606 17 6 0 -2.201343 7.297041 8.062451 18 6 0 -0.888211 7.035642 7.764945 19 6 0 3.015735 4.734952 11.210630 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089907 6.416701 10.052586 22 6 0 0.857145 5.851900 10.892021 23 6 0 2.034201 5.314796 10.349163 24 6 0 2.251412 5.349792 8.964339 25 6 0 1.294766 5.913910 8.134129 26 6 0 0.063576 9.644275 2.769433 27 6 0 1.204424 9.322829 2.034227 28 6 0 1.351661 9.799486 0.739534 29 6 0 0.395585 10.598720 0.128778 30 6 0 -0.747995 10.925729 0.851695 31 6 0 -0.893003 10.448032 2.145213 32 1 0 4.024820 11.739420 5.967469 33 1 0 0.788525 12.504029 3.463090 34 1 0 0.848974 7.941035 5.352921 35 1 0 -2.242247 8.957261 4.125854 36 1 0 -2.739487 7.104884 8.980152 37 1 0 -0.985577 6.851406 10.484968 38 1 0 0.697392 5.831422 11.965106 39 1 0 3.163158 4.933108 8.548623 40 1 0 1.454048 5.936092 7.061423 41 1 0 1.973109 8.705237 2.482058 42 1 0 0.544977 10.954415 -0.884948 43 1 0 -1.528244 11.547344 0.425289 44 1 0 -0.975348 11.056832 4.874950 45 1 0 -0.275456 10.079373 6.178278 46 1 0 -0.498772 6.482913 3.651685 47 1 0 -2.274099 6.495432 3.601926 48 1 0 -1.346552 7.413051 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893704 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621611 4.241520 4.796238 0.000000 5 N 5.414559 3.856535 5.490903 2.828657 0.000000 6 N 5.919709 5.157814 6.042338 3.047503 1.349156 7 N 7.604425 5.265454 5.337841 4.418643 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352929 9 N 9.344760 12.619557 13.021915 8.917801 10.076303 10 C 7.199897 5.798035 5.910353 3.991495 2.080886 11 C 6.558507 3.963117 5.038443 3.755483 1.344683 12 C 4.052307 3.005568 5.794574 2.422961 1.442510 13 C 4.016604 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900327 2.441730 3.831674 15 C 3.744882 3.802752 5.648783 2.947188 5.025300 16 C 1.735204 4.200381 7.172680 2.922229 4.251204 17 C 1.714895 6.302778 9.520073 4.939670 5.875724 18 C 2.541705 6.310710 8.753978 4.025337 5.294817 19 C 8.183995 11.505319 12.133054 7.885009 9.079583 20 C 3.979910 7.584071 9.423501 4.682785 5.989992 21 C 4.700392 8.668148 10.762210 5.995309 6.961768 22 C 6.075005 9.888579 11.538851 6.873701 7.864411 23 C 6.759512 10.151967 11.111028 6.675651 7.918076 24 C 6.290283 9.249941 9.820005 5.528704 7.079072 25 C 4.972987 7.936211 8.906010 4.399567 6.067764 26 C 5.254926 2.375896 3.627928 2.357818 2.957471 27 C 6.423561 3.626350 2.351210 2.647476 3.572289 28 C 7.602562 4.082040 1.346480 4.033906 4.571039 29 C 7.848728 3.620304 2.356024 4.946771 5.044698 30 C 6.926962 2.346885 3.614200 4.797123 4.627077 31 C 5.594285 1.355584 4.073177 3.684670 3.620960 32 H 7.995274 6.872215 6.520295 4.708736 3.122896 33 H 6.727688 3.342513 4.857868 4.248765 2.133473 34 H 4.075999 4.769018 5.747060 0.978935 3.239002 35 H 2.859139 2.265269 6.244622 3.361279 4.105007 36 H 2.450968 7.214962 10.599814 6.001004 6.794070 37 H 4.426846 8.678263 11.294531 6.499049 7.204663 38 H 6.776532 10.749976 12.579427 7.892437 8.703902 39 H 7.115614 9.692781 9.656668 5.724397 7.419435 40 H 4.911227 7.321544 7.913942 3.566892 5.595383 41 H 6.561539 4.514795 2.592937 2.248800 3.694724 42 H 8.887551 4.508484 2.599922 5.991654 6.007345 43 H 7.369017 2.559814 4.514188 5.767159 5.363693 44 H 4.107640 2.313170 6.129204 3.365008 2.072306 45 H 3.473241 3.845171 6.735419 2.717107 2.046701 46 H 4.221820 4.646447 5.538028 2.604615 5.144910 47 H 3.518579 4.379054 6.626819 3.933537 5.938517 48 H 4.646180 3.474807 4.927620 3.338423 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431050 6.391816 0.000000 9 N 9.085153 11.164530 7.616793 0.000000 10 C 1.321610 1.358164 5.711702 9.852677 0.000000 11 C 2.203357 1.322123 5.622931 11.242243 2.086688 12 C 2.430738 3.595059 3.343921 9.959349 3.466979 13 C 3.268104 4.342754 2.936114 9.932268 4.233656 14 C 4.599728 5.839200 2.466886 10.018994 5.691440 15 C 5.704695 6.833711 3.156092 10.326839 6.707644 16 C 4.712095 6.398677 1.304333 8.879887 5.969635 17 C 5.998753 8.002770 2.305024 7.760158 7.319206 18 C 5.209798 7.322971 1.376178 6.856056 6.514278 19 C 8.155808 10.294414 6.471120 1.163372 9.010100 20 C 5.577827 7.807470 2.454856 5.389419 6.800966 21 C 6.465015 8.721713 3.724419 4.831549 7.651676 22 C 7.178005 9.432654 4.867730 3.509080 8.254508 23 C 7.109540 9.314030 5.075016 2.592271 8.085185 24 C 6.310925 8.461232 4.238822 3.509214 7.280963 25 C 5.494702 7.669270 2.858276 4.832110 6.598635 26 C 3.955460 4.229448 4.394130 11.252565 4.539599 27 C 4.283724 4.257606 5.156638 11.401318 4.590553 28 C 5.347327 4.780144 6.511547 12.710147 5.399592 29 C 6.047917 5.251587 7.185710 13.808742 6.091078 30 C 5.820417 5.224353 6.662942 13.694753 6.051953 31 C 4.844076 4.732866 5.331291 12.482492 5.326507 32 H 2.100660 2.150703 6.337825 9.554327 1.081679 33 H 3.230893 2.150493 6.104621 12.184570 3.146808 34 H 3.245671 4.995465 1.870687 8.083820 4.361180 35 H 5.084544 6.084250 3.317759 10.924785 6.118691 36 H 6.862820 8.894414 3.349041 7.722186 8.172624 37 H 6.827083 9.044416 4.066043 5.637505 8.043329 38 H 7.998363 10.238881 5.828089 3.490270 9.046033 39 H 6.583349 8.611414 4.881050 3.490887 7.425961 40 H 5.112973 7.166235 2.511534 5.648129 6.184445 41 H 4.070500 4.330618 4.901802 10.585480 4.386835 42 H 6.984909 5.956879 8.262009 14.806540 6.898220 43 H 6.625577 5.913555 7.425714 14.613678 6.835785 44 H 3.262950 3.967109 4.052267 10.891600 4.125073 45 H 2.528184 4.201303 2.746055 9.134574 3.763262 46 H 5.591814 6.854569 2.958825 9.579591 6.576970 47 H 6.618228 7.837110 3.472621 10.541173 7.685545 48 H 6.028580 6.809862 4.157300 11.270439 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325134 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811380 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953195 2.505703 1.501892 2.481009 17 C 7.163180 4.732701 4.781182 3.914677 4.691752 18 C 6.620818 4.331970 4.226436 3.661897 4.345058 19 C 10.283946 8.883726 8.850379 8.888763 9.227557 20 C 7.323158 5.299769 5.225424 4.916013 5.463376 21 C 8.297301 6.323696 6.461968 6.129584 6.763480 22 C 9.169042 7.399765 7.522646 7.323795 7.871661 23 C 9.172326 7.598252 7.554881 7.514455 7.902485 24 C 8.301200 6.773183 6.532762 6.569447 6.830685 25 C 7.334542 5.583043 5.284160 5.209678 5.523113 26 C 3.186989 2.502847 1.520204 2.534761 3.001301 27 C 3.558677 3.558897 2.529422 3.631764 3.688050 28 C 4.185990 4.691687 3.804271 4.784155 4.697498 29 C 4.493380 5.048922 4.347064 5.135737 5.137933 30 C 4.198646 4.366754 3.844404 4.425712 4.665962 31 C 3.550106 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596355 7.553061 33 H 1.080664 2.847369 3.527438 4.801007 5.821617 34 H 4.367849 2.664208 1.921353 2.471336 3.047983 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081400 5.685947 5.839991 4.953252 5.697589 37 H 8.536317 6.468906 6.753564 6.299204 7.052296 38 H 10.000309 8.254365 8.482527 8.257728 8.857436 39 H 8.558320 7.242869 6.880268 7.044925 7.164084 40 H 6.801315 5.117931 4.578772 4.582144 4.735602 41 H 3.866230 3.802878 2.723067 3.875151 3.838120 42 H 5.317319 6.094078 5.431388 6.189476 6.109229 43 H 4.861310 5.049463 4.694528 5.099566 5.379332 44 H 2.727156 1.090495 2.193534 2.810509 4.225312 45 H 3.309753 1.091109 2.181672 2.753609 4.188534 46 H 5.989650 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032128 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451131 2.424764 25 C 4.148633 3.760448 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201495 6.704822 27 C 4.868683 7.214053 6.515480 10.418054 7.307862 28 C 6.128997 8.515350 7.874787 11.750000 8.692423 29 C 6.577151 8.977098 8.523773 12.808450 9.494578 30 C 5.864867 8.202109 7.933818 12.641160 9.044729 31 C 4.514114 6.830388 6.574634 11.406108 7.713062 32 H 6.760684 7.930245 7.035220 8.807471 7.110779 33 H 5.676588 7.563475 7.156861 11.195686 8.010057 34 H 2.411573 4.130462 3.107316 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824471 2.746865 2.727993 4.584371 2.163250 38 H 6.862316 5.077541 4.648186 2.673236 3.408985 39 H 6.175243 5.882382 4.631241 2.673440 3.409785 40 H 3.767089 4.026925 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645631 6.838940 42 H 7.644929 10.048612 9.603721 13.823508 10.567166 43 H 6.510230 8.766092 8.639192 13.541787 9.826111 44 H 3.358536 5.079297 4.952740 9.799783 6.063227 45 H 2.559667 3.873051 3.486730 8.044833 4.416086 46 H 2.756277 4.797542 4.168462 8.517322 5.049755 47 H 2.702843 4.532566 4.420773 9.432603 5.596546 48 H 3.435154 5.726782 5.396694 10.188776 6.502491 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967754 8.999350 8.948746 7.848953 6.649166 27 C 8.626411 9.519899 9.267741 8.056529 6.988397 28 C 10.012707 10.904173 10.626537 9.394507 8.353501 29 C 10.779933 11.772542 11.621583 10.443298 9.318884 30 C 10.267464 11.363466 11.376515 10.290895 9.073315 31 C 8.911966 10.034645 10.110560 9.076336 7.823791 32 H 7.870863 8.303509 8.027303 7.276919 6.788532 33 H 9.013804 9.972189 10.032686 9.142586 8.093488 34 H 5.029110 5.919981 5.767523 4.660870 3.470314 35 H 6.798027 8.064150 8.383623 7.524476 6.151318 36 H 2.940066 4.261570 5.278893 5.290527 4.290614 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173514 8.950664 8.566806 7.304549 6.340154 42 H 11.858481 12.838618 12.658134 11.460025 10.359181 43 H 11.003506 12.152392 12.248222 11.207623 9.956463 44 H 7.008762 8.164221 8.485009 7.726926 6.498100 45 H 5.334778 6.432239 6.740326 6.042858 4.862307 46 H 6.414288 7.393183 7.255113 6.088659 4.861363 47 H 6.810867 7.960170 8.092006 7.109726 5.797915 48 H 7.817831 8.910148 8.888492 7.763998 6.487883 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505317 5.409708 6.183885 6.968705 7.043650 33 H 3.030661 3.512073 3.879360 3.860341 3.416329 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762007 4.048221 5.009260 5.062525 4.102167 36 H 7.271774 8.289728 9.586770 10.019101 9.199821 37 H 8.272261 9.072985 10.446403 11.099578 10.462146 38 H 9.974967 10.538945 11.924222 12.763889 12.310524 39 H 8.074746 8.095903 9.377901 10.519144 10.509582 40 H 5.839966 6.066712 7.409627 8.421520 8.264756 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908927 4.961398 4.031806 45 H 3.453183 4.464926 5.683818 6.108720 5.414065 46 H 3.329986 3.685400 4.785853 5.490957 5.257439 47 H 4.009112 4.748892 5.679454 6.002245 5.433258 48 H 2.665062 3.207688 3.966854 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.360999 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989127 4.939234 0.000000 35 H 2.822374 7.099865 4.712154 3.477652 0.000000 36 H 7.829593 8.735618 8.487379 5.170397 5.219459 37 H 9.082719 8.330939 9.187293 5.557947 6.815583 38 H 10.966893 9.052505 10.808157 6.942221 8.936790 39 H 9.373925 7.330122 9.424455 4.961408 8.060589 40 H 7.073568 6.440824 7.518557 2.702755 5.604250 41 H 3.371261 5.056073 4.098351 3.176404 4.531535 42 H 3.392062 7.725359 4.622343 6.934255 6.071687 43 H 2.137792 7.847876 3.938387 6.552723 4.573020 44 H 2.798014 5.163448 2.683090 3.642088 2.564054 45 H 4.096692 4.614387 3.792526 2.553047 3.056116 46 H 4.259934 7.311402 6.160076 2.614717 3.063811 47 H 4.433113 8.530626 6.745530 3.861261 2.517165 48 H 3.079326 7.764581 5.621798 3.716568 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324849 0.000000 38 H 4.726923 2.462430 0.000000 39 H 6.304288 4.964000 4.308053 0.000000 40 H 4.757450 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731384 9.990719 7.242125 5.376631 42 H 11.087235 12.184099 13.834456 11.493619 9.442181 43 H 9.715360 11.115010 13.068763 11.478062 9.187952 44 H 5.965129 7.011277 8.965114 8.253671 6.074916 45 H 4.771743 5.428777 7.244232 6.627718 4.575796 46 H 5.813795 6.860504 8.424264 6.308061 3.967219 47 H 5.432617 7.011652 8.900193 7.514946 5.116645 48 H 6.732038 8.111480 9.907128 8.017527 5.634200 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958045 4.510629 0.000000 45 H 4.539421 7.164354 6.068055 1.773115 0.000000 46 H 3.523769 6.454826 6.092446 4.758596 4.400916 47 H 4.916922 6.925443 6.014078 4.910572 4.845286 48 H 3.563209 5.188127 4.585723 4.419877 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431343343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887257079 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000005 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 910. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2623 427. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2383. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2433 1402. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000329 -0.000002981 -0.000001854 2 9 -0.000000535 -0.000001610 -0.000000999 3 9 0.000002130 0.000002576 0.000001277 4 8 0.000000629 0.000000839 0.000000398 5 7 -0.000002038 0.000000676 0.000000821 6 7 -0.000002322 0.000001498 0.000001215 7 7 -0.000002748 0.000002233 0.000001748 8 7 0.000000377 -0.000000920 -0.000000602 9 7 0.000000153 0.000002048 0.000001282 10 6 -0.000002740 0.000002241 0.000002020 11 6 -0.000002520 0.000001005 0.000001176 12 6 -0.000001341 -0.000000325 -0.000000007 13 6 0.000000057 -0.000000148 -0.000000138 14 6 0.000000768 -0.000001269 -0.000000997 15 6 0.000002273 -0.000001203 -0.000001128 16 6 0.000000459 -0.000001718 -0.000001018 17 6 -0.000000287 -0.000002573 -0.000001579 18 6 0.000000083 -0.000001332 -0.000000912 19 6 0.000000150 0.000001456 0.000000924 20 6 0.000000016 -0.000000612 -0.000000480 21 6 -0.000000686 -0.000001041 -0.000000553 22 6 -0.000000704 -0.000000315 -0.000000077 23 6 0.000000123 0.000000745 0.000000459 24 6 0.000000808 0.000001146 0.000000560 25 6 0.000000750 0.000000474 0.000000152 26 6 0.000000558 0.000000124 0.000000006 27 6 0.000001151 0.000001210 0.000000613 28 6 0.000001418 0.000001570 0.000000725 29 6 0.000001125 0.000000794 0.000000331 30 6 0.000000431 -0.000000273 -0.000000214 31 6 0.000000150 -0.000000540 -0.000000433 32 1 -0.000002979 0.000003079 0.000002448 33 1 -0.000002307 0.000000696 0.000000804 34 1 0.000000574 0.000000448 0.000000179 35 1 0.000000345 -0.000002021 -0.000001318 36 1 -0.000000718 -0.000003111 -0.000001866 37 1 -0.000001291 -0.000001867 -0.000000943 38 1 -0.000001221 -0.000000634 -0.000000181 39 1 0.000001410 0.000001992 0.000001022 40 1 0.000001356 0.000000738 0.000000264 41 1 0.000001458 0.000001815 0.000000916 42 1 0.000001354 0.000001082 0.000000464 43 1 0.000000144 -0.000000873 -0.000000573 44 1 -0.000001842 -0.000001077 -0.000000301 45 1 -0.000001697 -0.000000634 -0.000000138 46 1 0.000002723 -0.000000451 -0.000000739 47 1 0.000002735 -0.000001961 -0.000001695 48 1 0.000002598 -0.000000998 -0.000001061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003111 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 0.000000039 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= 2.27D-12 DEPred=-4.17D-12 R=-5.45D-01 Trust test=-5.45D-01 RLast= 3.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-2.92855957D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278081D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00000 -0.00000 2.59040 D16 0.54158 -0.00000 0.00000 -0.00000 -0.00000 0.54157 D17 1.48100 0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00002 0.00002 2.85479 D74 -0.28468 0.00000 0.00000 0.00002 0.00002 -0.28466 D75 -0.29985 0.00000 0.00000 0.00002 0.00002 -0.29983 D76 2.84389 0.00000 0.00000 0.00002 0.00002 2.84391 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 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 0.000019 0.000004 NO Predicted change in Energy=-8.484267D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995285 7.984990 6.707000 2 9 0 -2.013256 10.796959 2.824108 3 9 0 2.465000 9.474906 0.055336 4 8 0 1.049349 8.394185 4.508634 5 7 0 1.082633 11.161256 5.094713 6 7 0 2.109831 10.877146 5.921978 7 7 0 2.698300 12.493213 4.451687 8 7 0 -0.529510 7.361455 6.476907 9 7 0 3.814724 4.262543 11.911972 10 6 0 3.050886 11.702716 5.498304 11 6 0 1.451411 12.117201 4.223883 12 6 0 -0.144336 10.404385 5.144987 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387561 8.322386 4.373127 15 6 0 -1.376798 7.100108 3.447923 16 6 0 -1.519751 7.874608 5.800607 17 6 0 -2.201348 7.297033 8.062448 18 6 0 -0.888214 7.035640 7.764945 19 6 0 3.015739 4.734968 11.210635 20 6 0 0.111599 6.450097 8.664308 21 6 0 -0.089923 6.416673 10.052584 22 6 0 0.857130 5.851876 10.892020 23 6 0 2.034204 5.314806 10.349166 24 6 0 2.251430 5.349832 8.964346 25 6 0 1.294782 5.913945 8.134134 26 6 0 0.063573 9.644276 2.769432 27 6 0 1.204418 9.322825 2.034224 28 6 0 1.351655 9.799482 0.739530 29 6 0 0.395580 10.598719 0.128777 30 6 0 -0.747997 10.925733 0.851696 31 6 0 -0.893004 10.448037 2.145214 32 1 0 4.024832 11.739395 5.967468 33 1 0 0.788543 12.504019 3.463086 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957268 4.125859 36 1 0 -2.739493 7.104873 8.980148 37 1 0 -0.985607 6.851351 10.484963 38 1 0 0.697365 5.831376 11.965102 39 1 0 3.163189 4.933174 8.548632 40 1 0 1.454076 5.936148 7.061430 41 1 0 1.973102 8.705230 2.482054 42 1 0 0.544971 10.954413 -0.884950 43 1 0 -1.528244 11.547351 0.425291 44 1 0 -0.975342 11.056836 4.874955 45 1 0 -0.275451 10.079371 6.178279 46 1 0 -0.498782 6.482917 3.651680 47 1 0 -2.274108 6.495438 3.601929 48 1 0 -1.346565 7.413058 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893711 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621614 4.241520 4.796236 0.000000 5 N 5.414568 3.856538 5.490905 2.828654 0.000000 6 N 5.919716 5.157817 6.042343 3.047501 1.349156 7 N 7.604434 5.265458 5.337837 4.418633 2.190427 8 N 2.553779 5.229448 7.393939 2.726431 4.352925 9 N 9.344762 12.619556 13.021915 8.917801 10.076288 10 C 7.199905 5.798039 5.910355 3.991489 2.080886 11 C 6.558517 3.963121 5.038439 3.755474 1.344683 12 C 4.052317 3.005570 5.794576 2.422959 1.442509 13 C 4.016608 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744876 3.802753 5.648781 2.947190 5.025300 16 C 1.735205 4.200384 7.172679 2.922230 4.251205 17 C 1.714895 6.302783 9.520072 4.939673 5.875730 18 C 2.541705 6.310714 8.753977 4.025339 5.294817 19 C 8.183996 11.505319 12.133054 7.885010 9.079570 20 C 3.979910 7.584073 9.423501 4.682786 5.989987 21 C 4.700392 8.668159 10.762220 5.995321 6.961784 22 C 6.075004 9.888588 11.538860 6.873711 7.864422 23 C 6.759514 10.151967 11.111028 6.675652 7.918064 24 C 6.290286 9.249933 9.819994 5.528694 7.079039 25 C 4.972989 7.936203 8.905999 4.399555 6.067731 26 C 5.254929 2.375896 3.627928 2.357817 2.957473 27 C 6.423562 3.626350 2.351210 2.647475 3.572290 28 C 7.602563 4.082040 1.346480 4.033905 4.571042 29 C 7.848731 3.620304 2.356024 4.946770 5.044701 30 C 6.926966 2.346885 3.614200 4.797122 4.627080 31 C 5.594289 1.355584 4.073177 3.684670 3.620963 32 H 7.995280 6.872219 6.520298 4.708729 3.122896 33 H 6.727701 3.342517 4.857860 4.248756 2.133473 34 H 4.076002 4.769019 5.747059 0.978935 3.238996 35 H 2.859139 2.265272 6.244622 3.361279 4.105007 36 H 2.450967 7.214967 10.599814 6.001007 6.794078 37 H 4.426845 8.678283 11.294550 6.499069 7.204700 38 H 6.776530 10.749989 12.579442 7.892453 8.703925 39 H 7.115617 9.692767 9.656649 5.724378 7.419385 40 H 4.911232 7.321528 7.913919 3.566864 5.595329 41 H 6.561539 4.514795 2.592937 2.248799 3.694725 42 H 8.887553 4.508484 2.599922 5.991653 6.007349 43 H 7.369022 2.559813 4.514188 5.767159 5.363697 44 H 4.107651 2.313174 6.129207 3.365007 2.072307 45 H 3.473252 3.845174 6.735419 2.717105 2.046700 46 H 4.221816 4.646447 5.538022 2.604615 5.144908 47 H 3.518569 4.379056 6.626816 3.933538 5.938516 48 H 4.646174 3.474806 4.927619 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431043 6.391808 0.000000 9 N 9.085133 11.164506 7.616794 0.000000 10 C 1.321610 1.358164 5.711694 9.852652 0.000000 11 C 2.203357 1.322123 5.622925 11.242224 2.086688 12 C 2.430738 3.595058 3.343919 9.959340 3.466979 13 C 3.268104 4.342750 2.936113 9.932267 4.233654 14 C 4.599727 5.839197 2.466887 10.018996 5.691438 15 C 5.704695 6.833706 3.156096 10.326848 6.707641 16 C 4.712094 6.398675 1.304333 8.879888 5.969633 17 C 5.998757 8.002777 2.305024 7.760159 7.319211 18 C 5.209795 7.322968 1.376178 6.856057 6.514275 19 C 8.155790 10.294393 6.471121 1.163372 9.010076 20 C 5.577819 7.807462 2.454857 5.389419 6.800956 21 C 6.465032 8.721730 3.724422 4.831549 7.651693 22 C 7.178015 9.432664 4.867733 3.509080 8.254518 23 C 7.109524 9.314012 5.075017 2.592271 8.085165 24 C 6.310883 8.461187 4.238821 3.509214 7.280914 25 C 5.494661 7.669228 2.858274 4.832110 6.598589 26 C 3.955463 4.229446 4.394130 11.252564 4.539599 27 C 4.283728 4.257602 5.156638 11.401318 4.590553 28 C 5.347332 4.780141 6.511547 12.710147 5.399594 29 C 6.047922 5.251588 7.185710 13.808742 6.091082 30 C 5.820422 5.224356 6.662943 13.694752 6.051958 31 C 4.844079 4.732867 5.331292 12.482491 5.326510 32 H 2.100660 2.150703 6.337816 9.554297 1.081679 33 H 3.230893 2.150493 6.104617 12.184555 3.146807 34 H 3.245665 4.995454 1.870689 8.083820 4.361170 35 H 5.084543 6.084250 3.317759 10.924785 6.118691 36 H 6.862826 8.894423 3.349041 7.722188 8.172631 37 H 6.827122 9.044457 4.066048 5.637504 8.043370 38 H 7.998387 10.238908 5.828092 3.490270 9.046059 39 H 6.583287 8.611345 4.881047 3.490888 7.425888 40 H 5.112907 7.166167 2.511530 5.648129 6.184373 41 H 4.070503 4.330610 4.901800 10.585480 4.386834 42 H 6.984915 5.956880 8.262009 14.806540 6.898225 43 H 6.625582 5.913560 7.425715 14.613677 6.835790 44 H 3.262949 3.967112 4.052265 10.891590 4.125074 45 H 2.528182 4.201303 2.746050 9.134563 3.763261 46 H 5.591812 6.854561 2.958830 9.579603 6.576965 47 H 6.618226 7.837106 3.472623 10.541182 7.685542 48 H 6.028581 6.809859 4.157304 11.270449 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325130 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811377 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953197 2.505704 1.501892 2.481009 17 C 7.163188 4.732707 4.781185 3.914677 4.691748 18 C 6.620818 4.331972 4.226438 3.661897 4.345059 19 C 10.283929 8.883718 8.850379 8.888765 9.227565 20 C 7.323152 5.299766 5.225424 4.916014 5.463379 21 C 8.297318 6.323711 6.461979 6.129587 6.763481 22 C 9.169052 7.399774 7.522655 7.323799 7.871664 23 C 9.172313 7.598245 7.554881 7.514457 7.902493 24 C 8.301163 6.773161 6.532751 6.569446 6.830697 25 C 7.334507 5.583020 5.284149 5.209677 5.523123 26 C 3.186986 2.502848 1.520204 2.534761 3.001301 27 C 3.558673 3.558898 2.529422 3.631763 3.688047 28 C 4.185987 4.691688 3.804271 4.784155 4.697496 29 C 4.493379 5.048924 4.347065 5.135737 5.137931 30 C 4.198647 4.366756 3.844404 4.425713 4.665961 31 C 3.550107 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596352 7.553058 33 H 1.080664 2.847370 3.527434 4.801006 5.821614 34 H 4.367839 2.664206 1.921353 2.471337 3.047986 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081409 5.685955 5.839994 4.953252 5.697584 37 H 8.536356 6.468937 6.753584 6.299211 7.052293 38 H 10.000333 8.254384 8.482541 8.257732 8.857436 39 H 8.558264 7.242836 6.880250 7.044922 7.164099 40 H 6.801257 5.117892 4.578749 4.582140 4.735618 41 H 3.866223 3.802878 2.723067 3.875149 3.838118 42 H 5.317319 6.094080 5.431388 6.189477 6.109227 43 H 4.861314 5.049465 4.694528 5.099568 5.379331 44 H 2.727160 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989643 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768925 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226048 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217349 5.715420 10.201495 6.704823 27 C 4.868683 7.214054 6.515481 10.418054 7.307862 28 C 6.128997 8.515351 7.874788 11.750000 8.692424 29 C 6.577152 8.977100 8.523774 12.808450 9.494578 30 C 5.864869 8.202112 7.933820 12.641159 9.044730 31 C 4.514116 6.830392 6.574637 11.406108 7.713063 32 H 6.760681 7.930248 7.035215 8.807444 7.110768 33 H 5.676590 7.563484 7.156862 11.195672 8.010053 34 H 2.411574 4.130465 3.107318 7.020440 3.705660 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611673 2.942314 37 H 4.824475 2.746859 2.727994 4.584370 2.163250 38 H 6.862318 5.077538 4.648186 2.673236 3.408985 39 H 6.175241 5.882385 4.631241 2.673441 3.409786 40 H 3.767088 4.026931 2.681443 4.593204 2.153046 41 H 4.889044 7.109842 6.235671 9.645631 6.838940 42 H 7.644930 10.048614 9.603723 13.823508 10.567167 43 H 6.510232 8.766096 8.639194 13.541786 9.826112 44 H 3.358539 5.079303 4.952741 9.799774 6.063224 45 H 2.559667 3.873058 3.486730 8.044824 4.416082 46 H 2.756278 4.797540 4.168465 8.517334 5.049760 47 H 2.702841 4.532558 4.420772 9.432611 5.596548 48 H 3.435153 5.726779 5.396695 10.188785 6.502495 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410826 1.386597 0.000000 26 C 7.967765 8.999359 8.948746 7.848944 6.649155 27 C 8.626421 9.519908 9.267741 8.056519 6.988386 28 C 10.012717 10.904182 10.626537 9.394497 8.353490 29 C 10.779943 11.772551 11.621583 10.443289 9.318874 30 C 10.267474 11.363475 11.376515 10.290886 9.073306 31 C 8.911977 10.034654 10.110561 9.076327 7.823782 32 H 7.870880 8.303518 8.027279 7.276864 6.788481 33 H 9.013821 9.972200 10.032674 9.142554 8.093457 34 H 5.029121 5.919991 5.767524 4.660861 3.470302 35 H 6.798029 8.064152 8.383623 7.524474 6.151315 36 H 2.940061 4.261567 5.278895 5.290532 4.290621 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173524 8.950673 8.566806 7.304538 6.340142 42 H 11.858492 12.838627 12.658134 11.460016 10.359171 43 H 11.003517 12.152401 12.248222 11.207614 9.956455 44 H 7.008774 8.164228 8.485002 7.726905 6.498079 45 H 5.334793 6.432248 6.740318 6.042833 4.862281 46 H 6.414290 7.393188 7.255124 6.088675 4.861378 47 H 6.810861 7.960167 8.092013 7.109742 5.797931 48 H 7.817833 8.910152 8.888500 7.764009 6.487893 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409709 6.183888 6.968710 7.043655 33 H 3.030655 3.512065 3.879353 3.860338 3.416329 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062527 4.102169 36 H 7.271776 8.289729 9.586771 10.019103 9.199824 37 H 8.272281 9.073004 10.446422 11.099597 10.462165 38 H 9.974981 10.538960 11.924237 12.763904 12.310538 39 H 8.074729 8.095884 9.377882 10.519127 10.509566 40 H 5.839945 6.066689 7.409606 8.421500 8.264738 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740054 3.978430 4.908930 4.961402 4.031810 45 H 3.453184 4.464926 5.683819 6.108721 5.414066 46 H 3.329984 3.685395 4.785847 5.490953 5.257436 47 H 4.009112 4.748891 5.679453 6.002244 5.433259 48 H 2.665062 3.207687 3.966853 4.283288 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989117 4.939225 0.000000 35 H 2.822376 7.099864 4.712156 3.477652 0.000000 36 H 7.829597 8.735624 8.487390 5.170401 5.219458 37 H 9.082739 8.330981 9.187330 5.557965 6.815589 38 H 10.966907 9.052532 10.808180 6.942234 8.936793 39 H 9.373909 7.330039 9.424405 4.961391 8.060585 40 H 7.073550 6.440746 7.518507 2.702727 5.604246 41 H 3.371261 5.056072 4.098342 3.176402 4.531535 42 H 3.392062 7.725365 4.622340 6.934254 6.071688 43 H 2.137792 7.847882 3.938390 6.552724 4.573022 44 H 2.798018 5.163449 2.683096 3.642086 2.564056 45 H 4.096694 4.614385 3.792528 2.553043 3.056115 46 H 4.259933 7.311396 6.160069 2.614720 3.063811 47 H 4.433114 8.530622 6.745529 3.861263 2.517166 48 H 3.079325 7.764581 5.621795 3.716572 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324835 0.000000 38 H 4.726917 2.462429 0.000000 39 H 6.304295 4.963999 4.308053 0.000000 40 H 4.757460 4.302352 4.962821 2.477659 0.000000 41 H 8.185043 8.731403 9.990733 7.242105 5.376606 42 H 11.087237 12.184118 13.834471 11.493601 9.442162 43 H 9.715364 11.115029 13.068777 11.478046 9.187936 44 H 5.965136 7.011305 8.965130 8.253640 6.074882 45 H 4.771752 5.428809 7.244250 6.627681 4.575753 46 H 5.813792 6.860503 8.424266 6.308080 3.967241 47 H 5.432609 7.011639 8.900186 7.514969 5.116671 48 H 6.732034 8.111480 9.907130 8.017541 5.634214 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510633 0.000000 45 H 4.539420 7.164356 6.068057 1.773115 0.000000 46 H 3.523764 6.454821 6.092443 4.758597 4.400915 47 H 4.916919 6.925442 6.014080 4.910574 4.845285 48 H 3.563210 5.188125 4.585722 4.419879 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432486239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888399991 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000011 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2999 2505. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2198 1152. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000083 -0.000003062 -0.000001902 2 9 -0.000000501 -0.000001645 -0.000000888 3 9 0.000002078 0.000002600 0.000001302 4 8 0.000000626 0.000000643 0.000000323 5 7 -0.000002092 0.000000694 0.000000722 6 7 -0.000002181 0.000001423 0.000001376 7 7 -0.000002939 0.000002094 0.000001945 8 7 0.000000527 -0.000000841 -0.000000674 9 7 0.000000144 0.000002054 0.000001262 10 6 -0.000002714 0.000002367 0.000001814 11 6 -0.000002247 0.000001259 0.000001068 12 6 -0.000001539 -0.000000421 0.000000030 13 6 0.000000211 -0.000000195 -0.000000122 14 6 0.000000738 -0.000001376 -0.000000916 15 6 0.000002339 -0.000001140 -0.000001123 16 6 0.000000265 -0.000001528 -0.000001169 17 6 -0.000000465 -0.000002482 -0.000001496 18 6 -0.000000052 -0.000001399 -0.000000866 19 6 0.000000043 0.000001513 0.000000846 20 6 0.000000066 -0.000000691 -0.000000340 21 6 -0.000000685 -0.000000987 -0.000000469 22 6 -0.000000539 -0.000000371 -0.000000137 23 6 0.000000076 0.000000758 0.000000477 24 6 0.000000815 0.000001120 0.000000668 25 6 0.000000850 0.000000381 0.000000137 26 6 0.000000427 0.000000176 0.000000037 27 6 0.000001204 0.000001249 0.000000540 28 6 0.000001507 0.000001514 0.000000727 29 6 0.000001086 0.000000826 0.000000341 30 6 0.000000470 -0.000000269 -0.000000287 31 6 0.000000140 -0.000000599 -0.000000354 32 1 -0.000003058 0.000003077 0.000002453 33 1 -0.000002335 0.000000648 0.000000813 34 1 0.000000532 0.000000454 0.000000222 35 1 0.000000353 -0.000001996 -0.000001344 36 1 -0.000000658 -0.000003140 -0.000001859 37 1 -0.000001289 -0.000001804 -0.000000962 38 1 -0.000001218 -0.000000590 -0.000000200 39 1 0.000001366 0.000001954 0.000001009 40 1 0.000001319 0.000000716 0.000000201 41 1 0.000001454 0.000001825 0.000000911 42 1 0.000001354 0.000001082 0.000000461 43 1 0.000000141 -0.000000875 -0.000000578 44 1 -0.000001844 -0.000000984 -0.000000404 45 1 -0.000001738 -0.000000613 -0.000000074 46 1 0.000002711 -0.000000458 -0.000000743 47 1 0.000002731 -0.000001962 -0.000001702 48 1 0.000002602 -0.000000999 -0.000001074 ------------------------------------------------------------------- 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 0.000000201 RMS 0.000000048 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= -3.27D-11 DEPred=-8.48D-12 R= 3.86D+00 Trust test= 3.86D+00 RLast= 5.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-4.49647213D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278072D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002488 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 -0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09594 -0.00000 0.00000 -0.00001 -0.00001 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00001 0.00001 2.59041 D16 0.54157 0.00000 0.00000 0.00001 0.00001 0.54158 D17 1.48099 0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94595 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00608 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07742 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02835 D73 2.85479 -0.00000 0.00000 -0.00003 -0.00003 2.85476 D74 -0.28466 -0.00000 0.00000 -0.00003 -0.00003 -0.28469 D75 -0.29983 -0.00000 0.00000 -0.00003 -0.00003 -0.29986 D76 2.84391 -0.00000 0.00000 -0.00003 -0.00003 2.84388 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.374899D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995280 7.984999 6.707002 2 9 0 -2.013257 10.796948 2.824104 3 9 0 2.465013 9.474917 0.055344 4 8 0 1.049352 8.394187 4.508638 5 7 0 1.082622 11.161264 5.094712 6 7 0 2.109823 10.877159 5.921977 7 7 0 2.698278 12.493238 4.451693 8 7 0 -0.529508 7.361451 6.476905 9 7 0 3.814717 4.262519 11.911963 10 6 0 3.050871 11.702739 5.498306 11 6 0 1.451393 12.117216 4.223887 12 6 0 -0.144342 10.404385 5.144985 13 6 0 -0.083826 9.167761 4.205480 14 6 0 -1.387557 8.322381 4.373125 15 6 0 -1.376786 7.100101 3.447924 16 6 0 -1.519748 7.874607 5.800606 17 6 0 -2.201342 7.297043 8.062452 18 6 0 -0.888211 7.035642 7.764945 19 6 0 3.015734 4.734948 11.210628 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089902 6.416709 10.052587 22 6 0 0.857150 5.851907 10.892021 23 6 0 2.034201 5.314793 10.349162 24 6 0 2.251407 5.349781 8.964337 25 6 0 1.294762 5.913901 8.134127 26 6 0 0.063576 9.644274 2.769434 27 6 0 1.204426 9.322830 2.034228 28 6 0 1.351664 9.799487 0.739535 29 6 0 0.395587 10.598720 0.128779 30 6 0 -0.747995 10.925728 0.851695 31 6 0 -0.893003 10.448031 2.145213 32 1 0 4.024816 11.739425 5.967471 33 1 0 0.788521 12.504031 3.463091 34 1 0 0.848975 7.941035 5.352922 35 1 0 -2.242247 8.957259 4.125853 36 1 0 -2.739486 7.104887 8.980153 37 1 0 -0.985568 6.851422 10.484969 38 1 0 0.697401 5.831436 11.965107 39 1 0 3.163149 4.933090 8.548620 40 1 0 1.454040 5.936076 7.061420 41 1 0 1.973112 8.705239 2.482060 42 1 0 0.544979 10.954415 -0.884948 43 1 0 -1.528243 11.547341 0.425288 44 1 0 -0.975350 11.056831 4.874949 45 1 0 -0.275459 10.079374 6.178278 46 1 0 -0.498770 6.482912 3.651686 47 1 0 -2.274096 6.495430 3.601926 48 1 0 -1.346549 7.413049 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893702 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621611 4.241520 4.796238 0.000000 5 N 5.414556 3.856535 5.490902 2.828658 0.000000 6 N 5.919707 5.157814 6.042336 3.047503 1.349156 7 N 7.604422 5.265454 5.337841 4.418645 2.190427 8 N 2.553779 5.229447 7.393939 2.726430 4.352930 9 N 9.344760 12.619558 13.021913 8.917800 10.076306 10 C 7.199894 5.798035 5.910352 3.991496 2.080886 11 C 6.558504 3.963117 5.038443 3.755485 1.344683 12 C 4.052305 3.005568 5.794574 2.422961 1.442510 13 C 4.016603 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900327 2.441730 3.831674 15 C 3.744884 3.802752 5.648785 2.947188 5.025300 16 C 1.735204 4.200380 7.172680 2.922229 4.251204 17 C 1.714895 6.302777 9.520072 4.939669 5.875721 18 C 2.541704 6.310710 8.753977 4.025336 5.294816 19 C 8.183995 11.505320 12.133052 7.885009 9.079586 20 C 3.979910 7.584071 9.423500 4.682784 5.989992 21 C 4.700393 8.668146 10.762206 5.995306 6.961762 22 C 6.075005 9.888578 11.538847 6.873697 7.864407 23 C 6.759512 10.151967 11.111026 6.675651 7.918078 24 C 6.290283 9.249943 9.820006 5.528707 7.079081 25 C 4.972986 7.936214 8.906012 4.399570 6.067773 26 C 5.254925 2.375896 3.627928 2.357818 2.957471 27 C 6.423561 3.626350 2.351210 2.647476 3.572288 28 C 7.602562 4.082040 1.346480 4.033906 4.571038 29 C 7.848728 3.620304 2.356024 4.946770 5.044697 30 C 6.926962 2.346885 3.614200 4.797123 4.627076 31 C 5.594284 1.355584 4.073177 3.684670 3.620959 32 H 7.995271 6.872216 6.520293 4.708736 3.122896 33 H 6.727685 3.342513 4.857869 4.248767 2.133473 34 H 4.075998 4.769018 5.747060 0.978935 3.239003 35 H 2.859139 2.265269 6.244622 3.361279 4.105007 36 H 2.450968 7.214961 10.599814 6.001003 6.794067 37 H 4.426847 8.678259 11.294525 6.499043 7.204652 38 H 6.776532 10.749973 12.579422 7.892432 8.703894 39 H 7.115613 9.692786 9.656672 5.724403 7.419449 40 H 4.911226 7.321548 7.913947 3.566900 5.595398 41 H 6.561539 4.514795 2.592937 2.248800 3.694723 42 H 8.887551 4.508484 2.599922 5.991654 6.007344 43 H 7.369017 2.559814 4.514188 5.767159 5.363693 44 H 4.107638 2.313170 6.129203 3.365008 2.072306 45 H 3.473238 3.845171 6.735419 2.717108 2.046701 46 H 4.221822 4.646447 5.538030 2.604615 5.144910 47 H 3.518582 4.379053 6.626820 3.933537 5.938517 48 H 4.646181 3.474806 4.927621 3.338422 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431051 6.391817 0.000000 9 N 9.085156 11.164534 7.616792 0.000000 10 C 1.321610 1.358164 5.711703 9.852682 0.000000 11 C 2.203357 1.322123 5.622932 11.242246 2.086688 12 C 2.430739 3.595059 3.343922 9.959351 3.466979 13 C 3.268104 4.342755 2.936114 9.932267 4.233656 14 C 4.599728 5.839201 2.466886 10.018993 5.691441 15 C 5.704695 6.833712 3.156091 10.326836 6.707644 16 C 4.712095 6.398677 1.304333 8.879887 5.969635 17 C 5.998750 8.002768 2.305024 7.760158 7.319204 18 C 5.209797 7.322970 1.376178 6.856056 6.514278 19 C 8.155811 10.294418 6.471120 1.163372 9.010104 20 C 5.577828 7.807471 2.454856 5.389418 6.800967 21 C 6.465009 8.721706 3.724418 4.831549 7.651669 22 C 7.178000 9.432649 4.867730 3.509079 8.254503 23 C 7.109543 9.314033 5.075015 2.592271 8.085188 24 C 6.310935 8.461243 4.238823 3.509213 7.280975 25 C 5.494713 7.669280 2.858277 4.832110 6.598646 26 C 3.955459 4.229449 4.394130 11.252564 4.539598 27 C 4.283722 4.257607 5.156638 11.401317 4.590552 28 C 5.347325 4.780144 6.511547 12.710146 5.399590 29 C 6.047915 5.251587 7.185709 13.808741 6.091077 30 C 5.820416 5.224353 6.662942 13.694752 6.051952 31 C 4.844075 4.732866 5.331291 12.482492 5.326507 32 H 2.100660 2.150703 6.337827 9.554332 1.081679 33 H 3.230893 2.150493 6.104621 12.184573 3.146808 34 H 3.245672 4.995467 1.870687 8.083819 4.361182 35 H 5.084544 6.084250 3.317759 10.924784 6.118692 36 H 6.862818 8.894411 3.349041 7.722185 8.172621 37 H 6.827071 9.044403 4.066041 5.637505 8.043315 38 H 7.998354 10.238872 5.828088 3.490270 9.046023 39 H 6.583366 8.611432 4.881050 3.490886 7.425980 40 H 5.112991 7.166252 2.511536 5.648129 6.184464 41 H 4.070498 4.330618 4.901801 10.585478 4.386834 42 H 6.984907 5.956878 8.262009 14.806539 6.898218 43 H 6.625576 5.913555 7.425714 14.613678 6.835785 44 H 3.262950 3.967108 4.052268 10.891602 4.125073 45 H 2.528185 4.201303 2.746056 9.134577 3.763263 46 H 5.591814 6.854571 2.958824 9.579588 6.576971 47 H 6.618228 7.837111 3.472620 10.541170 7.685546 48 H 6.028579 6.809863 4.157299 11.270436 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953195 2.505703 1.501892 2.481010 17 C 7.163178 4.732699 4.781181 3.914677 4.691753 18 C 6.620818 4.331970 4.226436 3.661896 4.345058 19 C 10.283949 8.883728 8.850379 8.888762 9.227554 20 C 7.323158 5.299769 5.225424 4.916012 5.463375 21 C 8.297295 6.323692 6.461965 6.129582 6.763480 22 C 9.169037 7.399762 7.522644 7.323794 7.871661 23 C 9.172329 7.598253 7.554881 7.514455 7.902483 24 C 8.301209 6.773189 6.532764 6.569447 6.830682 25 C 7.334551 5.583049 5.284164 5.209678 5.523110 26 C 3.186990 2.502847 1.520204 2.534762 3.001301 27 C 3.558678 3.558897 2.529422 3.631765 3.688050 28 C 4.185991 4.691687 3.804271 4.784156 4.697499 29 C 4.493380 5.048922 4.347064 5.135737 5.137934 30 C 4.198646 4.366754 3.844404 4.425712 4.665962 31 C 3.550106 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596356 7.553062 33 H 1.080664 2.847369 3.527439 4.801007 5.821618 34 H 4.367850 2.664209 1.921353 2.471336 3.047982 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081397 5.685945 5.839990 4.953253 5.697590 37 H 8.536306 6.468897 6.753558 6.299202 7.052297 38 H 10.000301 8.254360 8.482523 8.257726 8.857436 39 H 8.558335 7.242879 6.880273 7.044925 7.164080 40 H 6.801330 5.117942 4.578779 4.582145 4.735597 41 H 3.866230 3.802877 2.723067 3.875151 3.838121 42 H 5.317319 6.094078 5.431388 6.189477 6.109230 43 H 4.861310 5.049462 4.694528 5.099566 5.379332 44 H 2.727155 1.090495 2.193534 2.810509 4.225312 45 H 3.309752 1.091109 2.181672 2.753609 4.188534 46 H 5.989651 4.211117 2.772594 2.166578 1.092407 47 H 6.772783 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726344 6.610086 5.692689 0.000000 20 C 3.590448 2.535598 1.466745 4.226046 0.000000 21 C 4.716913 3.032129 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942894 3.760036 2.451130 2.424764 25 C 4.148633 3.760447 2.481928 3.717060 1.403020 26 C 3.850538 6.217346 5.715417 10.201494 6.704822 27 C 4.868684 7.214053 6.515480 10.418052 7.307861 28 C 6.128997 8.515350 7.874786 11.749999 8.692423 29 C 6.577152 8.977097 8.523772 12.808449 9.494577 30 C 5.864867 8.202109 7.933817 12.641159 9.044729 31 C 4.514114 6.830388 6.574634 11.406108 7.713062 32 H 6.760685 7.930243 7.035220 8.807476 7.110781 33 H 5.676588 7.563473 7.156860 11.195689 8.010057 34 H 2.411572 4.130461 3.107315 7.020439 3.705658 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611670 2.942312 37 H 4.824470 2.746867 2.727993 4.584371 2.163249 38 H 6.862315 5.077542 4.648186 2.673236 3.408984 39 H 6.175243 5.882381 4.631240 2.673440 3.409785 40 H 3.767090 4.026924 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645630 6.838939 42 H 7.644929 10.048612 9.603721 13.823507 10.567166 43 H 6.510230 8.766092 8.639192 13.541787 9.826111 44 H 3.358536 5.079295 4.952740 9.799785 6.063227 45 H 2.559666 3.873048 3.486729 8.044836 4.416087 46 H 2.756277 4.797542 4.168461 8.517319 5.049753 47 H 2.702844 4.532568 4.420773 9.432601 5.596545 48 H 3.435154 5.726783 5.396694 10.188773 6.502490 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967751 8.999347 8.948746 7.848956 6.649169 27 C 8.626407 9.519896 9.267740 8.056531 6.988400 28 C 10.012704 10.904170 10.626536 9.394508 8.353503 29 C 10.779929 11.772539 11.621582 10.443300 9.318887 30 C 10.267461 11.363464 11.376514 10.290897 9.073317 31 C 8.911963 10.034643 10.110560 9.076338 7.823794 32 H 7.870856 8.303504 8.027307 7.276932 6.788544 33 H 9.013798 9.972185 10.032688 9.142594 8.093496 34 H 5.029106 5.919978 5.767523 4.660872 3.470317 35 H 6.798026 8.064150 8.383623 7.524477 6.151319 36 H 2.940067 4.261571 5.278892 5.290525 4.290613 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173510 8.950660 8.566805 7.304550 6.340157 42 H 11.858478 12.838615 12.658133 11.460027 10.359183 43 H 11.003504 12.152390 12.248222 11.207625 9.956466 44 H 7.008758 8.164218 8.485011 7.726932 6.498106 45 H 5.334774 6.432236 6.740329 6.042865 4.862315 46 H 6.414288 7.393182 7.255110 6.088655 4.861359 47 H 6.810869 7.960171 8.092004 7.109722 5.797911 48 H 7.817831 8.910147 8.888490 7.763995 6.487881 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505317 5.409707 6.183883 6.968704 7.043649 33 H 3.030662 3.512074 3.879361 3.860343 3.416330 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062525 4.102167 36 H 7.271773 8.289728 9.586770 10.019100 9.199821 37 H 8.272256 9.072979 10.446397 11.099572 10.462140 38 H 9.974962 10.538940 11.924217 12.763884 12.310520 39 H 8.074751 8.095907 9.377905 10.519148 10.509586 40 H 5.839972 6.066718 7.409632 8.421525 8.264760 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978426 4.908926 4.961397 4.031805 45 H 3.453183 4.464926 5.683818 6.108720 5.414064 46 H 3.329987 3.685401 4.785854 5.490958 5.257440 47 H 4.009112 4.748893 5.679455 6.002245 5.433258 48 H 2.665062 3.207688 3.966855 4.283290 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.360998 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989129 4.939236 0.000000 35 H 2.822374 7.099865 4.712154 3.477652 0.000000 36 H 7.829593 8.735615 8.487376 5.170396 5.219459 37 H 9.082714 8.330925 9.187281 5.557941 6.815581 38 H 10.966889 9.052495 10.808149 6.942216 8.936789 39 H 9.373930 7.330143 9.424468 4.961413 8.060590 40 H 7.073573 6.440844 7.518571 2.702763 5.604252 41 H 3.371261 5.056072 4.098353 3.176403 4.531536 42 H 3.392062 7.725357 4.622344 6.934255 6.071687 43 H 2.137792 7.847876 3.938388 6.552724 4.573020 44 H 2.798013 5.163448 2.683089 3.642088 2.564054 45 H 4.096692 4.614387 3.792526 2.553048 3.056116 46 H 4.259935 7.311403 6.160077 2.614716 3.063811 47 H 4.433112 8.530626 6.745531 3.861261 2.517165 48 H 3.079326 7.764581 5.621799 3.716567 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726924 2.462430 0.000000 39 H 6.304286 4.964000 4.308053 0.000000 40 H 4.757448 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731378 9.990713 7.242130 5.376638 42 H 11.087235 12.184093 13.834451 11.493623 9.442186 43 H 9.715360 11.115005 13.068760 11.478066 9.187957 44 H 5.965127 7.011270 8.965110 8.253680 6.074926 45 H 4.771740 5.428767 7.244227 6.627728 4.575808 46 H 5.813795 6.860505 8.424263 6.308055 3.967213 47 H 5.432620 7.011656 8.900196 7.514940 5.116637 48 H 6.732039 8.111481 9.907127 8.017523 5.634196 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958044 4.510628 0.000000 45 H 4.539420 7.164354 6.068055 1.773115 0.000000 46 H 3.523771 6.454827 6.092446 4.758596 4.400917 47 H 4.916923 6.925443 6.014078 4.910572 4.845286 48 H 3.563210 5.188127 4.585724 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737404 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431315677 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887229404 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000015 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3593 3346. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2788 2669. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000353 -0.000002967 -0.000001825 2 9 -0.000000548 -0.000001605 -0.000000994 3 9 0.000002146 0.000002571 0.000001271 4 8 0.000000626 0.000000861 0.000000437 5 7 -0.000002031 0.000000652 0.000000904 6 7 -0.000002361 0.000001470 0.000001180 7 7 -0.000002675 0.000002223 0.000001769 8 7 0.000000359 -0.000000920 -0.000000630 9 7 0.000000175 0.000002036 0.000001304 10 6 -0.000002760 0.000002298 0.000001999 11 6 -0.000002562 0.000000967 0.000001156 12 6 -0.000001288 -0.000000290 -0.000000015 13 6 0.000000008 -0.000000176 -0.000000146 14 6 0.000000796 -0.000001223 -0.000001012 15 6 0.000002247 -0.000001206 -0.000001133 16 6 0.000000492 -0.000001762 -0.000001010 17 6 -0.000000280 -0.000002584 -0.000001597 18 6 0.000000093 -0.000001335 -0.000000870 19 6 0.000000099 0.000001488 0.000000880 20 6 0.000000015 -0.000000597 -0.000000496 21 6 -0.000000699 -0.000001044 -0.000000559 22 6 -0.000000722 -0.000000307 -0.000000079 23 6 0.000000190 0.000000707 0.000000484 24 6 0.000000806 0.000001145 0.000000579 25 6 0.000000736 0.000000493 0.000000138 26 6 0.000000568 0.000000119 -0.000000009 27 6 0.000001140 0.000001204 0.000000622 28 6 0.000001398 0.000001582 0.000000724 29 6 0.000001142 0.000000789 0.000000323 30 6 0.000000413 -0.000000269 -0.000000190 31 6 0.000000179 -0.000000550 -0.000000466 32 1 -0.000002983 0.000003071 0.000002448 33 1 -0.000002312 0.000000712 0.000000793 34 1 0.000000580 0.000000452 0.000000157 35 1 0.000000353 -0.000002024 -0.000001316 36 1 -0.000000726 -0.000003100 -0.000001869 37 1 -0.000001283 -0.000001872 -0.000000943 38 1 -0.000001225 -0.000000628 -0.000000177 39 1 0.000001407 0.000001991 0.000001015 40 1 0.000001357 0.000000733 0.000000272 41 1 0.000001456 0.000001818 0.000000915 42 1 0.000001355 0.000001082 0.000000460 43 1 0.000000141 -0.000000872 -0.000000571 44 1 -0.000001856 -0.000001089 -0.000000279 45 1 -0.000001685 -0.000000633 -0.000000155 46 1 0.000002734 -0.000000453 -0.000000736 47 1 0.000002741 -0.000001958 -0.000001693 48 1 0.000002599 -0.000000999 -0.000001058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003100 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 0.000000177 RMS 0.000000044 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= 6.28D-11 DEPred=-1.37D-11 R=-4.56D+00 Trust test=-4.56D+00 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-3.45126772D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278083D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002059 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00001 -0.00001 2.59040 D16 0.54158 -0.00000 0.00000 -0.00001 -0.00001 0.54157 D17 1.48100 0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00608 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07742 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32950 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02835 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85476 0.00000 0.00000 0.00003 0.00003 2.85479 D74 -0.28469 0.00000 0.00000 0.00003 0.00003 -0.28466 D75 -0.29986 0.00000 0.00000 0.00003 0.00003 -0.29983 D76 2.84388 0.00000 0.00000 0.00003 0.00003 2.84390 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.697303D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995285 7.984992 6.707000 2 9 0 -2.013257 10.796957 2.824106 3 9 0 2.465003 9.474909 0.055339 4 8 0 1.049349 8.394185 4.508634 5 7 0 1.082631 11.161257 5.094714 6 7 0 2.109829 10.877147 5.921980 7 7 0 2.698297 12.493216 4.451689 8 7 0 -0.529510 7.361454 6.476906 9 7 0 3.814724 4.262541 11.911970 10 6 0 3.050884 11.702718 5.498306 11 6 0 1.451409 12.117202 4.223884 12 6 0 -0.144338 10.404385 5.144986 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387561 8.322385 4.373126 15 6 0 -1.376796 7.100107 3.447923 16 6 0 -1.519751 7.874607 5.800606 17 6 0 -2.201347 7.297035 8.062449 18 6 0 -0.888213 7.035640 7.764944 19 6 0 3.015739 4.734966 11.210633 20 6 0 0.111599 6.450097 8.664308 21 6 0 -0.089919 6.416680 10.052584 22 6 0 0.857135 5.851883 10.892020 23 6 0 2.034204 5.314805 10.349165 24 6 0 2.251426 5.349823 8.964344 25 6 0 1.294778 5.913937 8.134132 26 6 0 0.063573 9.644276 2.769432 27 6 0 1.204420 9.322826 2.034225 28 6 0 1.351657 9.799483 0.739531 29 6 0 0.395582 10.598720 0.128777 30 6 0 -0.747997 10.925732 0.851695 31 6 0 -0.893004 10.448036 2.145213 32 1 0 4.024829 11.739397 5.967471 33 1 0 0.788540 12.504020 3.463087 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957266 4.125858 36 1 0 -2.739491 7.104877 8.980149 37 1 0 -0.985600 6.851364 10.484964 38 1 0 0.697372 5.831388 11.965103 39 1 0 3.163182 4.933160 8.548630 40 1 0 1.454070 5.936135 7.061428 41 1 0 1.973103 8.705232 2.482055 42 1 0 0.544974 10.954414 -0.884950 43 1 0 -1.528244 11.547349 0.425290 44 1 0 -0.975344 11.056835 4.874954 45 1 0 -0.275453 10.079371 6.178278 46 1 0 -0.498780 6.482916 3.651681 47 1 0 -2.274107 6.495436 3.601928 48 1 0 -1.346563 7.413056 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893709 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621614 4.241521 4.796236 0.000000 5 N 5.414565 3.856539 5.490904 2.828654 0.000000 6 N 5.919713 5.157817 6.042342 3.047501 1.349156 7 N 7.604431 5.265459 5.337837 4.418633 2.190427 8 N 2.553779 5.229449 7.393939 2.726430 4.352925 9 N 9.344761 12.619557 13.021913 8.917800 10.076289 10 C 7.199901 5.798040 5.910354 3.991489 2.080886 11 C 6.558514 3.963122 5.038439 3.755475 1.344683 12 C 4.052314 3.005571 5.794575 2.422959 1.442509 13 C 4.016607 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744878 3.802753 5.648782 2.947189 5.025300 16 C 1.735205 4.200384 7.172679 2.922229 4.251204 17 C 1.714895 6.302782 9.520072 4.939672 5.875727 18 C 2.541705 6.310714 8.753977 4.025338 5.294815 19 C 8.183996 11.505319 12.133053 7.885009 9.079570 20 C 3.979910 7.584073 9.423500 4.682786 5.989986 21 C 4.700392 8.668157 10.762217 5.995318 6.961778 22 C 6.075004 9.888586 11.538857 6.873708 7.864417 23 C 6.759513 10.151967 11.111027 6.675652 7.918065 24 C 6.290285 9.249935 9.819996 5.528696 7.079045 25 C 4.972989 7.936205 8.906001 4.399557 6.067737 26 C 5.254928 2.375896 3.627928 2.357817 2.957472 27 C 6.423562 3.626350 2.351210 2.647475 3.572290 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848730 3.620304 2.356024 4.946770 5.044701 30 C 6.926966 2.346885 3.614200 4.797122 4.627080 31 C 5.594289 1.355584 4.073177 3.684670 3.620963 32 H 7.995277 6.872220 6.520297 4.708729 3.122896 33 H 6.727698 3.342518 4.857860 4.248757 2.133473 34 H 4.076001 4.769019 5.747059 0.978935 3.238996 35 H 2.859139 2.265272 6.244623 3.361279 4.105007 36 H 2.450967 7.214966 10.599814 6.001006 6.794074 37 H 4.426845 8.678279 11.294545 6.499064 7.204690 38 H 6.776531 10.749986 12.579437 7.892448 8.703917 39 H 7.115616 9.692771 9.656652 5.724382 7.419395 40 H 4.911231 7.321532 7.913924 3.566870 5.595340 41 H 6.561539 4.514795 2.592937 2.248799 3.694724 42 H 8.887553 4.508484 2.599922 5.991653 6.007348 43 H 7.369021 2.559813 4.514188 5.767159 5.363697 44 H 4.107648 2.313175 6.129206 3.365007 2.072307 45 H 3.473248 3.845174 6.735419 2.717105 2.046700 46 H 4.221818 4.646447 5.538024 2.604615 5.144908 47 H 3.518572 4.379056 6.626818 3.933538 5.938516 48 H 4.646176 3.474806 4.927620 3.338425 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431044 6.391809 0.000000 9 N 9.085134 11.164506 7.616794 0.000000 10 C 1.321610 1.358164 5.711694 9.852653 0.000000 11 C 2.203357 1.322124 5.622926 11.242225 2.086688 12 C 2.430738 3.595059 3.343919 9.959341 3.466979 13 C 3.268104 4.342751 2.936114 9.932266 4.233654 14 C 4.599727 5.839198 2.466887 10.018995 5.691438 15 C 5.704694 6.833707 3.156095 10.326846 6.707641 16 C 4.712093 6.398675 1.304333 8.879888 5.969633 17 C 5.998753 8.002774 2.305024 7.760159 7.319207 18 C 5.209793 7.322967 1.376178 6.856057 6.514273 19 C 8.155790 10.294393 6.471121 1.163372 9.010077 20 C 5.577818 7.807461 2.454856 5.389419 6.800955 21 C 6.465025 8.721723 3.724421 4.831549 7.651685 22 C 7.178010 9.432658 4.867732 3.509079 8.254511 23 C 7.109524 9.314012 5.075016 2.592271 8.085165 24 C 6.310890 8.461193 4.238822 3.509214 7.280922 25 C 5.494668 7.669234 2.858274 4.832110 6.598596 26 C 3.955463 4.229446 4.394130 11.252564 4.539599 27 C 4.283727 4.257602 5.156638 11.401317 4.590553 28 C 5.347331 4.780141 6.511547 12.710146 5.399594 29 C 6.047922 5.251588 7.185710 13.808741 6.091082 30 C 5.820422 5.224356 6.662943 13.694751 6.051958 31 C 4.844079 4.732868 5.331292 12.482491 5.326510 32 H 2.100660 2.150703 6.337816 9.554297 1.081679 33 H 3.230893 2.150493 6.104617 12.184555 3.146808 34 H 3.245665 4.995455 1.870688 8.083820 4.361171 35 H 5.084543 6.084251 3.317759 10.924785 6.118691 36 H 6.862822 8.894419 3.349041 7.722188 8.172626 37 H 6.827110 9.044445 4.066047 5.637504 8.043357 38 H 7.998378 10.238898 5.828091 3.490270 9.046048 39 H 6.583299 8.611357 4.881047 3.490887 7.425900 40 H 5.112920 7.166180 2.511531 5.648129 6.184387 41 H 4.070502 4.330610 4.901800 10.585479 4.386833 42 H 6.984914 5.956880 8.262009 14.806539 6.898224 43 H 6.625582 5.913560 7.425715 14.613676 6.835791 44 H 3.262949 3.967112 4.052266 10.891591 4.125074 45 H 2.528182 4.201303 2.746051 9.134565 3.763261 46 H 5.591812 6.854561 2.958829 9.579601 6.576965 47 H 6.618226 7.837107 3.472622 10.541180 7.685542 48 H 6.028581 6.809860 4.157303 11.270447 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325131 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811377 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953197 2.505704 1.501892 2.481009 17 C 7.163185 4.732705 4.781184 3.914677 4.691750 18 C 6.620817 4.331971 4.226437 3.661897 4.345059 19 C 10.283929 8.883719 8.850378 8.888764 9.227564 20 C 7.323151 5.299766 5.225424 4.916013 5.463379 21 C 8.297312 6.323706 6.461976 6.129586 6.763481 22 C 9.169047 7.399771 7.522652 7.323798 7.871664 23 C 9.172313 7.598246 7.554881 7.514457 7.902491 24 C 8.301169 6.773165 6.532753 6.569447 6.830694 25 C 7.334512 5.583025 5.284151 5.209677 5.523121 26 C 3.186987 2.502848 1.520204 2.534762 3.001301 27 C 3.558673 3.558898 2.529422 3.631763 3.688048 28 C 4.185987 4.691688 3.804271 4.784155 4.697497 29 C 4.493380 5.048924 4.347065 5.135737 5.137932 30 C 4.198648 4.366756 3.844404 4.425713 4.665962 31 C 3.550108 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596352 7.553058 33 H 1.080664 2.847370 3.527434 4.801006 5.821614 34 H 4.367840 2.664206 1.921353 2.471337 3.047986 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081405 5.685952 5.839993 4.953252 5.697586 37 H 8.536345 6.468929 6.753579 6.299210 7.052294 38 H 10.000325 8.254378 8.482537 8.257731 8.857436 39 H 8.558274 7.242843 6.880254 7.044923 7.164096 40 H 6.801268 5.117900 4.578754 4.582141 4.735615 41 H 3.866222 3.802878 2.723067 3.875150 3.838119 42 H 5.317319 6.094080 5.431388 6.189477 6.109228 43 H 4.861314 5.049465 4.694528 5.099568 5.379332 44 H 2.727159 1.090495 2.193534 2.810511 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989644 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217349 5.715419 10.201494 6.704822 27 C 4.868683 7.214053 6.515480 10.418053 7.307862 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977099 8.523774 12.808449 9.494578 30 C 5.864869 8.202112 7.933819 12.641159 9.044730 31 C 4.514116 6.830391 6.574636 11.406107 7.713063 32 H 6.760681 7.930245 7.035213 8.807444 7.110766 33 H 5.676589 7.563481 7.156861 11.195673 8.010052 34 H 2.411574 4.130464 3.107317 7.020439 3.705660 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611673 2.942314 37 H 4.824474 2.746861 2.727994 4.584370 2.163250 38 H 6.862317 5.077539 4.648186 2.673236 3.408985 39 H 6.175241 5.882385 4.631241 2.673440 3.409786 40 H 3.767088 4.026930 2.681443 4.593204 2.153046 41 H 4.889044 7.109842 6.235671 9.645630 6.838939 42 H 7.644930 10.048614 9.603722 13.823507 10.567167 43 H 6.510232 8.766096 8.639194 13.541786 9.826112 44 H 3.358539 5.079301 4.952741 9.799775 6.063224 45 H 2.559667 3.873055 3.486729 8.044825 4.416082 46 H 2.756278 4.797541 4.168465 8.517332 5.049760 47 H 2.702842 4.532561 4.420772 9.432610 5.596547 48 H 3.435154 5.726780 5.396695 10.188784 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967762 8.999356 8.948746 7.848946 6.649158 27 C 8.626418 9.519905 9.267741 8.056521 6.988388 28 C 10.012714 10.904179 10.626536 9.394498 8.353492 29 C 10.779940 11.772548 11.621582 10.443290 9.318876 30 C 10.267472 11.363473 11.376514 10.290887 9.073308 31 C 8.911974 10.034652 10.110560 9.076329 7.823784 32 H 7.870872 8.303511 8.027279 7.276871 6.788489 33 H 9.013815 9.972195 10.032675 9.142559 8.093462 34 H 5.029118 5.919988 5.767524 4.660862 3.470305 35 H 6.798029 8.064152 8.383623 7.524474 6.151316 36 H 2.940062 4.261568 5.278895 5.290531 4.290619 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413705 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173521 8.950670 8.566805 7.304539 6.340144 42 H 11.858489 12.838625 12.658133 11.460017 10.359173 43 H 11.003514 12.152399 12.248222 11.207616 9.956457 44 H 7.008771 8.164226 8.485003 7.726909 6.498084 45 H 5.334789 6.432244 6.740319 6.042839 4.862286 46 H 6.414290 7.393187 7.255122 6.088672 4.861375 47 H 6.810863 7.960168 8.092011 7.109739 5.797928 48 H 7.817833 8.910151 8.888499 7.764007 6.487891 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409709 6.183887 6.968710 7.043655 33 H 3.030656 3.512065 3.879353 3.860338 3.416330 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062527 4.102169 36 H 7.271775 8.289729 9.586771 10.019102 9.199823 37 H 8.272276 9.072999 10.446417 11.099592 10.462160 38 H 9.974977 10.538955 11.924233 12.763900 12.310535 39 H 8.074733 8.095887 9.377886 10.519130 10.509569 40 H 5.839950 6.066694 7.409610 8.421504 8.264742 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978429 4.908929 4.961401 4.031809 45 H 3.453184 4.464926 5.683818 6.108721 5.414066 46 H 3.329984 3.685396 4.785849 5.490954 5.257437 47 H 4.009112 4.748892 5.679454 6.002245 5.433260 48 H 2.665062 3.207688 3.966854 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989118 4.939226 0.000000 35 H 2.822377 7.099864 4.712157 3.477652 0.000000 36 H 7.829596 8.735619 8.487387 5.170400 5.219458 37 H 9.082734 8.330967 9.187320 5.557960 6.815587 38 H 10.966903 9.052521 10.808173 6.942231 8.936792 39 H 9.373913 7.330053 9.424414 4.961395 8.060586 40 H 7.073554 6.440760 7.518517 2.702733 5.604247 41 H 3.371261 5.056071 4.098342 3.176402 4.531535 42 H 3.392062 7.725364 4.622340 6.934254 6.071689 43 H 2.137792 7.847882 3.938391 6.552724 4.573022 44 H 2.798017 5.163449 2.683095 3.642086 2.564056 45 H 4.096694 4.614385 3.792528 2.553044 3.056115 46 H 4.259933 7.311396 6.160070 2.614720 3.063811 47 H 4.433114 8.530622 6.745529 3.861263 2.517166 48 H 3.079326 7.764581 5.621796 3.716572 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324838 0.000000 38 H 4.726918 2.462429 0.000000 39 H 6.304294 4.963999 4.308053 0.000000 40 H 4.757458 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731398 9.990729 7.242109 5.376611 42 H 11.087237 12.184113 13.834467 11.493604 9.442166 43 H 9.715364 11.115025 13.068774 11.478049 9.187940 44 H 5.965133 7.011298 8.965126 8.253646 6.074889 45 H 4.771748 5.428801 7.244245 6.627689 4.575763 46 H 5.813794 6.860504 8.424266 6.308076 3.967237 47 H 5.432611 7.011642 8.900188 7.514964 5.116665 48 H 6.732035 8.111480 9.907130 8.017538 5.634211 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958049 4.510633 0.000000 45 H 4.539420 7.164356 6.068057 1.773115 0.000000 46 H 3.523765 6.454822 6.092444 4.758597 4.400915 47 H 4.916920 6.925443 6.014080 4.910574 4.845285 48 H 3.563210 5.188126 4.585723 4.419878 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8433027139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888940868 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000011 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2258 259. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2752 383. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000105 -0.000003054 -0.000001901 2 9 -0.000000487 -0.000001647 -0.000000891 3 9 0.000002090 0.000002596 0.000001294 4 8 0.000000635 0.000000632 0.000000325 5 7 -0.000002068 0.000000760 0.000000698 6 7 -0.000002169 0.000001408 0.000001403 7 7 -0.000002975 0.000002099 0.000001918 8 7 0.000000504 -0.000000839 -0.000000638 9 7 0.000000094 0.000002082 0.000001219 10 6 -0.000002713 0.000002343 0.000001835 11 6 -0.000002273 0.000001246 0.000001046 12 6 -0.000001546 -0.000000415 0.000000019 13 6 0.000000200 -0.000000201 -0.000000126 14 6 0.000000750 -0.000001374 -0.000000923 15 6 0.000002338 -0.000001144 -0.000001126 16 6 0.000000287 -0.000001535 -0.000001170 17 6 -0.000000407 -0.000002490 -0.000001506 18 6 -0.000000030 -0.000001419 -0.000000842 19 6 0.000000342 0.000001337 0.000001109 20 6 0.000000051 -0.000000684 -0.000000355 21 6 -0.000000684 -0.000000979 -0.000000553 22 6 -0.000000731 -0.000000275 -0.000000074 23 6 -0.000000033 0.000000820 0.000000391 24 6 0.000000826 0.000001137 0.000000449 25 6 0.000000771 0.000000421 0.000000149 26 6 0.000000438 0.000000172 0.000000026 27 6 0.000001199 0.000001248 0.000000550 28 6 0.000001490 0.000001513 0.000000742 29 6 0.000001099 0.000000825 0.000000328 30 6 0.000000461 -0.000000266 -0.000000280 31 6 0.000000123 -0.000000601 -0.000000338 32 1 -0.000003051 0.000003077 0.000002458 33 1 -0.000002314 0.000000646 0.000000836 34 1 0.000000531 0.000000457 0.000000216 35 1 0.000000352 -0.000001991 -0.000001343 36 1 -0.000000665 -0.000003138 -0.000001863 37 1 -0.000001275 -0.000001819 -0.000000953 38 1 -0.000001199 -0.000000607 -0.000000170 39 1 0.000001404 0.000001937 0.000001021 40 1 0.000001334 0.000000709 0.000000219 41 1 0.000001451 0.000001827 0.000000907 42 1 0.000001354 0.000001083 0.000000460 43 1 0.000000139 -0.000000874 -0.000000579 44 1 -0.000001841 -0.000000983 -0.000000397 45 1 -0.000001739 -0.000000621 -0.000000070 46 1 0.000002710 -0.000000455 -0.000000743 47 1 0.000002731 -0.000001962 -0.000001702 48 1 0.000002602 -0.000001000 -0.000001074 ------------------------------------------------------------------- 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 0.000000239 RMS 0.000000047 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= -5.18D-11 DEPred=-9.70D-12 R= 5.35D+00 Trust test= 5.35D+00 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-3.98341701D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278073D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59041 D16 0.54157 0.00000 0.00000 0.00001 0.00001 0.54158 D17 1.48099 0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94595 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00608 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11333 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07742 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32950 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02835 D73 2.85479 -0.00000 0.00000 -0.00003 -0.00003 2.85476 D74 -0.28466 -0.00000 0.00000 -0.00003 -0.00003 -0.28469 D75 -0.29983 -0.00000 0.00000 -0.00003 -0.00003 -0.29986 D76 2.84390 -0.00000 0.00000 -0.00003 -0.00003 2.84388 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 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 0.000023 0.000004 NO Predicted change in Energy=-1.135579D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995279 7.985000 6.707002 2 9 0 -2.013258 10.796947 2.824103 3 9 0 2.465014 9.474919 0.055345 4 8 0 1.049352 8.394187 4.508638 5 7 0 1.082621 11.161264 5.094713 6 7 0 2.109822 10.877160 5.921978 7 7 0 2.698276 12.493239 4.451693 8 7 0 -0.529508 7.361450 6.476905 9 7 0 3.814717 4.262517 11.911963 10 6 0 3.050870 11.702741 5.498307 11 6 0 1.451391 12.117216 4.223887 12 6 0 -0.144342 10.404385 5.144985 13 6 0 -0.083826 9.167761 4.205480 14 6 0 -1.387557 8.322380 4.373125 15 6 0 -1.376785 7.100101 3.447924 16 6 0 -1.519748 7.874606 5.800606 17 6 0 -2.201342 7.297045 8.062452 18 6 0 -0.888211 7.035642 7.764945 19 6 0 3.015734 4.734947 11.210628 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089900 6.416713 10.052587 22 6 0 0.857151 5.851910 10.892022 23 6 0 2.034201 5.314793 10.349162 24 6 0 2.251405 5.349777 8.964336 25 6 0 1.294760 5.913897 8.134127 26 6 0 0.063577 9.644274 2.769434 27 6 0 1.204427 9.322831 2.034228 28 6 0 1.351665 9.799488 0.739536 29 6 0 0.395587 10.598720 0.128779 30 6 0 -0.747995 10.925728 0.851695 31 6 0 -0.893003 10.448030 2.145212 32 1 0 4.024815 11.739427 5.967472 33 1 0 0.788520 12.504031 3.463091 34 1 0 0.848975 7.941035 5.352922 35 1 0 -2.242247 8.957259 4.125853 36 1 0 -2.739485 7.104889 8.980154 37 1 0 -0.985564 6.851428 10.484969 38 1 0 0.697404 5.831441 11.965107 39 1 0 3.163146 4.933083 8.548619 40 1 0 1.454037 5.936071 7.061419 41 1 0 1.973112 8.705240 2.482061 42 1 0 0.544980 10.954415 -0.884947 43 1 0 -1.528243 11.547341 0.425288 44 1 0 -0.975351 11.056831 4.874948 45 1 0 -0.275459 10.079373 6.178278 46 1 0 -0.498769 6.482912 3.651686 47 1 0 -2.274095 6.495429 3.601925 48 1 0 -1.346548 7.413049 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893702 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621610 4.241520 4.796238 0.000000 5 N 5.414555 3.856535 5.490901 2.828658 0.000000 6 N 5.919705 5.157814 6.042336 3.047504 1.349156 7 N 7.604420 5.265454 5.337841 4.418645 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352930 9 N 9.344760 12.619558 13.021913 8.917800 10.076307 10 C 7.199893 5.798035 5.910351 3.991497 2.080886 11 C 6.558502 3.963117 5.038443 3.755485 1.344683 12 C 4.052303 3.005568 5.794574 2.422961 1.442510 13 C 4.016602 2.878394 4.880015 1.405139 2.474953 14 C 2.854047 2.985707 5.900328 2.441730 3.831674 15 C 3.744885 3.802752 5.648785 2.947188 5.025300 16 C 1.735204 4.200380 7.172681 2.922228 4.251204 17 C 1.714895 6.302776 9.520072 4.939669 5.875720 18 C 2.541704 6.310710 8.753977 4.025336 5.294816 19 C 8.183995 11.505321 12.133052 7.885009 9.079587 20 C 3.979910 7.584071 9.423500 4.682784 5.989992 21 C 4.700393 8.668145 10.762205 5.995304 6.961760 22 C 6.075005 9.888577 11.538846 6.873696 7.864405 23 C 6.759512 10.151967 11.111026 6.675651 7.918078 24 C 6.290283 9.249944 9.820007 5.528708 7.079083 25 C 4.972986 7.936215 8.906014 4.399572 6.067775 26 C 5.254925 2.375896 3.627928 2.357818 2.957471 27 C 6.423561 3.626350 2.351210 2.647476 3.572288 28 C 7.602562 4.082040 1.346480 4.033906 4.571038 29 C 7.848728 3.620304 2.356024 4.946771 5.044697 30 C 6.926961 2.346885 3.614200 4.797123 4.627076 31 C 5.594284 1.355584 4.073177 3.684670 3.620959 32 H 7.995270 6.872216 6.520293 4.708737 3.122896 33 H 6.727684 3.342514 4.857869 4.248767 2.133473 34 H 4.075997 4.769018 5.747060 0.978935 3.239003 35 H 2.859139 2.265269 6.244623 3.361279 4.105007 36 H 2.450968 7.214960 10.599814 6.001002 6.794065 37 H 4.426847 8.678257 11.294523 6.499040 7.204648 38 H 6.776532 10.749971 12.579420 7.892431 8.703891 39 H 7.115613 9.692787 9.656674 5.724405 7.419453 40 H 4.911226 7.321550 7.913949 3.566903 5.595403 41 H 6.561539 4.514795 2.592937 2.248800 3.694723 42 H 8.887551 4.508484 2.599922 5.991654 6.007344 43 H 7.369016 2.559814 4.514188 5.767159 5.363693 44 H 4.107636 2.313170 6.129203 3.365008 2.072306 45 H 3.473236 3.845171 6.735419 2.717108 2.046701 46 H 4.221823 4.646447 5.538031 2.604615 5.144910 47 H 3.518584 4.379053 6.626820 3.933537 5.938517 48 H 4.646182 3.474806 4.927622 3.338422 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431052 6.391817 0.000000 9 N 9.085158 11.164535 7.616793 0.000000 10 C 1.321610 1.358164 5.711704 9.852683 0.000000 11 C 2.203357 1.322123 5.622932 11.242247 2.086688 12 C 2.430739 3.595059 3.343922 9.959352 3.466979 13 C 3.268104 4.342755 2.936114 9.932268 4.233656 14 C 4.599728 5.839201 2.466886 10.018993 5.691441 15 C 5.704695 6.833712 3.156091 10.326836 6.707644 16 C 4.712094 6.398676 1.304333 8.879887 5.969635 17 C 5.998749 8.002766 2.305024 7.760158 7.319202 18 C 5.209797 7.322970 1.376178 6.856056 6.514277 19 C 8.155812 10.294420 6.471120 1.163372 9.010105 20 C 5.577828 7.807471 2.454856 5.389419 6.800967 21 C 6.465006 8.721704 3.724418 4.831550 7.651666 22 C 7.177998 9.432647 4.867729 3.509080 8.254501 23 C 7.109543 9.314034 5.075015 2.592271 8.085189 24 C 6.310939 8.461246 4.238823 3.509214 7.280978 25 C 5.494716 7.669284 2.858277 4.832110 6.598649 26 C 3.955459 4.229449 4.394130 11.252565 4.539599 27 C 4.283722 4.257607 5.156638 11.401317 4.590552 28 C 5.347325 4.780144 6.511547 12.710146 5.399590 29 C 6.047915 5.251587 7.185710 13.808742 6.091077 30 C 5.820416 5.224353 6.662942 13.694753 6.051952 31 C 4.844075 4.732866 5.331291 12.482492 5.326507 32 H 2.100660 2.150703 6.337827 9.554334 1.081679 33 H 3.230893 2.150493 6.104622 12.184574 3.146808 34 H 3.245673 4.995467 1.870687 8.083820 4.361182 35 H 5.084544 6.084250 3.317759 10.924785 6.118692 36 H 6.862816 8.894409 3.349041 7.722185 8.172619 37 H 6.827066 9.044398 4.066041 5.637506 8.043310 38 H 7.998351 10.238868 5.828087 3.490270 9.046019 39 H 6.583371 8.611438 4.881051 3.490887 7.425986 40 H 5.112997 7.166258 2.511536 5.648130 6.184471 41 H 4.070498 4.330618 4.901802 10.585478 4.386834 42 H 6.984907 5.956878 8.262009 14.806539 6.898218 43 H 6.625576 5.913555 7.425714 14.613678 6.835785 44 H 3.262950 3.967108 4.052268 10.891603 4.125073 45 H 2.528185 4.201303 2.746056 9.134578 3.763263 46 H 5.591814 6.854571 2.958823 9.579587 6.576971 47 H 6.618228 7.837111 3.472620 10.541170 7.685546 48 H 6.028579 6.809863 4.157299 11.270436 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953195 2.505703 1.501892 2.481010 17 C 7.163177 4.732697 4.781181 3.914677 4.691754 18 C 6.620817 4.331969 4.226435 3.661896 4.345058 19 C 10.283950 8.883729 8.850380 8.888763 9.227554 20 C 7.323158 5.299769 5.225423 4.916012 5.463374 21 C 8.297293 6.323690 6.461963 6.129582 6.763480 22 C 9.169035 7.399760 7.522643 7.323794 7.871661 23 C 9.172329 7.598253 7.554881 7.514454 7.902483 24 C 8.301212 6.773191 6.532765 6.569447 6.830681 25 C 7.334554 5.583051 5.284165 5.209678 5.523109 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558678 3.558897 2.529422 3.631765 3.688051 28 C 4.185990 4.691686 3.804271 4.784156 4.697499 29 C 4.493379 5.048922 4.347064 5.135737 5.137934 30 C 4.198646 4.366754 3.844404 4.425712 4.665962 31 C 3.550106 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596356 7.553062 33 H 1.080664 2.847369 3.527439 4.801007 5.821618 34 H 4.367851 2.664209 1.921353 2.471335 3.047982 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081395 5.685944 5.839989 4.953253 5.697591 37 H 8.536301 6.468894 6.753556 6.299202 7.052297 38 H 10.000298 8.254357 8.482521 8.257726 8.857436 39 H 8.558340 7.242882 6.880275 7.044926 7.164079 40 H 6.801335 5.117946 4.578781 4.582145 4.735596 41 H 3.866230 3.802877 2.723067 3.875151 3.838121 42 H 5.317318 6.094078 5.431388 6.189477 6.109230 43 H 4.861310 5.049462 4.694528 5.099566 5.379332 44 H 2.727155 1.090495 2.193534 2.810509 4.225312 45 H 3.309752 1.091109 2.181672 2.753609 4.188534 46 H 5.989651 4.211117 2.772594 2.166578 1.092407 47 H 6.772783 4.711350 3.507551 2.172200 1.092936 48 H 5.768929 4.233531 2.815952 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590448 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032129 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942894 3.760036 2.451131 2.424764 25 C 4.148633 3.760447 2.481928 3.717060 1.403020 26 C 3.850538 6.217346 5.715417 10.201495 6.704821 27 C 4.868684 7.214052 6.515479 10.418053 7.307861 28 C 6.128997 8.515350 7.874786 11.749999 8.692422 29 C 6.577152 8.977097 8.523772 12.808450 9.494577 30 C 5.864867 8.202108 7.933817 12.641160 9.044729 31 C 4.514113 6.830387 6.574634 11.406108 7.713062 32 H 6.760684 7.930241 7.035219 8.807478 7.110780 33 H 5.676588 7.563471 7.156860 11.195690 8.010057 34 H 2.411572 4.130461 3.107314 7.020439 3.705658 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611670 2.942312 37 H 4.824470 2.746867 2.727993 4.584372 2.163249 38 H 6.862315 5.077542 4.648186 2.673237 3.408985 39 H 6.175243 5.882380 4.631240 2.673440 3.409785 40 H 3.767090 4.026923 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645630 6.838939 42 H 7.644929 10.048612 9.603721 13.823507 10.567166 43 H 6.510230 8.766091 8.639191 13.541787 9.826111 44 H 3.358536 5.079294 4.952740 9.799786 6.063227 45 H 2.559666 3.873047 3.486729 8.044837 4.416087 46 H 2.756277 4.797543 4.168461 8.517319 5.049752 47 H 2.702844 4.532569 4.420774 9.432600 5.596545 48 H 3.435154 5.726784 5.396694 10.188773 6.502489 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967750 8.999346 8.948746 7.848957 6.649170 27 C 8.626406 9.519895 9.267740 8.056532 6.988401 28 C 10.012702 10.904169 10.626536 9.394509 8.353504 29 C 10.779928 11.772538 11.621582 10.443301 9.318888 30 C 10.267460 11.363463 11.376514 10.290898 9.073318 31 C 8.911962 10.034642 10.110560 9.076339 7.823795 32 H 7.870853 8.303501 8.027308 7.276936 6.788548 33 H 9.013796 9.972183 10.032688 9.142597 8.093498 34 H 5.029105 5.919978 5.767523 4.660873 3.470318 35 H 6.798026 8.064149 8.383623 7.524477 6.151319 36 H 2.940068 4.261571 5.278892 5.290525 4.290612 37 H 1.085425 2.135493 3.390970 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159207 1.085231 2.150504 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173509 8.950659 8.566805 7.304551 6.340158 42 H 11.858477 12.838614 12.658133 11.460028 10.359184 43 H 11.003502 12.152389 12.248222 11.207626 9.956467 44 H 7.008756 8.164217 8.485011 7.726934 6.498108 45 H 5.334772 6.432234 6.740329 6.042868 4.862317 46 H 6.414288 7.393182 7.255109 6.088654 4.861357 47 H 6.810869 7.960171 8.092003 7.109720 5.797910 48 H 7.817831 8.910147 8.888490 7.763994 6.487880 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505317 5.409707 6.183883 6.968704 7.043649 33 H 3.030662 3.512074 3.879361 3.860342 3.416330 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062525 4.102167 36 H 7.271773 8.289728 9.586770 10.019100 9.199820 37 H 8.272254 9.072977 10.446395 11.099570 10.462138 38 H 9.974961 10.538939 11.924215 12.763883 12.310519 39 H 8.074753 8.095909 9.377907 10.519150 10.509588 40 H 5.839974 6.066720 7.409635 8.421527 8.264762 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961397 4.031805 45 H 3.453183 4.464926 5.683818 6.108720 5.414064 46 H 3.329987 3.685401 4.785855 5.490959 5.257440 47 H 4.009112 4.748894 5.679456 6.002246 5.433259 48 H 2.665062 3.207689 3.966855 4.283290 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360998 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989129 4.939236 0.000000 35 H 2.822374 7.099865 4.712154 3.477652 0.000000 36 H 7.829592 8.735613 8.487374 5.170396 5.219459 37 H 9.082712 8.330919 9.187277 5.557939 6.815580 38 H 10.966887 9.052490 10.808146 6.942215 8.936789 39 H 9.373932 7.330150 9.424473 4.961415 8.060590 40 H 7.073575 6.440851 7.518576 2.702766 5.604252 41 H 3.371261 5.056072 4.098353 3.176403 4.531536 42 H 3.392062 7.725357 4.622344 6.934255 6.071687 43 H 2.137792 7.847876 3.938388 6.552724 4.573020 44 H 2.798013 5.163448 2.683089 3.642088 2.564054 45 H 4.096692 4.614387 3.792526 2.553049 3.056116 46 H 4.259935 7.311403 6.160078 2.614715 3.063811 47 H 4.433113 8.530626 6.745531 3.861260 2.517165 48 H 3.079326 7.764581 5.621800 3.716567 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324854 0.000000 38 H 4.726925 2.462430 0.000000 39 H 6.304285 4.964000 4.308053 0.000000 40 H 4.757447 4.302352 4.962822 2.477660 0.000000 41 H 8.185042 8.731376 9.990712 7.242132 5.376640 42 H 11.087235 12.184091 13.834450 11.493624 9.442188 43 H 9.715360 11.115003 13.068758 11.478068 9.187959 44 H 5.965126 7.011266 8.965108 8.253683 6.074929 45 H 4.771738 5.428764 7.244224 6.627732 4.575812 46 H 5.813796 6.860505 8.424263 6.308053 3.967211 47 H 5.432621 7.011658 8.900197 7.514938 5.116634 48 H 6.732040 8.111481 9.907127 8.017522 5.634194 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958044 4.510629 0.000000 45 H 4.539420 7.164354 6.068055 1.773115 0.000000 46 H 3.523771 6.454827 6.092446 4.758596 4.400916 47 H 4.916923 6.925444 6.014078 4.910572 4.845286 48 H 3.563210 5.188128 4.585724 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737404 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431387532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887301241 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000012 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 57. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3498 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 57. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2251 853. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000344 -0.000002970 -0.000001831 2 9 -0.000000544 -0.000001606 -0.000000999 3 9 0.000002143 0.000002571 0.000001272 4 8 0.000000630 0.000000863 0.000000431 5 7 -0.000002049 0.000000658 0.000000876 6 7 -0.000002341 0.000001470 0.000001199 7 7 -0.000002703 0.000002221 0.000001759 8 7 0.000000358 -0.000000920 -0.000000638 9 7 0.000000182 0.000002031 0.000001310 10 6 -0.000002757 0.000002292 0.000001999 11 6 -0.000002531 0.000000981 0.000001165 12 6 -0.000001305 -0.000000309 -0.000000019 13 6 0.000000018 -0.000000162 -0.000000146 14 6 0.000000788 -0.000001234 -0.000001005 15 6 0.000002252 -0.000001209 -0.000001132 16 6 0.000000482 -0.000001752 -0.000001018 17 6 -0.000000286 -0.000002583 -0.000001592 18 6 0.000000080 -0.000001326 -0.000000876 19 6 0.000000001 0.000001546 0.000000794 20 6 0.000000020 -0.000000600 -0.000000496 21 6 -0.000000671 -0.000001059 -0.000000533 22 6 -0.000000634 -0.000000351 -0.000000102 23 6 0.000000178 0.000000714 0.000000484 24 6 0.000000803 0.000001137 0.000000670 25 6 0.000000763 0.000000475 0.000000163 26 6 0.000000568 0.000000121 -0.000000005 27 6 0.000001144 0.000001204 0.000000621 28 6 0.000001398 0.000001583 0.000000722 29 6 0.000001140 0.000000788 0.000000325 30 6 0.000000419 -0.000000271 -0.000000197 31 6 0.000000169 -0.000000543 -0.000000457 32 1 -0.000002982 0.000003071 0.000002447 33 1 -0.000002309 0.000000707 0.000000797 34 1 0.000000579 0.000000450 0.000000165 35 1 0.000000351 -0.000002024 -0.000001316 36 1 -0.000000727 -0.000003102 -0.000001867 37 1 -0.000001295 -0.000001866 -0.000000940 38 1 -0.000001225 -0.000000628 -0.000000196 39 1 0.000001393 0.000002000 0.000001021 40 1 0.000001358 0.000000736 0.000000260 41 1 0.000001457 0.000001816 0.000000915 42 1 0.000001354 0.000001082 0.000000462 43 1 0.000000142 -0.000000872 -0.000000572 44 1 -0.000001852 -0.000001087 -0.000000284 45 1 -0.000001687 -0.000000635 -0.000000149 46 1 0.000002730 -0.000000452 -0.000000736 47 1 0.000002741 -0.000001957 -0.000001693 48 1 0.000002599 -0.000000998 -0.000001058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003102 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 0.000000185 RMS 0.000000045 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= 3.41D-11 DEPred=-1.14D-11 R=-3.00D+00 Trust test=-3.00D+00 RLast= 6.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-3.63725009D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278084D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00000 -0.00000 2.59040 D16 0.54158 -0.00000 0.00000 -0.00001 -0.00001 0.54157 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00608 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11333 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07742 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32950 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02835 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85476 0.00000 0.00000 0.00003 0.00003 2.85479 D74 -0.28469 0.00000 0.00000 0.00003 0.00003 -0.28466 D75 -0.29986 0.00000 0.00000 0.00003 0.00003 -0.29983 D76 2.84388 0.00000 0.00000 0.00003 0.00003 2.84390 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 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 0.000021 0.000004 NO Predicted change in Energy=-1.038250D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995284 7.984993 6.707001 2 9 0 -2.013257 10.796956 2.824106 3 9 0 2.465004 9.474909 0.055339 4 8 0 1.049349 8.394186 4.508634 5 7 0 1.082630 11.161257 5.094714 6 7 0 2.109828 10.877147 5.921980 7 7 0 2.698296 12.493216 4.451689 8 7 0 -0.529510 7.361453 6.476906 9 7 0 3.814723 4.262539 11.911969 10 6 0 3.050883 11.702719 5.498306 11 6 0 1.451408 12.117203 4.223884 12 6 0 -0.144338 10.404384 5.144986 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387561 8.322385 4.373126 15 6 0 -1.376795 7.100106 3.447923 16 6 0 -1.519751 7.874607 5.800606 17 6 0 -2.201346 7.297036 8.062449 18 6 0 -0.888213 7.035640 7.764944 19 6 0 3.015739 4.734965 11.210633 20 6 0 0.111599 6.450096 8.664308 21 6 0 -0.089918 6.416682 10.052584 22 6 0 0.857135 5.851884 10.892020 23 6 0 2.034204 5.314804 10.349165 24 6 0 2.251425 5.349821 8.964343 25 6 0 1.294777 5.913935 8.134132 26 6 0 0.063573 9.644276 2.769433 27 6 0 1.204420 9.322827 2.034225 28 6 0 1.351657 9.799484 0.739532 29 6 0 0.395582 10.598720 0.128777 30 6 0 -0.747997 10.925732 0.851695 31 6 0 -0.893004 10.448035 2.145213 32 1 0 4.024828 11.739399 5.967471 33 1 0 0.788539 12.504021 3.463087 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957266 4.125857 36 1 0 -2.739491 7.104878 8.980150 37 1 0 -0.985598 6.851367 10.484964 38 1 0 0.697374 5.831391 11.965103 39 1 0 3.163180 4.933156 8.548629 40 1 0 1.454068 5.936132 7.061427 41 1 0 1.973104 8.705233 2.482056 42 1 0 0.544974 10.954415 -0.884949 43 1 0 -1.528244 11.547349 0.425290 44 1 0 -0.975344 11.056835 4.874954 45 1 0 -0.275453 10.079371 6.178278 46 1 0 -0.498779 6.482916 3.651681 47 1 0 -2.274106 6.495436 3.601928 48 1 0 -1.346562 7.413056 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893709 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621613 4.241521 4.796236 0.000000 5 N 5.414564 3.856538 5.490904 2.828654 0.000000 6 N 5.919711 5.157817 6.042342 3.047501 1.349156 7 N 7.604430 5.265458 5.337836 4.418633 2.190427 8 N 2.553779 5.229449 7.393939 2.726431 4.352925 9 N 9.344761 12.619557 13.021913 8.917801 10.076290 10 C 7.199900 5.798039 5.910354 3.991489 2.080886 11 C 6.558513 3.963121 5.038438 3.755475 1.344683 12 C 4.052313 3.005571 5.794575 2.422959 1.442509 13 C 4.016606 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744879 3.802753 5.648782 2.947189 5.025300 16 C 1.735205 4.200384 7.172680 2.922229 4.251204 17 C 1.714895 6.302782 9.520072 4.939672 5.875726 18 C 2.541705 6.310714 8.753977 4.025338 5.294815 19 C 8.183996 11.505320 12.133052 7.885009 9.079571 20 C 3.979910 7.584073 9.423500 4.682785 5.989986 21 C 4.700392 8.668157 10.762216 5.995317 6.961777 22 C 6.075004 9.888586 11.538856 6.873707 7.864417 23 C 6.759513 10.151967 11.111026 6.675652 7.918065 24 C 6.290285 9.249936 9.819996 5.528696 7.079047 25 C 4.972989 7.936206 8.906002 4.399558 6.067739 26 C 5.254928 2.375896 3.627928 2.357817 2.957472 27 C 6.423562 3.626350 2.351210 2.647475 3.572289 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848730 3.620304 2.356024 4.946770 5.044701 30 C 6.926965 2.346885 3.614200 4.797122 4.627080 31 C 5.594288 1.355584 4.073177 3.684670 3.620963 32 H 7.995276 6.872220 6.520296 4.708729 3.122896 33 H 6.727697 3.342518 4.857860 4.248757 2.133473 34 H 4.076001 4.769019 5.747059 0.978935 3.238997 35 H 2.859139 2.265272 6.244623 3.361279 4.105007 36 H 2.450967 7.214966 10.599814 6.001006 6.794073 37 H 4.426845 8.678278 11.294543 6.499063 7.204687 38 H 6.776531 10.749986 12.579436 7.892448 8.703916 39 H 7.115616 9.692772 9.656653 5.724383 7.419398 40 H 4.911231 7.321533 7.913925 3.566872 5.595343 41 H 6.561538 4.514795 2.592937 2.248799 3.694724 42 H 8.887553 4.508484 2.599922 5.991653 6.007348 43 H 7.369021 2.559813 4.514188 5.767159 5.363697 44 H 4.107647 2.313175 6.129207 3.365007 2.072307 45 H 3.473247 3.845174 6.735419 2.717105 2.046700 46 H 4.221818 4.646447 5.538024 2.604615 5.144908 47 H 3.518573 4.379056 6.626818 3.933538 5.938516 48 H 4.646176 3.474806 4.927621 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431044 6.391809 0.000000 9 N 9.085135 11.164508 7.616794 0.000000 10 C 1.321610 1.358164 5.711695 9.852655 0.000000 11 C 2.203357 1.322124 5.622926 11.242226 2.086688 12 C 2.430738 3.595059 3.343919 9.959342 3.466979 13 C 3.268104 4.342751 2.936114 9.932266 4.233654 14 C 4.599727 5.839198 2.466887 10.018995 5.691438 15 C 5.704694 6.833707 3.156094 10.326845 6.707641 16 C 4.712093 6.398675 1.304333 8.879888 5.969633 17 C 5.998752 8.002773 2.305024 7.760159 7.319206 18 C 5.209793 7.322967 1.376178 6.856057 6.514273 19 C 8.155792 10.294394 6.471121 1.163372 9.010078 20 C 5.577819 7.807461 2.454856 5.389419 6.800956 21 C 6.465024 8.721722 3.724421 4.831549 7.651684 22 C 7.178009 9.432657 4.867732 3.509080 8.254511 23 C 7.109525 9.314013 5.075016 2.592271 8.085167 24 C 6.310893 8.461196 4.238822 3.509214 7.280925 25 C 5.494670 7.669237 2.858274 4.832110 6.598599 26 C 3.955463 4.229446 4.394131 11.252564 4.539599 27 C 4.283727 4.257601 5.156638 11.401317 4.590553 28 C 5.347331 4.780141 6.511547 12.710146 5.399593 29 C 6.047921 5.251588 7.185710 13.808741 6.091081 30 C 5.820421 5.224356 6.662943 13.694752 6.051957 31 C 4.844079 4.732867 5.331292 12.482491 5.326510 32 H 2.100660 2.150703 6.337817 9.554299 1.081679 33 H 3.230893 2.150493 6.104618 12.184556 3.146808 34 H 3.245665 4.995455 1.870688 8.083820 4.361171 35 H 5.084543 6.084251 3.317759 10.924785 6.118691 36 H 6.862821 8.894417 3.349041 7.722188 8.172625 37 H 6.827108 9.044443 4.066047 5.637504 8.043354 38 H 7.998376 10.238896 5.828091 3.490270 9.046047 39 H 6.583303 8.611361 4.881048 3.490887 7.425905 40 H 5.112924 7.166184 2.511531 5.648129 6.184391 41 H 4.070502 4.330610 4.901800 10.585479 4.386833 42 H 6.984914 5.956880 8.262009 14.806539 6.898224 43 H 6.625581 5.913560 7.425715 14.613677 6.835790 44 H 3.262949 3.967112 4.052266 10.891592 4.125074 45 H 2.528182 4.201303 2.746052 9.134565 3.763261 46 H 5.591812 6.854561 2.958829 9.579600 6.576965 47 H 6.618226 7.837107 3.472622 10.541179 7.685542 48 H 6.028581 6.809860 4.157302 11.270447 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325130 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811377 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953197 2.505704 1.501892 2.481009 17 C 7.163184 4.732704 4.781184 3.914677 4.691750 18 C 6.620816 4.331970 4.226437 3.661897 4.345059 19 C 10.283931 8.883720 8.850378 8.888764 9.227563 20 C 7.323151 5.299766 5.225424 4.916013 5.463378 21 C 8.297311 6.323706 6.461975 6.129586 6.763481 22 C 9.169046 7.399771 7.522652 7.323798 7.871663 23 C 9.172314 7.598246 7.554881 7.514456 7.902491 24 C 8.301171 6.773166 6.532754 6.569447 6.830693 25 C 7.334514 5.583026 5.284152 5.209677 5.523120 26 C 3.186987 2.502848 1.520204 2.534762 3.001301 27 C 3.558672 3.558898 2.529422 3.631763 3.688049 28 C 4.185987 4.691688 3.804271 4.784155 4.697497 29 C 4.493379 5.048924 4.347065 5.135737 5.137932 30 C 4.198648 4.366756 3.844404 4.425713 4.665962 31 C 3.550107 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596353 7.553058 33 H 1.080664 2.847370 3.527434 4.801006 5.821614 34 H 4.367840 2.664206 1.921353 2.471336 3.047985 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081404 5.685951 5.839992 4.953252 5.697587 37 H 8.536343 6.468927 6.753578 6.299209 7.052295 38 H 10.000323 8.254377 8.482536 8.257731 8.857436 39 H 8.558277 7.242845 6.880255 7.044923 7.164095 40 H 6.801272 5.117903 4.578756 4.582141 4.735614 41 H 3.866222 3.802878 2.723067 3.875150 3.838119 42 H 5.317319 6.094080 5.431388 6.189477 6.109229 43 H 4.861314 5.049465 4.694528 5.099568 5.379332 44 H 2.727159 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989644 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760450 2.481929 3.717060 1.403020 26 C 3.850539 6.217348 5.715419 10.201494 6.704822 27 C 4.868683 7.214053 6.515480 10.418053 7.307861 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977099 8.523774 12.808449 9.494578 30 C 5.864869 8.202112 7.933819 12.641159 9.044730 31 C 4.514116 6.830391 6.574636 11.406107 7.713063 32 H 6.760681 7.930244 7.035213 8.807446 7.110767 33 H 5.676589 7.563480 7.156861 11.195674 8.010053 34 H 2.411574 4.130464 3.107317 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611673 2.942314 37 H 4.824474 2.746861 2.727994 4.584370 2.163250 38 H 6.862317 5.077539 4.648187 2.673236 3.408985 39 H 6.175242 5.882384 4.631241 2.673440 3.409786 40 H 3.767088 4.026929 2.681443 4.593204 2.153046 41 H 4.889044 7.109841 6.235671 9.645630 6.838939 42 H 7.644930 10.048614 9.603722 13.823507 10.567167 43 H 6.510232 8.766095 8.639194 13.541786 9.826112 44 H 3.358538 5.079300 4.952740 9.799776 6.063224 45 H 2.559667 3.873054 3.486729 8.044825 4.416082 46 H 2.756278 4.797541 4.168465 8.517331 5.049759 47 H 2.702842 4.532561 4.420772 9.432609 5.596547 48 H 3.435154 5.726780 5.396695 10.188783 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967761 8.999356 8.948746 7.848946 6.649158 27 C 8.626417 9.519905 9.267740 8.056521 6.988389 28 C 10.012714 10.904179 10.626536 9.394499 8.353493 29 C 10.779940 11.772547 11.621582 10.443291 9.318877 30 C 10.267471 11.363472 11.376515 10.290888 9.073308 31 C 8.911974 10.034651 10.110561 9.076330 7.823785 32 H 7.870870 8.303511 8.027281 7.276875 6.788492 33 H 9.013814 9.972195 10.032675 9.142561 8.093464 34 H 5.029117 5.919988 5.767524 4.660863 3.470305 35 H 6.798028 8.064152 8.383623 7.524475 6.151316 36 H 2.940062 4.261568 5.278895 5.290531 4.290619 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173520 8.950669 8.566805 7.304540 6.340145 42 H 11.858488 12.838624 12.658133 11.460018 10.359173 43 H 11.003514 12.152398 12.248222 11.207617 9.956457 44 H 7.008770 8.164225 8.485003 7.726911 6.498085 45 H 5.334788 6.432244 6.740319 6.042840 4.862288 46 H 6.414290 7.393187 7.255121 6.088670 4.861374 47 H 6.810863 7.960168 8.092011 7.109737 5.797926 48 H 7.817833 8.910151 8.888498 7.764006 6.487891 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409708 6.183887 6.968709 7.043654 33 H 3.030656 3.512065 3.879353 3.860338 3.416329 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009262 5.062527 4.102169 36 H 7.271775 8.289729 9.586771 10.019102 9.199823 37 H 8.272275 9.072998 10.446416 11.099591 10.462160 38 H 9.974976 10.538955 11.924232 12.763899 12.310534 39 H 8.074734 8.095889 9.377887 10.519131 10.509570 40 H 5.839951 6.066695 7.409611 8.421506 8.264743 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978429 4.908929 4.961401 4.031809 45 H 3.453184 4.464926 5.683818 6.108721 5.414066 46 H 3.329984 3.685396 4.785849 5.490954 5.257437 47 H 4.009112 4.748892 5.679454 6.002245 5.433260 48 H 2.665062 3.207688 3.966854 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989118 4.939227 0.000000 35 H 2.822377 7.099864 4.712156 3.477652 0.000000 36 H 7.829596 8.735618 8.487385 5.170399 5.219458 37 H 9.082734 8.330964 9.187318 5.557959 6.815587 38 H 10.966902 9.052519 10.808171 6.942230 8.936792 39 H 9.373914 7.330058 9.424418 4.961396 8.060586 40 H 7.073555 6.440765 7.518520 2.702735 5.604247 41 H 3.371261 5.056071 4.098342 3.176402 4.531535 42 H 3.392062 7.725364 4.622340 6.934254 6.071689 43 H 2.137792 7.847882 3.938390 6.552724 4.573022 44 H 2.798018 5.163449 2.683095 3.642086 2.564056 45 H 4.096694 4.614385 3.792528 2.553044 3.056115 46 H 4.259933 7.311396 6.160070 2.614719 3.063811 47 H 4.433114 8.530622 6.745529 3.861262 2.517166 48 H 3.079326 7.764581 5.621796 3.716571 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324839 0.000000 38 H 4.726919 2.462429 0.000000 39 H 6.304293 4.963999 4.308053 0.000000 40 H 4.757457 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731396 9.990728 7.242110 5.376613 42 H 11.087237 12.184112 13.834466 11.493605 9.442167 43 H 9.715363 11.115024 13.068773 11.478050 9.187941 44 H 5.965132 7.011296 8.965125 8.253648 6.074891 45 H 4.771747 5.428799 7.244244 6.627691 4.575765 46 H 5.813794 6.860504 8.424266 6.308075 3.967235 47 H 5.432612 7.011643 8.900188 7.514962 5.116663 48 H 6.732036 8.111480 9.907130 8.017537 5.634210 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510633 0.000000 45 H 4.539419 7.164355 6.068057 1.773115 0.000000 46 H 3.523765 6.454823 6.092444 4.758597 4.400915 47 H 4.916920 6.925444 6.014080 4.910574 4.845285 48 H 3.563211 5.188127 4.585723 4.419879 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8433091751 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7889005465 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000012 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2371. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2390 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2371. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2344 1313. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000062 -0.000003064 -0.000001910 2 9 -0.000000478 -0.000001650 -0.000000893 3 9 0.000002086 0.000002597 0.000001296 4 8 0.000000634 0.000000626 0.000000319 5 7 -0.000002101 0.000000775 0.000000662 6 7 -0.000002123 0.000001393 0.000001446 7 7 -0.000003020 0.000002072 0.000001929 8 7 0.000000534 -0.000000827 -0.000000687 9 7 0.000000159 0.000002044 0.000001276 10 6 -0.000002710 0.000002357 0.000001815 11 6 -0.000002217 0.000001286 0.000001036 12 6 -0.000001574 -0.000000436 0.000000020 13 6 0.000000210 -0.000000203 -0.000000126 14 6 0.000000744 -0.000001384 -0.000000902 15 6 0.000002341 -0.000001142 -0.000001124 16 6 0.000000235 -0.000001511 -0.000001190 17 6 -0.000000443 -0.000002477 -0.000001512 18 6 -0.000000062 -0.000001428 -0.000000799 19 6 0.000000033 0.000001519 0.000000836 20 6 0.000000059 -0.000000685 -0.000000354 21 6 -0.000000673 -0.000000993 -0.000000472 22 6 -0.000000557 -0.000000357 -0.000000137 23 6 0.000000077 0.000000757 0.000000494 24 6 0.000000816 0.000001122 0.000000648 25 6 0.000000844 0.000000385 0.000000143 26 6 0.000000439 0.000000175 0.000000022 27 6 0.000001198 0.000001249 0.000000550 28 6 0.000001502 0.000001505 0.000000745 29 6 0.000001097 0.000000827 0.000000326 30 6 0.000000460 -0.000000265 -0.000000282 31 6 0.000000114 -0.000000601 -0.000000324 32 1 -0.000003058 0.000003074 0.000002458 33 1 -0.000002317 0.000000637 0.000000841 34 1 0.000000532 0.000000459 0.000000217 35 1 0.000000357 -0.000001993 -0.000001344 36 1 -0.000000661 -0.000003141 -0.000001857 37 1 -0.000001293 -0.000001809 -0.000000962 38 1 -0.000001221 -0.000000594 -0.000000208 39 1 0.000001368 0.000001959 0.000001007 40 1 0.000001323 0.000000718 0.000000197 41 1 0.000001450 0.000001827 0.000000907 42 1 0.000001354 0.000001083 0.000000458 43 1 0.000000139 -0.000000873 -0.000000580 44 1 -0.000001839 -0.000000978 -0.000000400 45 1 -0.000001737 -0.000000618 -0.000000063 46 1 0.000002708 -0.000000456 -0.000000744 47 1 0.000002732 -0.000001962 -0.000001703 48 1 0.000002602 -0.000001000 -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 0.000000197 RMS 0.000000048 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= -5.14D-11 DEPred=-1.04D-11 R= 4.95D+00 Trust test= 4.95D+00 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-3.89214424D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278073D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00001 0.00001 2.59041 D16 0.54157 0.00000 0.00000 0.00001 0.00001 0.54158 D17 1.48099 -0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94595 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00608 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11333 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07742 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32950 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02835 D73 2.85479 -0.00000 0.00000 -0.00003 -0.00003 2.85476 D74 -0.28466 -0.00000 0.00000 -0.00003 -0.00003 -0.28469 D75 -0.29983 -0.00000 0.00000 -0.00003 -0.00003 -0.29986 D76 2.84390 -0.00000 0.00000 -0.00003 -0.00003 2.84388 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 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 0.000022 0.000004 NO Predicted change in Energy=-1.068278D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995279 7.985002 6.707003 2 9 0 -2.013257 10.796947 2.824103 3 9 0 2.465015 9.474919 0.055346 4 8 0 1.049352 8.394187 4.508638 5 7 0 1.082621 11.161265 5.094712 6 7 0 2.109822 10.877161 5.921977 7 7 0 2.698275 12.493241 4.451692 8 7 0 -0.529508 7.361450 6.476905 9 7 0 3.814716 4.262515 11.911963 10 6 0 3.050869 11.702742 5.498306 11 6 0 1.451390 12.117217 4.223886 12 6 0 -0.144343 10.404385 5.144985 13 6 0 -0.083826 9.167761 4.205480 14 6 0 -1.387556 8.322380 4.373125 15 6 0 -1.376785 7.100100 3.447924 16 6 0 -1.519748 7.874606 5.800606 17 6 0 -2.201341 7.297046 8.062453 18 6 0 -0.888210 7.035643 7.764945 19 6 0 3.015733 4.734946 11.210628 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089900 6.416712 10.052587 22 6 0 0.857152 5.851909 10.892022 23 6 0 2.034200 5.314792 10.349161 24 6 0 2.251405 5.349776 8.964336 25 6 0 1.294760 5.913896 8.134127 26 6 0 0.063577 9.644274 2.769434 27 6 0 1.204427 9.322830 2.034229 28 6 0 1.351665 9.799488 0.739536 29 6 0 0.395588 10.598720 0.128779 30 6 0 -0.747994 10.925727 0.851695 31 6 0 -0.893003 10.448030 2.145212 32 1 0 4.024814 11.739429 5.967470 33 1 0 0.788518 12.504032 3.463091 34 1 0 0.848975 7.941035 5.352922 35 1 0 -2.242247 8.957258 4.125853 36 1 0 -2.739484 7.104891 8.980154 37 1 0 -0.985564 6.851428 10.484970 38 1 0 0.697404 5.831441 11.965107 39 1 0 3.163145 4.933082 8.548619 40 1 0 1.454036 5.936070 7.061419 41 1 0 1.973113 8.705240 2.482061 42 1 0 0.544980 10.954415 -0.884947 43 1 0 -1.528243 11.547340 0.425288 44 1 0 -0.975351 11.056831 4.874949 45 1 0 -0.275459 10.079374 6.178278 46 1 0 -0.498768 6.482912 3.651687 47 1 0 -2.274095 6.495428 3.601926 48 1 0 -1.346547 7.413048 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893701 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621610 4.241520 4.796238 0.000000 5 N 5.414554 3.856534 5.490901 2.828658 0.000000 6 N 5.919705 5.157813 6.042335 3.047504 1.349156 7 N 7.604419 5.265453 5.337840 4.418645 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352931 9 N 9.344760 12.619558 13.021913 8.917800 10.076308 10 C 7.199892 5.798034 5.910350 3.991497 2.080886 11 C 6.558501 3.963116 5.038443 3.755485 1.344683 12 C 4.052302 3.005568 5.794574 2.422961 1.442510 13 C 4.016602 2.878394 4.880015 1.405139 2.474953 14 C 2.854047 2.985707 5.900328 2.441730 3.831675 15 C 3.744885 3.802752 5.648785 2.947188 5.025300 16 C 1.735204 4.200380 7.172681 2.922228 4.251204 17 C 1.714895 6.302776 9.520072 4.939669 5.875720 18 C 2.541704 6.310710 8.753977 4.025336 5.294816 19 C 8.183995 11.505320 12.133052 7.885009 9.079588 20 C 3.979910 7.584071 9.423500 4.682784 5.989993 21 C 4.700393 8.668145 10.762205 5.995304 6.961760 22 C 6.075005 9.888577 11.538846 6.873696 7.864407 23 C 6.759512 10.151967 11.111026 6.675651 7.918080 24 C 6.290283 9.249944 9.820007 5.528708 7.079085 25 C 4.972986 7.936215 8.906014 4.399572 6.067777 26 C 5.254925 2.375896 3.627928 2.357818 2.957471 27 C 6.423561 3.626350 2.351210 2.647476 3.572288 28 C 7.602561 4.082040 1.346480 4.033906 4.571037 29 C 7.848728 3.620304 2.356024 4.946771 5.044696 30 C 6.926961 2.346885 3.614200 4.797123 4.627076 31 C 5.594283 1.355584 4.073177 3.684670 3.620959 32 H 7.995270 6.872215 6.520291 4.708737 3.122896 33 H 6.727682 3.342512 4.857870 4.248767 2.133473 34 H 4.075997 4.769018 5.747060 0.978935 3.239004 35 H 2.859139 2.265269 6.244622 3.361279 4.105007 36 H 2.450968 7.214960 10.599814 6.001002 6.794065 37 H 4.426847 8.678257 11.294523 6.499040 7.204648 38 H 6.776533 10.749971 12.579420 7.892431 8.703892 39 H 7.115613 9.692788 9.656674 5.724405 7.419455 40 H 4.911226 7.321550 7.913949 3.566904 5.595404 41 H 6.561538 4.514795 2.592937 2.248800 3.694723 42 H 8.887550 4.508484 2.599922 5.991654 6.007343 43 H 7.369016 2.559814 4.514188 5.767159 5.363692 44 H 4.107635 2.313170 6.129204 3.365008 2.072306 45 H 3.473235 3.845171 6.735418 2.717108 2.046701 46 H 4.221823 4.646447 5.538031 2.604615 5.144910 47 H 3.518585 4.379053 6.626820 3.933537 5.938517 48 H 4.646183 3.474806 4.927622 3.338422 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431053 6.391818 0.000000 9 N 9.085160 11.164538 7.616792 0.000000 10 C 1.321610 1.358164 5.711705 9.852686 0.000000 11 C 2.203357 1.322123 5.622933 11.242249 2.086688 12 C 2.430739 3.595059 3.343922 9.959352 3.466979 13 C 3.268104 4.342755 2.936114 9.932268 4.233656 14 C 4.599728 5.839201 2.466886 10.018993 5.691441 15 C 5.704695 6.833712 3.156090 10.326835 6.707645 16 C 4.712095 6.398677 1.304333 8.879887 5.969636 17 C 5.998749 8.002766 2.305024 7.760158 7.319203 18 C 5.209798 7.322971 1.376178 6.856056 6.514278 19 C 8.155815 10.294422 6.471120 1.163372 9.010108 20 C 5.577830 7.807473 2.454856 5.389418 6.800969 21 C 6.465007 8.721705 3.724418 4.831549 7.651668 22 C 7.178000 9.432649 4.867730 3.509079 8.254503 23 C 7.109545 9.314036 5.075015 2.592271 8.085192 24 C 6.310941 8.461249 4.238823 3.509213 7.280981 25 C 5.494718 7.669286 2.858277 4.832110 6.598652 26 C 3.955459 4.229449 4.394130 11.252564 4.539598 27 C 4.283721 4.257606 5.156638 11.401317 4.590551 28 C 5.347324 4.780143 6.511547 12.710146 5.399589 29 C 6.047914 5.251585 7.185710 13.808741 6.091075 30 C 5.820415 5.224352 6.662943 13.694752 6.051951 31 C 4.844074 4.732865 5.331291 12.482492 5.326506 32 H 2.100660 2.150703 6.337829 9.554337 1.081679 33 H 3.230893 2.150493 6.104622 12.184576 3.146808 34 H 3.245674 4.995468 1.870687 8.083819 4.361183 35 H 5.084544 6.084250 3.317759 10.924784 6.118692 36 H 6.862816 8.894409 3.349041 7.722185 8.172619 37 H 6.827067 9.044399 4.066041 5.637505 8.043311 38 H 7.998352 10.238870 5.828087 3.490270 9.046021 39 H 6.583374 8.611441 4.881050 3.490886 7.425989 40 H 5.113000 7.166261 2.511536 5.648129 6.184473 41 H 4.070498 4.330618 4.901802 10.585478 4.386834 42 H 6.984906 5.956877 8.262009 14.806539 6.898217 43 H 6.625575 5.913553 7.425714 14.613678 6.835783 44 H 3.262950 3.967108 4.052268 10.891603 4.125073 45 H 2.528185 4.201303 2.746057 9.134578 3.763263 46 H 5.591814 6.854571 2.958823 9.579586 6.576972 47 H 6.618228 7.837111 3.472619 10.541168 7.685546 48 H 6.028579 6.809863 4.157299 11.270435 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953194 2.505703 1.501892 2.481010 17 C 7.163176 4.732697 4.781180 3.914677 4.691754 18 C 6.620818 4.331969 4.226435 3.661896 4.345058 19 C 10.283951 8.883729 8.850380 8.888762 9.227553 20 C 7.323159 5.299769 5.225423 4.916012 5.463374 21 C 8.297294 6.323690 6.461963 6.129582 6.763480 22 C 9.169037 7.399761 7.522643 7.323794 7.871660 23 C 9.172331 7.598254 7.554881 7.514454 7.902482 24 C 8.301214 6.773191 6.532766 6.569447 6.830680 25 C 7.334555 5.583052 5.284165 5.209678 5.523108 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558678 3.558897 2.529422 3.631765 3.688051 28 C 4.185990 4.691686 3.804271 4.784156 4.697499 29 C 4.493379 5.048922 4.347064 5.135737 5.137934 30 C 4.198645 4.366753 3.844404 4.425712 4.665963 31 C 3.550105 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596356 7.553062 33 H 1.080664 2.847369 3.527439 4.801007 5.821618 34 H 4.367852 2.664209 1.921353 2.471335 3.047982 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081394 5.685943 5.839989 4.953253 5.697591 37 H 8.536301 6.468894 6.753556 6.299202 7.052298 38 H 10.000299 8.254358 8.482521 8.257726 8.857435 39 H 8.558342 7.242883 6.880275 7.044925 7.164078 40 H 6.801337 5.117946 4.578781 4.582145 4.735595 41 H 3.866231 3.802877 2.723067 3.875151 3.838121 42 H 5.317318 6.094078 5.431388 6.189477 6.109230 43 H 4.861309 5.049462 4.694528 5.099566 5.379332 44 H 2.727155 1.090495 2.193534 2.810509 4.225312 45 H 3.309752 1.091109 2.181672 2.753609 4.188534 46 H 5.989652 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726344 6.610086 5.692689 0.000000 20 C 3.590448 2.535598 1.466745 4.226046 0.000000 21 C 4.716913 3.032129 2.500736 3.716767 1.403224 22 C 5.971890 4.410132 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942894 3.760036 2.451130 2.424764 25 C 4.148633 3.760447 2.481928 3.717060 1.403020 26 C 3.850538 6.217346 5.715417 10.201495 6.704822 27 C 4.868684 7.214052 6.515479 10.418052 7.307861 28 C 6.128997 8.515350 7.874786 11.749999 8.692422 29 C 6.577152 8.977097 8.523772 12.808449 9.494577 30 C 5.864867 8.202108 7.933817 12.641160 9.044729 31 C 4.514113 6.830387 6.574634 11.406108 7.713062 32 H 6.760685 7.930242 7.035221 8.807481 7.110783 33 H 5.676587 7.563471 7.156860 11.195691 8.010058 34 H 2.411572 4.130461 3.107314 7.020439 3.705658 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611670 2.942312 37 H 4.824470 2.746867 2.727993 4.584371 2.163249 38 H 6.862315 5.077542 4.648186 2.673236 3.408984 39 H 6.175243 5.882380 4.631240 2.673440 3.409785 40 H 3.767090 4.026923 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645629 6.838939 42 H 7.644929 10.048612 9.603721 13.823507 10.567166 43 H 6.510230 8.766091 8.639191 13.541787 9.826111 44 H 3.358535 5.079293 4.952739 9.799786 6.063227 45 H 2.559666 3.873046 3.486729 8.044837 4.416087 46 H 2.756277 4.797543 4.168461 8.517317 5.049752 47 H 2.702844 4.532569 4.420773 9.432599 5.596544 48 H 3.435154 5.726784 5.396693 10.188772 6.502489 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967750 8.999346 8.948746 7.848957 6.649170 27 C 8.626406 9.519895 9.267740 8.056532 6.988401 28 C 10.012702 10.904168 10.626536 9.394510 8.353504 29 C 10.779928 11.772538 11.621582 10.443301 9.318888 30 C 10.267460 11.363463 11.376515 10.290898 9.073318 31 C 8.911962 10.034642 10.110560 9.076340 7.823795 32 H 7.870855 8.303504 8.027311 7.276940 6.788551 33 H 9.013797 9.972184 10.032690 9.142599 8.093500 34 H 5.029105 5.919978 5.767523 4.660874 3.470319 35 H 6.798026 8.064149 8.383623 7.524477 6.151319 36 H 2.940068 4.261571 5.278892 5.290525 4.290612 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173509 8.950659 8.566804 7.304552 6.340158 42 H 11.858477 12.838614 12.658133 11.460028 10.359184 43 H 11.003503 12.152389 12.248222 11.207626 9.956467 44 H 7.008756 8.164217 8.485011 7.726934 6.498108 45 H 5.334772 6.432235 6.740329 6.042868 4.862317 46 H 6.414287 7.393181 7.255109 6.088653 4.861356 47 H 6.810869 7.960171 8.092002 7.109719 5.797909 48 H 7.817830 8.910146 8.888489 7.763993 6.487879 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505316 5.409706 6.183882 6.968702 7.043647 33 H 3.030662 3.512075 3.879361 3.860342 3.416329 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062525 4.102167 36 H 7.271772 8.289727 9.586770 10.019100 9.199820 37 H 8.272254 9.072977 10.446395 11.099570 10.462138 38 H 9.974961 10.538938 11.924215 12.763883 12.310519 39 H 8.074753 8.095909 9.377907 10.519150 10.509588 40 H 5.839974 6.066721 7.409635 8.421527 8.264763 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961397 4.031805 45 H 3.453183 4.464926 5.683818 6.108720 5.414064 46 H 3.329987 3.685401 4.785855 5.490959 5.257440 47 H 4.009112 4.748894 5.679456 6.002246 5.433259 48 H 2.665062 3.207689 3.966855 4.283290 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360997 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989131 4.939237 0.000000 35 H 2.822374 7.099865 4.712153 3.477652 0.000000 36 H 7.829592 8.735613 8.487373 5.170395 5.219459 37 H 9.082712 8.330921 9.187277 5.557939 6.815581 38 H 10.966887 9.052493 10.808147 6.942215 8.936789 39 H 9.373932 7.330154 9.424475 4.961415 8.060590 40 H 7.073575 6.440854 7.518577 2.702766 5.604252 41 H 3.371261 5.056071 4.098354 3.176403 4.531536 42 H 3.392062 7.725355 4.622343 6.934255 6.071687 43 H 2.137792 7.847874 3.938386 6.552724 4.573019 44 H 2.798014 5.163448 2.683089 3.642088 2.564054 45 H 4.096692 4.614387 3.792526 2.553049 3.056116 46 H 4.259935 7.311403 6.160078 2.614715 3.063811 47 H 4.433113 8.530627 6.745531 3.861260 2.517165 48 H 3.079326 7.764581 5.621799 3.716566 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324855 0.000000 38 H 4.726925 2.462430 0.000000 39 H 6.304285 4.964000 4.308053 0.000000 40 H 4.757447 4.302352 4.962821 2.477660 0.000000 41 H 8.185041 8.731376 9.990711 7.242132 5.376640 42 H 11.087235 12.184091 13.834449 11.493625 9.442188 43 H 9.715359 11.115003 13.068758 11.478068 9.187959 44 H 5.965124 7.011266 8.965107 8.253684 6.074929 45 H 4.771738 5.428764 7.244224 6.627732 4.575812 46 H 5.813797 6.860505 8.424263 6.308052 3.967210 47 H 5.432622 7.011658 8.900196 7.514937 5.116633 48 H 6.732040 8.111481 9.907127 8.017521 5.634194 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958045 4.510629 0.000000 45 H 4.539420 7.164354 6.068055 1.773115 0.000000 46 H 3.523771 6.454828 6.092446 4.758596 4.400916 47 H 4.916923 6.925444 6.014078 4.910571 4.845286 48 H 3.563210 5.188128 4.585724 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737404 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431535686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887449379 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000011 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2390 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2788 2669. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000358 -0.000002969 -0.000001833 2 9 -0.000000549 -0.000001605 -0.000000997 3 9 0.000002137 0.000002572 0.000001275 4 8 0.000000627 0.000000865 0.000000427 5 7 -0.000002044 0.000000630 0.000000890 6 7 -0.000002363 0.000001493 0.000001168 7 7 -0.000002672 0.000002236 0.000001765 8 7 0.000000367 -0.000000929 -0.000000615 9 7 0.000000168 0.000002040 0.000001298 10 6 -0.000002752 0.000002280 0.000002006 11 6 -0.000002549 0.000000966 0.000001182 12 6 -0.000001297 -0.000000301 -0.000000014 13 6 0.000000026 -0.000000152 -0.000000143 14 6 0.000000784 -0.000001237 -0.000001010 15 6 0.000002255 -0.000001208 -0.000001132 16 6 0.000000487 -0.000001757 -0.000000991 17 6 -0.000000284 -0.000002583 -0.000001595 18 6 0.000000089 -0.000001320 -0.000000909 19 6 0.000000096 0.000001489 0.000000878 20 6 0.000000017 -0.000000599 -0.000000497 21 6 -0.000000699 -0.000001044 -0.000000541 22 6 -0.000000698 -0.000000320 -0.000000082 23 6 0.000000180 0.000000714 0.000000482 24 6 0.000000802 0.000001146 0.000000591 25 6 0.000000755 0.000000480 0.000000138 26 6 0.000000560 0.000000121 0.000000001 27 6 0.000001146 0.000001205 0.000000617 28 6 0.000001405 0.000001583 0.000000716 29 6 0.000001131 0.000000789 0.000000331 30 6 0.000000424 -0.000000273 -0.000000201 31 6 0.000000176 -0.000000543 -0.000000464 32 1 -0.000002978 0.000003074 0.000002446 33 1 -0.000002317 0.000000710 0.000000786 34 1 0.000000577 0.000000448 0.000000169 35 1 0.000000348 -0.000002023 -0.000001317 36 1 -0.000000723 -0.000003102 -0.000001868 37 1 -0.000001288 -0.000001870 -0.000000945 38 1 -0.000001227 -0.000000630 -0.000000179 39 1 0.000001405 0.000001996 0.000001017 40 1 0.000001354 0.000000737 0.000000272 41 1 0.000001458 0.000001815 0.000000916 42 1 0.000001354 0.000001081 0.000000463 43 1 0.000000143 -0.000000873 -0.000000571 44 1 -0.000001853 -0.000001089 -0.000000286 45 1 -0.000001687 -0.000000633 -0.000000155 46 1 0.000002729 -0.000000452 -0.000000736 47 1 0.000002738 -0.000001959 -0.000001693 48 1 0.000002598 -0.000000998 -0.000001059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003102 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 0.000000190 RMS 0.000000046 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= 3.68D-11 DEPred=-1.07D-11 R=-3.45D+00 Trust test=-3.45D+00 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-3.81697818D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278084D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00001 0.00001 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00001 -0.00001 2.59040 D16 0.54158 -0.00000 0.00000 -0.00001 -0.00001 0.54157 D17 1.48100 0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00608 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11333 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07742 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32950 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02835 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85476 0.00000 0.00000 0.00003 0.00003 2.85479 D74 -0.28469 0.00000 0.00000 0.00003 0.00003 -0.28466 D75 -0.29986 0.00000 0.00000 0.00003 0.00003 -0.29983 D76 2.84388 0.00000 0.00000 0.00003 0.00003 2.84390 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 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 0.000022 0.000004 NO Predicted change in Energy=-1.082133D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995284 7.984994 6.707001 2 9 0 -2.013257 10.796956 2.824106 3 9 0 2.465004 9.474909 0.055339 4 8 0 1.049349 8.394186 4.508634 5 7 0 1.082630 11.161257 5.094714 6 7 0 2.109828 10.877148 5.921980 7 7 0 2.698296 12.493216 4.451689 8 7 0 -0.529510 7.361453 6.476906 9 7 0 3.814723 4.262539 11.911969 10 6 0 3.050883 11.702719 5.498306 11 6 0 1.451408 12.117203 4.223884 12 6 0 -0.144338 10.404385 5.144986 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387561 8.322385 4.373126 15 6 0 -1.376795 7.100106 3.447923 16 6 0 -1.519751 7.874607 5.800606 17 6 0 -2.201346 7.297037 8.062449 18 6 0 -0.888213 7.035640 7.764944 19 6 0 3.015739 4.734965 11.210633 20 6 0 0.111599 6.450096 8.664308 21 6 0 -0.089918 6.416682 10.052584 22 6 0 0.857135 5.851884 10.892020 23 6 0 2.034204 5.314804 10.349165 24 6 0 2.251425 5.349821 8.964343 25 6 0 1.294778 5.913935 8.134132 26 6 0 0.063573 9.644276 2.769433 27 6 0 1.204420 9.322827 2.034225 28 6 0 1.351657 9.799484 0.739532 29 6 0 0.395582 10.598720 0.128777 30 6 0 -0.747997 10.925732 0.851695 31 6 0 -0.893004 10.448035 2.145213 32 1 0 4.024828 11.739399 5.967471 33 1 0 0.788539 12.504020 3.463087 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957266 4.125857 36 1 0 -2.739491 7.104879 8.980150 37 1 0 -0.985598 6.851367 10.484965 38 1 0 0.697374 5.831390 11.965103 39 1 0 3.163180 4.933156 8.548629 40 1 0 1.454068 5.936132 7.061427 41 1 0 1.973104 8.705233 2.482056 42 1 0 0.544974 10.954414 -0.884949 43 1 0 -1.528243 11.547348 0.425290 44 1 0 -0.975344 11.056835 4.874954 45 1 0 -0.275453 10.079371 6.178278 46 1 0 -0.498779 6.482916 3.651681 47 1 0 -2.274106 6.495436 3.601928 48 1 0 -1.346562 7.413056 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893709 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621613 4.241521 4.796236 0.000000 5 N 5.414564 3.856538 5.490904 2.828654 0.000000 6 N 5.919711 5.157817 6.042342 3.047501 1.349156 7 N 7.604430 5.265458 5.337836 4.418633 2.190427 8 N 2.553779 5.229449 7.393939 2.726431 4.352925 9 N 9.344761 12.619557 13.021913 8.917800 10.076290 10 C 7.199900 5.798040 5.910354 3.991489 2.080886 11 C 6.558513 3.963121 5.038438 3.755475 1.344683 12 C 4.052312 3.005571 5.794575 2.422959 1.442509 13 C 4.016606 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744879 3.802753 5.648782 2.947190 5.025300 16 C 1.735205 4.200384 7.172679 2.922229 4.251204 17 C 1.714895 6.302782 9.520072 4.939672 5.875726 18 C 2.541705 6.310714 8.753977 4.025338 5.294815 19 C 8.183996 11.505319 12.133052 7.885009 9.079571 20 C 3.979910 7.584073 9.423500 4.682785 5.989986 21 C 4.700392 8.668157 10.762216 5.995318 6.961778 22 C 6.075004 9.888586 11.538856 6.873707 7.864417 23 C 6.759514 10.151968 11.111026 6.675652 7.918066 24 C 6.290285 9.249936 9.819996 5.528696 7.079047 25 C 4.972989 7.936206 8.906001 4.399558 6.067739 26 C 5.254928 2.375896 3.627928 2.357817 2.957472 27 C 6.423562 3.626350 2.351210 2.647475 3.572290 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848730 3.620304 2.356024 4.946770 5.044701 30 C 6.926965 2.346885 3.614200 4.797122 4.627080 31 C 5.594288 1.355584 4.073177 3.684670 3.620963 32 H 7.995275 6.872220 6.520296 4.708729 3.122896 33 H 6.727696 3.342518 4.857859 4.248756 2.133473 34 H 4.076001 4.769019 5.747059 0.978935 3.238997 35 H 2.859139 2.265272 6.244623 3.361279 4.105007 36 H 2.450967 7.214966 10.599814 6.001005 6.794072 37 H 4.426845 8.678278 11.294544 6.499063 7.204688 38 H 6.776531 10.749986 12.579436 7.892448 8.703916 39 H 7.115616 9.692771 9.656652 5.724383 7.419398 40 H 4.911231 7.321533 7.913925 3.566872 5.595343 41 H 6.561538 4.514795 2.592937 2.248799 3.694724 42 H 8.887553 4.508484 2.599922 5.991653 6.007348 43 H 7.369021 2.559813 4.514188 5.767159 5.363697 44 H 4.107646 2.313175 6.129207 3.365007 2.072307 45 H 3.473246 3.845174 6.735419 2.717105 2.046700 46 H 4.221819 4.646447 5.538024 2.604615 5.144908 47 H 3.518574 4.379056 6.626818 3.933538 5.938516 48 H 4.646177 3.474806 4.927621 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431044 6.391809 0.000000 9 N 9.085135 11.164508 7.616794 0.000000 10 C 1.321610 1.358164 5.711695 9.852654 0.000000 11 C 2.203357 1.322124 5.622926 11.242226 2.086688 12 C 2.430738 3.595059 3.343920 9.959342 3.466979 13 C 3.268104 4.342751 2.936114 9.932266 4.233654 14 C 4.599727 5.839198 2.466887 10.018995 5.691438 15 C 5.704694 6.833707 3.156094 10.326845 6.707641 16 C 4.712093 6.398675 1.304333 8.879888 5.969633 17 C 5.998752 8.002772 2.305024 7.760159 7.319206 18 C 5.209793 7.322967 1.376178 6.856057 6.514273 19 C 8.155792 10.294394 6.471121 1.163372 9.010078 20 C 5.577819 7.807461 2.454856 5.389419 6.800956 21 C 6.465024 8.721722 3.724421 4.831549 7.651684 22 C 7.178009 9.432658 4.867732 3.509079 8.254511 23 C 7.109525 9.314013 5.075016 2.592271 8.085167 24 C 6.310893 8.461196 4.238822 3.509214 7.280924 25 C 5.494670 7.669236 2.858274 4.832110 6.598598 26 C 3.955463 4.229446 4.394131 11.252564 4.539599 27 C 4.283727 4.257601 5.156638 11.401317 4.590553 28 C 5.347331 4.780140 6.511547 12.710146 5.399593 29 C 6.047921 5.251587 7.185710 13.808741 6.091082 30 C 5.820422 5.224356 6.662943 13.694751 6.051957 31 C 4.844079 4.732867 5.331292 12.482491 5.326510 32 H 2.100660 2.150703 6.337817 9.554299 1.081679 33 H 3.230893 2.150493 6.104618 12.184556 3.146808 34 H 3.245666 4.995455 1.870688 8.083820 4.361171 35 H 5.084543 6.084251 3.317759 10.924785 6.118691 36 H 6.862820 8.894417 3.349041 7.722188 8.172624 37 H 6.827108 9.044443 4.066047 5.637504 8.043355 38 H 7.998377 10.238896 5.828091 3.490270 9.046047 39 H 6.583302 8.611361 4.881047 3.490887 7.425905 40 H 5.112924 7.166183 2.511531 5.648129 6.184391 41 H 4.070502 4.330610 4.901800 10.585478 4.386833 42 H 6.984914 5.956880 8.262009 14.806538 6.898224 43 H 6.625582 5.913560 7.425715 14.613676 6.835791 44 H 3.262949 3.967112 4.052266 10.891592 4.125074 45 H 2.528182 4.201303 2.746052 9.134565 3.763261 46 H 5.591812 6.854561 2.958828 9.579600 6.576965 47 H 6.618226 7.837107 3.472621 10.541179 7.685542 48 H 6.028581 6.809860 4.157302 11.270446 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325130 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811377 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953196 2.505704 1.501892 2.481009 17 C 7.163184 4.732704 4.781184 3.914677 4.691750 18 C 6.620816 4.331970 4.226437 3.661897 4.345059 19 C 10.283930 8.883720 8.850378 8.888764 9.227563 20 C 7.323151 5.299766 5.225424 4.916013 5.463378 21 C 8.297311 6.323706 6.461975 6.129586 6.763481 22 C 9.169047 7.399771 7.522652 7.323798 7.871663 23 C 9.172314 7.598246 7.554881 7.514456 7.902491 24 C 8.301171 6.773166 6.532754 6.569447 6.830693 25 C 7.334514 5.583026 5.284152 5.209677 5.523120 26 C 3.186987 2.502848 1.520204 2.534762 3.001301 27 C 3.558672 3.558898 2.529422 3.631763 3.688049 28 C 4.185987 4.691688 3.804271 4.784155 4.697497 29 C 4.493379 5.048924 4.347065 5.135737 5.137933 30 C 4.198648 4.366756 3.844404 4.425713 4.665962 31 C 3.550107 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596352 7.553058 33 H 1.080664 2.847370 3.527434 4.801006 5.821614 34 H 4.367840 2.664206 1.921353 2.471336 3.047985 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081403 5.685950 5.839992 4.953252 5.697587 37 H 8.536343 6.468927 6.753578 6.299209 7.052295 38 H 10.000324 8.254377 8.482536 8.257731 8.857436 39 H 8.558277 7.242845 6.880255 7.044923 7.164095 40 H 6.801271 5.117903 4.578755 4.582141 4.735614 41 H 3.866222 3.802878 2.723067 3.875150 3.838119 42 H 5.317319 6.094080 5.431388 6.189477 6.109229 43 H 4.861314 5.049465 4.694528 5.099568 5.379332 44 H 2.727160 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989644 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217348 5.715419 10.201494 6.704822 27 C 4.868683 7.214053 6.515480 10.418052 7.307861 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977099 8.523773 12.808449 9.494578 30 C 5.864869 8.202112 7.933819 12.641159 9.044730 31 C 4.514116 6.830391 6.574636 11.406107 7.713063 32 H 6.760681 7.930243 7.035213 8.807446 7.110767 33 H 5.676589 7.563480 7.156861 11.195674 8.010052 34 H 2.411574 4.130464 3.107317 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611673 2.942314 37 H 4.824474 2.746861 2.727994 4.584370 2.163250 38 H 6.862317 5.077539 4.648186 2.673236 3.408985 39 H 6.175241 5.882384 4.631241 2.673440 3.409785 40 H 3.767088 4.026929 2.681443 4.593204 2.153046 41 H 4.889044 7.109841 6.235670 9.645630 6.838939 42 H 7.644930 10.048614 9.603722 13.823507 10.567167 43 H 6.510232 8.766095 8.639194 13.541786 9.826112 44 H 3.358538 5.079300 4.952740 9.799776 6.063224 45 H 2.559667 3.873054 3.486729 8.044825 4.416082 46 H 2.756278 4.797541 4.168465 8.517331 5.049759 47 H 2.702842 4.532561 4.420772 9.432609 5.596547 48 H 3.435154 5.726780 5.396695 10.188783 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967761 8.999356 8.948746 7.848946 6.649158 27 C 8.626418 9.519905 9.267740 8.056521 6.988388 28 C 10.012714 10.904179 10.626536 9.394498 8.353492 29 C 10.779940 11.772548 11.621582 10.443290 9.318877 30 C 10.267471 11.363472 11.376515 10.290888 9.073308 31 C 8.911974 10.034651 10.110561 9.076330 7.823784 32 H 7.870870 8.303511 8.027281 7.276874 6.788491 33 H 9.013815 9.972195 10.032675 9.142561 8.093464 34 H 5.029117 5.919988 5.767524 4.660863 3.470305 35 H 6.798029 8.064152 8.383623 7.524475 6.151316 36 H 2.940062 4.261568 5.278895 5.290531 4.290619 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413705 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173520 8.950669 8.566805 7.304540 6.340145 42 H 11.858489 12.838624 12.658133 11.460018 10.359173 43 H 11.003514 12.152398 12.248222 11.207617 9.956457 44 H 7.008770 8.164225 8.485003 7.726911 6.498085 45 H 5.334788 6.432244 6.740319 6.042840 4.862288 46 H 6.414290 7.393187 7.255121 6.088670 4.861373 47 H 6.810863 7.960168 8.092010 7.109737 5.797926 48 H 7.817833 8.910151 8.888498 7.764006 6.487891 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409708 6.183887 6.968709 7.043654 33 H 3.030656 3.512065 3.879352 3.860338 3.416329 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009262 5.062527 4.102169 36 H 7.271775 8.289728 9.586771 10.019102 9.199823 37 H 8.272275 9.072998 10.446416 11.099591 10.462160 38 H 9.974976 10.538955 11.924232 12.763899 12.310534 39 H 8.074733 8.095888 9.377886 10.519131 10.509570 40 H 5.839951 6.066695 7.409611 8.421505 8.264743 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740054 3.978429 4.908929 4.961401 4.031810 45 H 3.453184 4.464926 5.683818 6.108721 5.414066 46 H 3.329984 3.685396 4.785849 5.490954 5.257437 47 H 4.009113 4.748892 5.679454 6.002246 5.433260 48 H 2.665062 3.207688 3.966855 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989118 4.939226 0.000000 35 H 2.822377 7.099864 4.712156 3.477652 0.000000 36 H 7.829595 8.735617 8.487385 5.170399 5.219458 37 H 9.082734 8.330964 9.187318 5.557960 6.815587 38 H 10.966903 9.052519 10.808172 6.942230 8.936792 39 H 9.373914 7.330058 9.424417 4.961396 8.060586 40 H 7.073555 6.440764 7.518519 2.702734 5.604247 41 H 3.371261 5.056071 4.098342 3.176402 4.531535 42 H 3.392062 7.725364 4.622340 6.934254 6.071689 43 H 2.137792 7.847882 3.938390 6.552724 4.573022 44 H 2.798018 5.163449 2.683096 3.642086 2.564056 45 H 4.096694 4.614385 3.792528 2.553044 3.056115 46 H 4.259933 7.311396 6.160069 2.614719 3.063811 47 H 4.433114 8.530622 6.745529 3.861262 2.517166 48 H 3.079326 7.764581 5.621796 3.716571 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324839 0.000000 38 H 4.726919 2.462429 0.000000 39 H 6.304294 4.963999 4.308053 0.000000 40 H 4.757458 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731396 9.990728 7.242110 5.376612 42 H 11.087237 12.184112 13.834466 11.493605 9.442167 43 H 9.715363 11.115024 13.068773 11.478050 9.187940 44 H 5.965132 7.011297 8.965125 8.253648 6.074891 45 H 4.771746 5.428799 7.244244 6.627691 4.575765 46 H 5.813794 6.860504 8.424266 6.308074 3.967235 47 H 5.432612 7.011643 8.900188 7.514962 5.116663 48 H 6.732036 8.111480 9.907129 8.017537 5.634210 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510633 0.000000 45 H 4.539419 7.164355 6.068057 1.773115 0.000000 46 H 3.523765 6.454823 6.092444 4.758597 4.400915 47 H 4.916920 6.925444 6.014080 4.910574 4.845285 48 H 3.563211 5.188127 4.585723 4.419879 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8433257909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7889171619 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000012 -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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 4.62D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2063 697. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000103 -0.000003055 -0.000001910 2 9 -0.000000483 -0.000001649 -0.000000891 3 9 0.000002086 0.000002598 0.000001295 4 8 0.000000625 0.000000625 0.000000317 5 7 -0.000002040 0.000000752 0.000000698 6 7 -0.000002183 0.000001419 0.000001385 7 7 -0.000002973 0.000002112 0.000001910 8 7 0.000000503 -0.000000842 -0.000000615 9 7 0.000000090 0.000002085 0.000001215 10 6 -0.000002713 0.000002321 0.000001854 11 6 -0.000002293 0.000001244 0.000001054 12 6 -0.000001548 -0.000000409 0.000000029 13 6 0.000000220 -0.000000196 -0.000000128 14 6 0.000000741 -0.000001382 -0.000000925 15 6 0.000002344 -0.000001139 -0.000001125 16 6 0.000000286 -0.000001525 -0.000001177 17 6 -0.000000409 -0.000002491 -0.000001492 18 6 -0.000000017 -0.000001421 -0.000000863 19 6 0.000000371 0.000001319 0.000001133 20 6 0.000000051 -0.000000689 -0.000000337 21 6 -0.000000690 -0.000000970 -0.000000574 22 6 -0.000000750 -0.000000267 -0.000000067 23 6 -0.000000042 0.000000825 0.000000387 24 6 0.000000830 0.000001140 0.000000420 25 6 0.000000756 0.000000425 0.000000147 26 6 0.000000434 0.000000174 0.000000024 27 6 0.000001191 0.000001252 0.000000553 28 6 0.000001506 0.000001501 0.000000747 29 6 0.000001093 0.000000830 0.000000325 30 6 0.000000458 -0.000000264 -0.000000281 31 6 0.000000128 -0.000000611 -0.000000325 32 1 -0.000003049 0.000003080 0.000002456 33 1 -0.000002315 0.000000644 0.000000832 34 1 0.000000530 0.000000458 0.000000216 35 1 0.000000351 -0.000001991 -0.000001345 36 1 -0.000000662 -0.000003140 -0.000001861 37 1 -0.000001272 -0.000001819 -0.000000955 38 1 -0.000001197 -0.000000609 -0.000000163 39 1 0.000001410 0.000001934 0.000001023 40 1 0.000001333 0.000000710 0.000000221 41 1 0.000001450 0.000001828 0.000000906 42 1 0.000001354 0.000001083 0.000000457 43 1 0.000000138 -0.000000873 -0.000000581 44 1 -0.000001839 -0.000000982 -0.000000403 45 1 -0.000001742 -0.000000615 -0.000000070 46 1 0.000002708 -0.000000456 -0.000000743 47 1 0.000002729 -0.000001963 -0.000001702 48 1 0.000002602 -0.000001000 -0.000001073 ------------------------------------------------------------------- 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 0.000000275 RMS 0.000000049 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= -8.64D-12 DEPred=-1.08D-11 R= 7.98D-01 Trust test= 7.98D-01 RLast= 6.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-4.27032174D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278073D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 -0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09594 -0.00000 0.00000 -0.00001 -0.00001 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00001 0.00001 2.59041 D16 0.54157 0.00000 0.00000 0.00001 0.00001 0.54158 D17 1.48099 0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94595 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03068 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00608 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11333 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07742 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32950 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02835 D73 2.85479 -0.00000 0.00000 -0.00003 -0.00003 2.85476 D74 -0.28466 -0.00000 0.00000 -0.00003 -0.00003 -0.28469 D75 -0.29983 -0.00000 0.00000 -0.00003 -0.00003 -0.29986 D76 2.84390 -0.00000 0.00000 -0.00003 -0.00003 2.84387 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 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 0.000023 0.000004 NO Predicted change in Energy=-1.210785D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995278 7.985002 6.707003 2 9 0 -2.013258 10.796946 2.824103 3 9 0 2.465015 9.474920 0.055346 4 8 0 1.049352 8.394187 4.508638 5 7 0 1.082620 11.161265 5.094713 6 7 0 2.109821 10.877161 5.921978 7 7 0 2.698275 12.493240 4.451694 8 7 0 -0.529508 7.361450 6.476905 9 7 0 3.814716 4.262515 11.911963 10 6 0 3.050869 11.702742 5.498307 11 6 0 1.451390 12.117217 4.223887 12 6 0 -0.144343 10.404385 5.144985 13 6 0 -0.083826 9.167761 4.205480 14 6 0 -1.387556 8.322380 4.373124 15 6 0 -1.376784 7.100100 3.447924 16 6 0 -1.519748 7.874606 5.800606 17 6 0 -2.201341 7.297046 8.062453 18 6 0 -0.888210 7.035643 7.764945 19 6 0 3.015734 4.734946 11.210628 20 6 0 0.111601 6.450095 8.664308 21 6 0 -0.089899 6.416715 10.052587 22 6 0 0.857153 5.851912 10.892022 23 6 0 2.034201 5.314791 10.349161 24 6 0 2.251404 5.349774 8.964336 25 6 0 1.294759 5.913894 8.134126 26 6 0 0.063577 9.644274 2.769434 27 6 0 1.204427 9.322831 2.034229 28 6 0 1.351665 9.799489 0.739536 29 6 0 0.395588 10.598721 0.128779 30 6 0 -0.747994 10.925727 0.851694 31 6 0 -0.893003 10.448030 2.145212 32 1 0 4.024813 11.739429 5.967472 33 1 0 0.788518 12.504032 3.463091 34 1 0 0.848975 7.941034 5.352922 35 1 0 -2.242247 8.957258 4.125852 36 1 0 -2.739484 7.104892 8.980155 37 1 0 -0.985562 6.851433 10.484970 38 1 0 0.697406 5.831445 11.965107 39 1 0 3.163143 4.933077 8.548618 40 1 0 1.454034 5.936066 7.061418 41 1 0 1.973113 8.705240 2.482061 42 1 0 0.544980 10.954415 -0.884947 43 1 0 -1.528243 11.547340 0.425287 44 1 0 -0.975352 11.056830 4.874948 45 1 0 -0.275460 10.079373 6.178278 46 1 0 -0.498768 6.482912 3.651687 47 1 0 -2.274094 6.495428 3.601925 48 1 0 -1.346546 7.413048 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893701 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621610 4.241520 4.796238 0.000000 5 N 5.414553 3.856535 5.490901 2.828658 0.000000 6 N 5.919703 5.157814 6.042335 3.047504 1.349156 7 N 7.604418 5.265454 5.337841 4.418645 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352931 9 N 9.344760 12.619559 13.021913 8.917800 10.076308 10 C 7.199891 5.798035 5.910351 3.991497 2.080886 11 C 6.558500 3.963117 5.038443 3.755485 1.344683 12 C 4.052301 3.005568 5.794573 2.422961 1.442510 13 C 4.016602 2.878394 4.880015 1.405139 2.474953 14 C 2.854047 2.985707 5.900328 2.441730 3.831674 15 C 3.744886 3.802752 5.648785 2.947188 5.025300 16 C 1.735204 4.200380 7.172681 2.922228 4.251203 17 C 1.714895 6.302776 9.520072 4.939668 5.875718 18 C 2.541704 6.310710 8.753977 4.025335 5.294815 19 C 8.183995 11.505321 12.133052 7.885009 9.079588 20 C 3.979910 7.584071 9.423500 4.682784 5.989993 21 C 4.700393 8.668144 10.762204 5.995303 6.961758 22 C 6.075005 9.888576 11.538845 6.873695 7.864404 23 C 6.759512 10.151967 11.111026 6.675651 7.918079 24 C 6.290282 9.249945 9.820008 5.528709 7.079086 25 C 4.972986 7.936215 8.906014 4.399573 6.067778 26 C 5.254924 2.375896 3.627928 2.357818 2.957471 27 C 6.423561 3.626350 2.351210 2.647476 3.572288 28 C 7.602561 4.082040 1.346480 4.033906 4.571038 29 C 7.848727 3.620304 2.356024 4.946771 5.044697 30 C 6.926961 2.346885 3.614200 4.797123 4.627076 31 C 5.594283 1.355584 4.073177 3.684670 3.620959 32 H 7.995268 6.872215 6.520292 4.708737 3.122896 33 H 6.727682 3.342513 4.857869 4.248767 2.133473 34 H 4.075997 4.769018 5.747060 0.978935 3.239004 35 H 2.859139 2.265268 6.244623 3.361279 4.105007 36 H 2.450968 7.214960 10.599814 6.001002 6.794064 37 H 4.426847 8.678255 11.294522 6.499039 7.204644 38 H 6.776533 10.749970 12.579418 7.892430 8.703889 39 H 7.115613 9.692789 9.656676 5.724406 7.419458 40 H 4.911225 7.321551 7.913951 3.566906 5.595407 41 H 6.561538 4.514795 2.592937 2.248800 3.694723 42 H 8.887550 4.508484 2.599922 5.991654 6.007344 43 H 7.369016 2.559814 4.514188 5.767159 5.363692 44 H 4.107634 2.313170 6.129203 3.365008 2.072306 45 H 3.473234 3.845171 6.735418 2.717108 2.046701 46 H 4.221824 4.646447 5.538031 2.604615 5.144910 47 H 3.518586 4.379053 6.626821 3.933537 5.938517 48 H 4.646183 3.474807 4.927622 3.338422 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431052 6.391818 0.000000 9 N 9.085159 11.164537 7.616793 0.000000 10 C 1.321610 1.358164 5.711704 9.852685 0.000000 11 C 2.203357 1.322123 5.622933 11.242249 2.086688 12 C 2.430739 3.595059 3.343922 9.959352 3.466979 13 C 3.268104 4.342755 2.936114 9.932268 4.233656 14 C 4.599728 5.839201 2.466886 10.018993 5.691441 15 C 5.704695 6.833712 3.156090 10.326835 6.707645 16 C 4.712094 6.398676 1.304333 8.879887 5.969635 17 C 5.998747 8.002765 2.305024 7.760158 7.319201 18 C 5.209796 7.322969 1.376178 6.856056 6.514277 19 C 8.155814 10.294421 6.471120 1.163372 9.010107 20 C 5.577829 7.807471 2.454856 5.389419 6.800967 21 C 6.465004 8.721702 3.724417 4.831550 7.651664 22 C 7.177997 9.432646 4.867729 3.509080 8.254499 23 C 7.109545 9.314035 5.075015 2.592271 8.085191 24 C 6.310942 8.461250 4.238823 3.509214 7.280982 25 C 5.494719 7.669287 2.858277 4.832110 6.598653 26 C 3.955459 4.229449 4.394130 11.252565 4.539598 27 C 4.283722 4.257607 5.156638 11.401317 4.590552 28 C 5.347325 4.780143 6.511547 12.710146 5.399590 29 C 6.047915 5.251586 7.185710 13.808742 6.091076 30 C 5.820416 5.224353 6.662943 13.694753 6.051952 31 C 4.844075 4.732866 5.331291 12.482493 5.326507 32 H 2.100660 2.150703 6.337828 9.554336 1.081679 33 H 3.230893 2.150493 6.104622 12.184576 3.146808 34 H 3.245673 4.995468 1.870687 8.083820 4.361183 35 H 5.084544 6.084250 3.317759 10.924785 6.118692 36 H 6.862814 8.894407 3.349041 7.722185 8.172617 37 H 6.827062 9.044394 4.066041 5.637506 8.043306 38 H 7.998348 10.238866 5.828087 3.490270 9.046016 39 H 6.583377 8.611443 4.881051 3.490887 7.425992 40 H 5.113003 7.166264 2.511536 5.648130 6.184477 41 H 4.070498 4.330618 4.901802 10.585478 4.386834 42 H 6.984907 5.956878 8.262009 14.806539 6.898218 43 H 6.625576 5.913554 7.425714 14.613678 6.835784 44 H 3.262950 3.967108 4.052269 10.891604 4.125073 45 H 2.528185 4.201303 2.746057 9.134578 3.763263 46 H 5.591814 6.854571 2.958822 9.579586 6.576972 47 H 6.618228 7.837111 3.472619 10.541168 7.685546 48 H 6.028579 6.809863 4.157298 11.270435 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953194 2.505703 1.501892 2.481010 17 C 7.163175 4.732696 4.781180 3.914677 4.691754 18 C 6.620817 4.331969 4.226435 3.661896 4.345058 19 C 10.283951 8.883729 8.850380 8.888762 9.227553 20 C 7.323158 5.299769 5.225423 4.916012 5.463374 21 C 8.297291 6.323688 6.461962 6.129582 6.763480 22 C 9.169034 7.399759 7.522642 7.323794 7.871660 23 C 9.172330 7.598254 7.554882 7.514454 7.902482 24 C 8.301215 6.773192 6.532766 6.569447 6.830680 25 C 7.334556 5.583053 5.284166 5.209678 5.523107 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558678 3.558897 2.529422 3.631765 3.688051 28 C 4.185990 4.691686 3.804271 4.784156 4.697499 29 C 4.493379 5.048922 4.347064 5.135737 5.137934 30 C 4.198645 4.366753 3.844404 4.425712 4.665963 31 C 3.550106 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596356 7.553062 33 H 1.080664 2.847369 3.527439 4.801007 5.821618 34 H 4.367851 2.664210 1.921354 2.471335 3.047981 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081393 5.685942 5.839989 4.953253 5.697592 37 H 8.536297 6.468891 6.753554 6.299201 7.052298 38 H 10.000296 8.254356 8.482520 8.257725 8.857436 39 H 8.558344 7.242885 6.880276 7.044926 7.164077 40 H 6.801340 5.117949 4.578783 4.582145 4.735594 41 H 3.866230 3.802877 2.723067 3.875152 3.838121 42 H 5.317318 6.094077 5.431388 6.189477 6.109231 43 H 4.861310 5.049462 4.694528 5.099566 5.379332 44 H 2.727155 1.090495 2.193534 2.810509 4.225312 45 H 3.309752 1.091109 2.181672 2.753609 4.188534 46 H 5.989652 4.211117 2.772594 2.166578 1.092407 47 H 6.772783 4.711350 3.507551 2.172200 1.092936 48 H 5.768929 4.233531 2.815952 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590448 2.535598 1.466745 4.226047 0.000000 21 C 4.716912 3.032129 2.500736 3.716767 1.403224 22 C 5.971890 4.410132 3.771753 2.451244 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942894 3.760036 2.451131 2.424764 25 C 4.148633 3.760447 2.481928 3.717060 1.403020 26 C 3.850538 6.217345 5.715417 10.201495 6.704821 27 C 4.868684 7.214052 6.515479 10.418053 7.307861 28 C 6.128997 8.515350 7.874786 11.749999 8.692422 29 C 6.577152 8.977097 8.523772 12.808450 9.494577 30 C 5.864867 8.202108 7.933817 12.641160 9.044729 31 C 4.514113 6.830387 6.574633 11.406108 7.713061 32 H 6.760684 7.930240 7.035219 8.807480 7.110781 33 H 5.676587 7.563470 7.156859 11.195691 8.010057 34 H 2.411572 4.130460 3.107314 7.020439 3.705657 35 H 2.121070 4.272563 4.332322 9.781019 5.694211 36 H 3.491382 1.081063 2.215569 6.611670 2.942312 37 H 4.824469 2.746867 2.727993 4.584372 2.163249 38 H 6.862315 5.077543 4.648186 2.673237 3.408985 39 H 6.175243 5.882380 4.631240 2.673440 3.409785 40 H 3.767090 4.026923 2.681441 4.593205 2.153046 41 H 4.889045 7.109841 6.235670 9.645630 6.838939 42 H 7.644929 10.048611 9.603720 13.823507 10.567166 43 H 6.510230 8.766091 8.639191 13.541787 9.826111 44 H 3.358535 5.079292 4.952739 9.799787 6.063227 45 H 2.559665 3.873045 3.486728 8.044838 4.416087 46 H 2.756277 4.797544 4.168461 8.517317 5.049752 47 H 2.702844 4.532570 4.420774 9.432599 5.596544 48 H 3.435154 5.726784 5.396693 10.188772 6.502489 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967749 8.999345 8.948746 7.848957 6.649171 27 C 8.626405 9.519894 9.267740 8.056533 6.988402 28 C 10.012701 10.904168 10.626536 9.394510 8.353505 29 C 10.779927 11.772537 11.621582 10.443302 9.318888 30 C 10.267459 11.363462 11.376515 10.290899 9.073319 31 C 8.911961 10.034641 10.110560 9.076340 7.823795 32 H 7.870851 8.303500 8.027309 7.276940 6.788552 33 H 9.013795 9.972182 10.032689 9.142600 8.093501 34 H 5.029104 5.919977 5.767523 4.660874 3.470319 35 H 6.798025 8.064149 8.383623 7.524477 6.151319 36 H 2.940068 4.261571 5.278892 5.290524 4.290612 37 H 1.085425 2.135493 3.390970 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159207 1.085231 2.150504 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173508 8.950658 8.566804 7.304552 6.340159 42 H 11.858476 12.838613 12.658133 11.460029 10.359184 43 H 11.003502 12.152388 12.248222 11.207627 9.956467 44 H 7.008755 8.164216 8.485012 7.726936 6.498110 45 H 5.334770 6.432234 6.740330 6.042870 4.862319 46 H 6.414287 7.393181 7.255108 6.088652 4.861356 47 H 6.810870 7.960171 8.092002 7.109719 5.797908 48 H 7.817830 8.910146 8.888489 7.763993 6.487879 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505317 5.409707 6.183883 6.968703 7.043649 33 H 3.030662 3.512074 3.879361 3.860342 3.416330 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062525 4.102167 36 H 7.271772 8.289727 9.586769 10.019100 9.199819 37 H 8.272252 9.072976 10.446394 11.099568 10.462137 38 H 9.974960 10.538937 11.924214 12.763882 12.310517 39 H 8.074754 8.095911 9.377909 10.519152 10.509590 40 H 5.839976 6.066722 7.409637 8.421529 8.264764 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961397 4.031805 45 H 3.453183 4.464926 5.683818 6.108720 5.414064 46 H 3.329987 3.685402 4.785855 5.490959 5.257441 47 H 4.009112 4.748894 5.679456 6.002246 5.433259 48 H 2.665062 3.207689 3.966855 4.283290 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360998 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989130 4.939236 0.000000 35 H 2.822374 7.099865 4.712154 3.477652 0.000000 36 H 7.829591 8.735611 8.487373 5.170395 5.219459 37 H 9.082711 8.330915 9.187274 5.557937 6.815580 38 H 10.966886 9.052487 10.808144 6.942214 8.936788 39 H 9.373933 7.330157 9.424477 4.961416 8.060591 40 H 7.073577 6.440857 7.518580 2.702768 5.604252 41 H 3.371261 5.056072 4.098353 3.176403 4.531536 42 H 3.392062 7.725357 4.622344 6.934255 6.071687 43 H 2.137792 7.847875 3.938387 6.552723 4.573019 44 H 2.798013 5.163448 2.683089 3.642089 2.564054 45 H 4.096692 4.614387 3.792526 2.553049 3.056116 46 H 4.259935 7.311403 6.160078 2.614715 3.063811 47 H 4.433113 8.530627 6.745531 3.861260 2.517165 48 H 3.079326 7.764581 5.621800 3.716566 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324855 0.000000 38 H 4.726925 2.462430 0.000000 39 H 6.304285 4.964000 4.308053 0.000000 40 H 4.757446 4.302352 4.962822 2.477660 0.000000 41 H 8.185041 8.731375 9.990710 7.242133 5.376642 42 H 11.087234 12.184089 13.834448 11.493626 9.442189 43 H 9.715359 11.115001 13.068757 11.478069 9.187960 44 H 5.965124 7.011263 8.965106 8.253686 6.074932 45 H 4.771737 5.428761 7.244223 6.627735 4.575815 46 H 5.813797 6.860505 8.424263 6.308051 3.967209 47 H 5.432622 7.011659 8.900197 7.514935 5.116632 48 H 6.732041 8.111481 9.907127 8.017520 5.634193 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958044 4.510629 0.000000 45 H 4.539420 7.164354 6.068055 1.773115 0.000000 46 H 3.523771 6.454828 6.092447 4.758596 4.400916 47 H 4.916923 6.925444 6.014078 4.910572 4.845286 48 H 3.563210 5.188128 4.585724 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737404 0.0661750 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431546714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887460406 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000013 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 127. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 127. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2825 1733. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000343 -0.000002973 -0.000001833 2 9 -0.000000547 -0.000001605 -0.000001001 3 9 0.000002139 0.000002571 0.000001274 4 8 0.000000627 0.000000869 0.000000429 5 7 -0.000002051 0.000000645 0.000000874 6 7 -0.000002340 0.000001473 0.000001196 7 7 -0.000002702 0.000002218 0.000001758 8 7 0.000000358 -0.000000922 -0.000000640 9 7 0.000000183 0.000002030 0.000001311 10 6 -0.000002757 0.000002294 0.000001999 11 6 -0.000002524 0.000000990 0.000001170 12 6 -0.000001305 -0.000000313 -0.000000015 13 6 0.000000023 -0.000000165 -0.000000142 14 6 0.000000783 -0.000001236 -0.000001004 15 6 0.000002253 -0.000001209 -0.000001130 16 6 0.000000481 -0.000001748 -0.000001017 17 6 -0.000000293 -0.000002583 -0.000001590 18 6 0.000000079 -0.000001319 -0.000000886 19 6 -0.000000019 0.000001558 0.000000776 20 6 0.000000021 -0.000000601 -0.000000494 21 6 -0.000000669 -0.000001062 -0.000000522 22 6 -0.000000615 -0.000000362 -0.000000107 23 6 0.000000181 0.000000713 0.000000487 24 6 0.000000803 0.000001136 0.000000691 25 6 0.000000772 0.000000469 0.000000163 26 6 0.000000568 0.000000124 -0.000000001 27 6 0.000001147 0.000001204 0.000000617 28 6 0.000001402 0.000001583 0.000000718 29 6 0.000001136 0.000000788 0.000000328 30 6 0.000000421 -0.000000272 -0.000000200 31 6 0.000000168 -0.000000538 -0.000000460 32 1 -0.000002983 0.000003071 0.000002445 33 1 -0.000002310 0.000000704 0.000000796 34 1 0.000000581 0.000000450 0.000000167 35 1 0.000000350 -0.000002025 -0.000001315 36 1 -0.000000726 -0.000003103 -0.000001867 37 1 -0.000001298 -0.000001866 -0.000000940 38 1 -0.000001226 -0.000000629 -0.000000200 39 1 0.000001390 0.000002003 0.000001021 40 1 0.000001358 0.000000738 0.000000257 41 1 0.000001458 0.000001815 0.000000916 42 1 0.000001354 0.000001081 0.000000463 43 1 0.000000143 -0.000000872 -0.000000571 44 1 -0.000001852 -0.000001088 -0.000000286 45 1 -0.000001688 -0.000000634 -0.000000148 46 1 0.000002730 -0.000000451 -0.000000737 47 1 0.000002740 -0.000001958 -0.000001693 48 1 0.000002598 -0.000000998 -0.000001058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 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 0.000000047 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= 1.32D-11 DEPred=-1.21D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-4.07371549D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278084D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00001 0.00001 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00001 -0.00001 2.59040 D16 0.54158 -0.00000 0.00000 -0.00001 -0.00001 0.54157 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00608 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11333 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07742 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33832 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32950 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02835 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85476 0.00000 0.00000 0.00003 0.00003 2.85479 D74 -0.28469 0.00000 0.00000 0.00003 0.00003 -0.28466 D75 -0.29986 0.00000 0.00000 0.00003 0.00003 -0.29983 D76 2.84387 0.00000 0.00000 0.00003 0.00003 2.84390 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.166808D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995284 7.984994 6.707001 2 9 0 -2.013257 10.796956 2.824106 3 9 0 2.465005 9.474910 0.055339 4 8 0 1.049349 8.394186 4.508635 5 7 0 1.082629 11.161257 5.094714 6 7 0 2.109827 10.877148 5.921980 7 7 0 2.698295 12.493217 4.451689 8 7 0 -0.529510 7.361453 6.476906 9 7 0 3.814723 4.262539 11.911969 10 6 0 3.050882 11.702720 5.498306 11 6 0 1.451407 12.117203 4.223884 12 6 0 -0.144338 10.404385 5.144986 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387560 8.322385 4.373126 15 6 0 -1.376795 7.100106 3.447923 16 6 0 -1.519751 7.874607 5.800606 17 6 0 -2.201346 7.297037 8.062450 18 6 0 -0.888213 7.035641 7.764944 19 6 0 3.015739 4.734964 11.210633 20 6 0 0.111599 6.450096 8.664308 21 6 0 -0.089918 6.416682 10.052584 22 6 0 0.857136 5.851884 10.892020 23 6 0 2.034204 5.314804 10.349165 24 6 0 2.251425 5.349820 8.964343 25 6 0 1.294777 5.913935 8.134132 26 6 0 0.063573 9.644276 2.769433 27 6 0 1.204420 9.322827 2.034225 28 6 0 1.351658 9.799484 0.739532 29 6 0 0.395583 10.598720 0.128777 30 6 0 -0.747997 10.925732 0.851695 31 6 0 -0.893004 10.448035 2.145213 32 1 0 4.024827 11.739399 5.967471 33 1 0 0.788539 12.504021 3.463087 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957265 4.125857 36 1 0 -2.739491 7.104880 8.980150 37 1 0 -0.985597 6.851368 10.484965 38 1 0 0.697375 5.831391 11.965103 39 1 0 3.163180 4.933155 8.548629 40 1 0 1.454068 5.936131 7.061427 41 1 0 1.973104 8.705233 2.482056 42 1 0 0.544974 10.954414 -0.884949 43 1 0 -1.528243 11.547348 0.425290 44 1 0 -0.975345 11.056834 4.874954 45 1 0 -0.275454 10.079371 6.178278 46 1 0 -0.498779 6.482916 3.651681 47 1 0 -2.274105 6.495435 3.601928 48 1 0 -1.346562 7.413055 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893709 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621613 4.241521 4.796236 0.000000 5 N 5.414563 3.856538 5.490904 2.828654 0.000000 6 N 5.919711 5.157817 6.042342 3.047501 1.349156 7 N 7.604429 5.265458 5.337836 4.418633 2.190427 8 N 2.553779 5.229449 7.393939 2.726431 4.352926 9 N 9.344761 12.619557 13.021913 8.917801 10.076290 10 C 7.199899 5.798039 5.910354 3.991489 2.080886 11 C 6.558512 3.963121 5.038438 3.755475 1.344683 12 C 4.052312 3.005571 5.794575 2.422959 1.442509 13 C 4.016606 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744879 3.802753 5.648782 2.947190 5.025300 16 C 1.735205 4.200384 7.172680 2.922229 4.251204 17 C 1.714895 6.302782 9.520072 4.939671 5.875725 18 C 2.541705 6.310714 8.753977 4.025338 5.294815 19 C 8.183996 11.505320 12.133052 7.885009 9.079572 20 C 3.979910 7.584073 9.423500 4.682785 5.989987 21 C 4.700392 8.668157 10.762216 5.995317 6.961777 22 C 6.075004 9.888586 11.538856 6.873707 7.864417 23 C 6.759513 10.151968 11.111026 6.675652 7.918066 24 C 6.290285 9.249936 9.819996 5.528697 7.079048 25 C 4.972989 7.936206 8.906002 4.399558 6.067740 26 C 5.254928 2.375896 3.627928 2.357817 2.957472 27 C 6.423562 3.626350 2.351210 2.647475 3.572289 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848730 3.620304 2.356024 4.946770 5.044701 30 C 6.926965 2.346885 3.614200 4.797122 4.627080 31 C 5.594288 1.355584 4.073177 3.684670 3.620963 32 H 7.995275 6.872220 6.520296 4.708729 3.122896 33 H 6.727696 3.342518 4.857859 4.248757 2.133473 34 H 4.076000 4.769019 5.747059 0.978935 3.238997 35 H 2.859139 2.265272 6.244623 3.361279 4.105007 36 H 2.450967 7.214965 10.599814 6.001005 6.794072 37 H 4.426845 8.678278 11.294543 6.499062 7.204687 38 H 6.776531 10.749986 12.579436 7.892447 8.703915 39 H 7.115616 9.692772 9.656653 5.724384 7.419399 40 H 4.911231 7.321534 7.913925 3.566873 5.595344 41 H 6.561538 4.514795 2.592937 2.248799 3.694724 42 H 8.887553 4.508484 2.599922 5.991653 6.007348 43 H 7.369021 2.559813 4.514188 5.767159 5.363697 44 H 4.107645 2.313175 6.129207 3.365007 2.072307 45 H 3.473246 3.845174 6.735419 2.717105 2.046700 46 H 4.221819 4.646447 5.538024 2.604615 5.144908 47 H 3.518574 4.379056 6.626818 3.933538 5.938516 48 H 4.646177 3.474806 4.927621 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431045 6.391809 0.000000 9 N 9.085136 11.164509 7.616794 0.000000 10 C 1.321610 1.358164 5.711695 9.852655 0.000000 11 C 2.203357 1.322124 5.622926 11.242227 2.086688 12 C 2.430738 3.595059 3.343920 9.959342 3.466979 13 C 3.268104 4.342751 2.936114 9.932267 4.233654 14 C 4.599727 5.839198 2.466887 10.018995 5.691438 15 C 5.704694 6.833707 3.156094 10.326845 6.707641 16 C 4.712093 6.398675 1.304333 8.879888 5.969633 17 C 5.998752 8.002772 2.305024 7.760159 7.319206 18 C 5.209793 7.322967 1.376178 6.856057 6.514273 19 C 8.155792 10.294395 6.471121 1.163372 9.010079 20 C 5.577819 7.807461 2.454856 5.389419 6.800956 21 C 6.465023 8.721722 3.724421 4.831549 7.651684 22 C 7.178009 9.432657 4.867732 3.509080 8.254511 23 C 7.109526 9.314013 5.075016 2.592271 8.085167 24 C 6.310894 8.461197 4.238822 3.509214 7.280926 25 C 5.494671 7.669237 2.858274 4.832110 6.598599 26 C 3.955463 4.229446 4.394131 11.252564 4.539599 27 C 4.283727 4.257601 5.156638 11.401317 4.590552 28 C 5.347331 4.780140 6.511547 12.710146 5.399593 29 C 6.047921 5.251587 7.185710 13.808741 6.091081 30 C 5.820421 5.224356 6.662944 13.694752 6.051957 31 C 4.844079 4.732867 5.331293 12.482491 5.326510 32 H 2.100660 2.150703 6.337817 9.554300 1.081679 33 H 3.230893 2.150493 6.104618 12.184557 3.146807 34 H 3.245666 4.995455 1.870688 8.083820 4.361172 35 H 5.084543 6.084250 3.317759 10.924785 6.118691 36 H 6.862820 8.894417 3.349041 7.722188 8.172624 37 H 6.827107 9.044442 4.066047 5.637504 8.043354 38 H 7.998376 10.238896 5.828091 3.490270 9.046046 39 H 6.583304 8.611363 4.881048 3.490887 7.425907 40 H 5.112926 7.166185 2.511531 5.648129 6.184392 41 H 4.070502 4.330609 4.901800 10.585479 4.386833 42 H 6.984914 5.956879 8.262009 14.806538 6.898223 43 H 6.625581 5.913560 7.425715 14.613677 6.835790 44 H 3.262949 3.967112 4.052266 10.891592 4.125074 45 H 2.528182 4.201303 2.746052 9.134566 3.763261 46 H 5.591812 6.854561 2.958828 9.579600 6.576965 47 H 6.618226 7.837107 3.472621 10.541179 7.685542 48 H 6.028581 6.809860 4.157302 11.270446 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325130 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811377 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953196 2.505704 1.501892 2.481009 17 C 7.163183 4.732703 4.781183 3.914677 4.691750 18 C 6.620816 4.331970 4.226437 3.661897 4.345059 19 C 10.283931 8.883720 8.850378 8.888764 9.227563 20 C 7.323151 5.299766 5.225424 4.916013 5.463378 21 C 8.297311 6.323705 6.461975 6.129586 6.763481 22 C 9.169046 7.399771 7.522652 7.323798 7.871663 23 C 9.172314 7.598246 7.554881 7.514456 7.902490 24 C 8.301172 6.773167 6.532754 6.569447 6.830693 25 C 7.334515 5.583027 5.284152 5.209677 5.523120 26 C 3.186987 2.502848 1.520204 2.534762 3.001301 27 C 3.558672 3.558898 2.529422 3.631763 3.688049 28 C 4.185986 4.691688 3.804271 4.784155 4.697497 29 C 4.493379 5.048924 4.347065 5.135737 5.137933 30 C 4.198647 4.366756 3.844404 4.425713 4.665962 31 C 3.550107 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596352 7.553058 33 H 1.080664 2.847370 3.527434 4.801006 5.821614 34 H 4.367840 2.664206 1.921353 2.471336 3.047985 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081403 5.685950 5.839992 4.953252 5.697587 37 H 8.536342 6.468927 6.753578 6.299209 7.052295 38 H 10.000323 8.254377 8.482536 8.257731 8.857436 39 H 8.558278 7.242846 6.880255 7.044923 7.164094 40 H 6.801273 5.117904 4.578756 4.582141 4.735613 41 H 3.866222 3.802878 2.723067 3.875150 3.838119 42 H 5.317319 6.094080 5.431388 6.189477 6.109229 43 H 4.861314 5.049465 4.694528 5.099568 5.379332 44 H 2.727160 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989644 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217348 5.715419 10.201494 6.704822 27 C 4.868683 7.214053 6.515480 10.418052 7.307861 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977099 8.523773 12.808449 9.494578 30 C 5.864869 8.202112 7.933819 12.641159 9.044730 31 C 4.514116 6.830391 6.574636 11.406108 7.713063 32 H 6.760681 7.930243 7.035213 8.807447 7.110767 33 H 5.676589 7.563480 7.156861 11.195674 8.010053 34 H 2.411573 4.130464 3.107317 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611673 2.942314 37 H 4.824474 2.746861 2.727994 4.584370 2.163250 38 H 6.862317 5.077539 4.648187 2.673236 3.408985 39 H 6.175241 5.882384 4.631241 2.673440 3.409786 40 H 3.767088 4.026929 2.681443 4.593204 2.153046 41 H 4.889044 7.109841 6.235670 9.645630 6.838939 42 H 7.644930 10.048614 9.603722 13.823507 10.567167 43 H 6.510232 8.766095 8.639194 13.541786 9.826112 44 H 3.358538 5.079299 4.952740 9.799776 6.063224 45 H 2.559667 3.873054 3.486729 8.044826 4.416082 46 H 2.756278 4.797542 4.168465 8.517331 5.049759 47 H 2.702842 4.532562 4.420772 9.432609 5.596547 48 H 3.435154 5.726781 5.396695 10.188783 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967761 8.999355 8.948746 7.848946 6.649158 27 C 8.626417 9.519904 9.267740 8.056521 6.988389 28 C 10.012714 10.904178 10.626536 9.394499 8.353493 29 C 10.779940 11.772547 11.621582 10.443291 9.318877 30 C 10.267471 11.363472 11.376515 10.290888 9.073308 31 C 8.911974 10.034651 10.110561 9.076330 7.823785 32 H 7.870870 8.303511 8.027281 7.276876 6.788493 33 H 9.013814 9.972195 10.032676 9.142562 8.093465 34 H 5.029117 5.919988 5.767524 4.660863 3.470306 35 H 6.798029 8.064152 8.383623 7.524475 6.151316 36 H 2.940063 4.261568 5.278895 5.290531 4.290619 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173520 8.950669 8.566805 7.304540 6.340145 42 H 11.858488 12.838624 12.658133 11.460018 10.359173 43 H 11.003514 12.152398 12.248222 11.207617 9.956457 44 H 7.008769 8.164225 8.485003 7.726911 6.498085 45 H 5.334787 6.432244 6.740320 6.042840 4.862288 46 H 6.414290 7.393187 7.255121 6.088670 4.861373 47 H 6.810863 7.960168 8.092010 7.109737 5.797926 48 H 7.817832 8.910151 8.888498 7.764006 6.487890 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409708 6.183887 6.968709 7.043654 33 H 3.030656 3.512065 3.879352 3.860338 3.416329 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009262 5.062527 4.102169 36 H 7.271775 8.289728 9.586771 10.019102 9.199823 37 H 8.272275 9.072998 10.446416 11.099591 10.462159 38 H 9.974976 10.538954 11.924231 12.763899 12.310534 39 H 8.074734 8.095889 9.377887 10.519131 10.509570 40 H 5.839951 6.066695 7.409611 8.421506 8.264743 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740054 3.978429 4.908929 4.961402 4.031810 45 H 3.453184 4.464926 5.683818 6.108721 5.414066 46 H 3.329984 3.685396 4.785849 5.490954 5.257437 47 H 4.009113 4.748892 5.679454 6.002246 5.433260 48 H 2.665062 3.207689 3.966855 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989118 4.939227 0.000000 35 H 2.822377 7.099864 4.712156 3.477652 0.000000 36 H 7.829595 8.735617 8.487385 5.170399 5.219458 37 H 9.082733 8.330964 9.187318 5.557959 6.815587 38 H 10.966902 9.052519 10.808171 6.942230 8.936792 39 H 9.373914 7.330060 9.424418 4.961396 8.060586 40 H 7.073555 6.440766 7.518521 2.702735 5.604247 41 H 3.371261 5.056071 4.098342 3.176401 4.531535 42 H 3.392062 7.725363 4.622340 6.934254 6.071689 43 H 2.137792 7.847882 3.938390 6.552724 4.573022 44 H 2.798018 5.163449 2.683096 3.642086 2.564056 45 H 4.096694 4.614385 3.792528 2.553044 3.056115 46 H 4.259933 7.311396 6.160069 2.614719 3.063811 47 H 4.433114 8.530622 6.745529 3.861262 2.517166 48 H 3.079326 7.764581 5.621796 3.716571 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324839 0.000000 38 H 4.726919 2.462429 0.000000 39 H 6.304294 4.963999 4.308053 0.000000 40 H 4.757457 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731396 9.990727 7.242110 5.376613 42 H 11.087236 12.184112 13.834466 11.493605 9.442167 43 H 9.715363 11.115024 13.068773 11.478050 9.187941 44 H 5.965131 7.011296 8.965124 8.253649 6.074892 45 H 4.771746 5.428798 7.244243 6.627692 4.575766 46 H 5.813795 6.860504 8.424266 6.308074 3.967235 47 H 5.432613 7.011643 8.900188 7.514961 5.116662 48 H 6.732036 8.111480 9.907129 8.017536 5.634210 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510634 0.000000 45 H 4.539419 7.164355 6.068057 1.773115 0.000000 46 H 3.523765 6.454823 6.092444 4.758597 4.400915 47 H 4.916920 6.925444 6.014080 4.910574 4.845285 48 H 3.563211 5.188127 4.585723 4.419879 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8433232547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7889146249 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000013 -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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 71. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2047 94. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 71. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3618 723. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000043 -0.000003069 -0.000001919 2 9 -0.000000472 -0.000001653 -0.000000893 3 9 0.000002082 0.000002599 0.000001296 4 8 0.000000631 0.000000619 0.000000312 5 7 -0.000002109 0.000000779 0.000000641 6 7 -0.000002104 0.000001386 0.000001467 7 7 -0.000003046 0.000002057 0.000001936 8 7 0.000000545 -0.000000826 -0.000000686 9 7 0.000000157 0.000002045 0.000001274 10 6 -0.000002708 0.000002363 0.000001804 11 6 -0.000002192 0.000001312 0.000001031 12 6 -0.000001592 -0.000000446 0.000000023 13 6 0.000000224 -0.000000203 -0.000000128 14 6 0.000000739 -0.000001392 -0.000000893 15 6 0.000002346 -0.000001139 -0.000001123 16 6 0.000000210 -0.000001494 -0.000001203 17 6 -0.000000445 -0.000002474 -0.000001513 18 6 -0.000000067 -0.000001436 -0.000000782 19 6 0.000000055 0.000001506 0.000000855 20 6 0.000000062 -0.000000688 -0.000000345 21 6 -0.000000673 -0.000000989 -0.000000480 22 6 -0.000000573 -0.000000349 -0.000000134 23 6 0.000000065 0.000000763 0.000000492 24 6 0.000000820 0.000001123 0.000000626 25 6 0.000000839 0.000000385 0.000000143 26 6 0.000000436 0.000000180 0.000000019 27 6 0.000001194 0.000001253 0.000000551 28 6 0.000001515 0.000001496 0.000000748 29 6 0.000001093 0.000000831 0.000000323 30 6 0.000000458 -0.000000263 -0.000000284 31 6 0.000000112 -0.000000606 -0.000000309 32 1 -0.000003061 0.000003073 0.000002459 33 1 -0.000002317 0.000000630 0.000000844 34 1 0.000000530 0.000000460 0.000000220 35 1 0.000000358 -0.000001993 -0.000001345 36 1 -0.000000657 -0.000003143 -0.000001856 37 1 -0.000001292 -0.000001809 -0.000000964 38 1 -0.000001220 -0.000000595 -0.000000206 39 1 0.000001371 0.000001957 0.000001007 40 1 0.000001323 0.000000719 0.000000195 41 1 0.000001449 0.000001828 0.000000906 42 1 0.000001354 0.000001084 0.000000456 43 1 0.000000138 -0.000000872 -0.000000581 44 1 -0.000001837 -0.000000975 -0.000000406 45 1 -0.000001738 -0.000000615 -0.000000057 46 1 0.000002706 -0.000000455 -0.000000745 47 1 0.000002731 -0.000001962 -0.000001703 48 1 0.000002602 -0.000001000 -0.000001073 ------------------------------------------------------------------- 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 0.000000202 RMS 0.000000051 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= 2.00D-11 DEPred=-1.17D-11 R=-1.71D+00 Trust test=-1.71D+00 RLast= 6.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-4.23838014D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278073D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09594 -0.00000 0.00000 -0.00001 -0.00001 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00001 0.00001 2.59041 D16 0.54157 0.00000 0.00000 0.00001 0.00001 0.54158 D17 1.48099 -0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94595 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03068 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00608 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11333 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07742 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33832 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32950 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02835 D73 2.85479 -0.00000 0.00000 -0.00003 -0.00003 2.85476 D74 -0.28466 -0.00000 0.00000 -0.00003 -0.00003 -0.28469 D75 -0.29983 -0.00000 0.00000 -0.00003 -0.00003 -0.29986 D76 2.84390 -0.00000 0.00000 -0.00003 -0.00003 2.84388 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 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 0.000023 0.000004 NO Predicted change in Energy=-1.149413D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995278 7.985003 6.707003 2 9 0 -2.013257 10.796946 2.824103 3 9 0 2.465015 9.474919 0.055346 4 8 0 1.049353 8.394188 4.508639 5 7 0 1.082620 11.161266 5.094712 6 7 0 2.109821 10.877162 5.921976 7 7 0 2.698273 12.493242 4.451692 8 7 0 -0.529508 7.361450 6.476905 9 7 0 3.814715 4.262514 11.911962 10 6 0 3.050868 11.702744 5.498305 11 6 0 1.451389 12.117218 4.223886 12 6 0 -0.144343 10.404385 5.144985 13 6 0 -0.083826 9.167761 4.205480 14 6 0 -1.387556 8.322380 4.373125 15 6 0 -1.376784 7.100100 3.447924 16 6 0 -1.519748 7.874606 5.800606 17 6 0 -2.201341 7.297047 8.062453 18 6 0 -0.888210 7.035643 7.764945 19 6 0 3.015733 4.734944 11.210627 20 6 0 0.111600 6.450094 8.664308 21 6 0 -0.089899 6.416714 10.052588 22 6 0 0.857152 5.851910 10.892022 23 6 0 2.034200 5.314790 10.349161 24 6 0 2.251404 5.349774 8.964336 25 6 0 1.294759 5.913894 8.134126 26 6 0 0.063577 9.644274 2.769434 27 6 0 1.204428 9.322831 2.034229 28 6 0 1.351665 9.799488 0.739536 29 6 0 0.395588 10.598720 0.128780 30 6 0 -0.747994 10.925727 0.851695 31 6 0 -0.893002 10.448029 2.145212 32 1 0 4.024813 11.739431 5.967469 33 1 0 0.788516 12.504032 3.463091 34 1 0 0.848975 7.941035 5.352922 35 1 0 -2.242246 8.957258 4.125852 36 1 0 -2.739484 7.104893 8.980155 37 1 0 -0.985562 6.851431 10.484970 38 1 0 0.697406 5.831443 11.965107 39 1 0 3.163143 4.933078 8.548618 40 1 0 1.454035 5.936067 7.061419 41 1 0 1.973113 8.705240 2.482062 42 1 0 0.544981 10.954415 -0.884947 43 1 0 -1.528243 11.547340 0.425288 44 1 0 -0.975352 11.056830 4.874949 45 1 0 -0.275459 10.079374 6.178278 46 1 0 -0.498767 6.482912 3.651687 47 1 0 -2.274094 6.495428 3.601926 48 1 0 -1.346546 7.413048 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893700 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621610 4.241520 4.796238 0.000000 5 N 5.414553 3.856534 5.490901 2.828659 0.000000 6 N 5.919704 5.157813 6.042334 3.047504 1.349156 7 N 7.604418 5.265452 5.337840 4.418646 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352932 9 N 9.344760 12.619559 13.021913 8.917800 10.076310 10 C 7.199892 5.798034 5.910350 3.991497 2.080886 11 C 6.558500 3.963115 5.038443 3.755486 1.344683 12 C 4.052301 3.005568 5.794574 2.422961 1.442510 13 C 4.016602 2.878394 4.880015 1.405139 2.474953 14 C 2.854047 2.985707 5.900328 2.441730 3.831675 15 C 3.744886 3.802752 5.648785 2.947188 5.025300 16 C 1.735204 4.200380 7.172681 2.922228 4.251204 17 C 1.714895 6.302776 9.520072 4.939668 5.875719 18 C 2.541704 6.310710 8.753977 4.025336 5.294816 19 C 8.183995 11.505321 12.133052 7.885009 9.079590 20 C 3.979910 7.584071 9.423500 4.682784 5.989994 21 C 4.700393 8.668145 10.762204 5.995304 6.961760 22 C 6.075005 9.888577 11.538846 6.873696 7.864407 23 C 6.759512 10.151967 11.111026 6.675651 7.918081 24 C 6.290282 9.249945 9.820008 5.528709 7.079088 25 C 4.972986 7.936215 8.906014 4.399573 6.067779 26 C 5.254924 2.375896 3.627928 2.357818 2.957470 27 C 6.423561 3.626350 2.351210 2.647476 3.572287 28 C 7.602561 4.082040 1.346480 4.033906 4.571037 29 C 7.848727 3.620304 2.356024 4.946771 5.044696 30 C 6.926961 2.346885 3.614200 4.797123 4.627075 31 C 5.594283 1.355584 4.073177 3.684670 3.620958 32 H 7.995269 6.872214 6.520290 4.708737 3.122896 33 H 6.727681 3.342511 4.857870 4.248768 2.133473 34 H 4.075997 4.769018 5.747060 0.978935 3.239005 35 H 2.859139 2.265268 6.244622 3.361279 4.105007 36 H 2.450968 7.214959 10.599814 6.001002 6.794064 37 H 4.426847 8.678256 11.294522 6.499039 7.204647 38 H 6.776533 10.749971 12.579419 7.892430 8.703892 39 H 7.115613 9.692788 9.656675 5.724406 7.419459 40 H 4.911225 7.321551 7.913951 3.566905 5.595408 41 H 6.561538 4.514795 2.592937 2.248800 3.694723 42 H 8.887550 4.508484 2.599922 5.991654 6.007343 43 H 7.369015 2.559814 4.514188 5.767159 5.363691 44 H 4.107633 2.313170 6.129204 3.365008 2.072306 45 H 3.473234 3.845171 6.735418 2.717107 2.046701 46 H 4.221824 4.646447 5.538031 2.604614 5.144910 47 H 3.518586 4.379053 6.626821 3.933537 5.938517 48 H 4.646183 3.474807 4.927622 3.338422 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431054 6.391819 0.000000 9 N 9.085162 11.164541 7.616792 0.000000 10 C 1.321610 1.358164 5.711706 9.852689 0.000000 11 C 2.203357 1.322123 5.622933 11.242251 2.086688 12 C 2.430739 3.595059 3.343923 9.959353 3.466979 13 C 3.268104 4.342755 2.936114 9.932268 4.233656 14 C 4.599728 5.839201 2.466886 10.018993 5.691441 15 C 5.704695 6.833712 3.156090 10.326834 6.707645 16 C 4.712095 6.398677 1.304333 8.879887 5.969636 17 C 5.998749 8.002766 2.305024 7.760158 7.319203 18 C 5.209798 7.322971 1.376178 6.856056 6.514279 19 C 8.155817 10.294425 6.471120 1.163372 9.010111 20 C 5.577831 7.807474 2.454856 5.389418 6.800970 21 C 6.465007 8.721705 3.724418 4.831549 7.651668 22 C 7.178000 9.432649 4.867729 3.509080 8.254503 23 C 7.109547 9.314038 5.075015 2.592271 8.085194 24 C 6.310945 8.461252 4.238823 3.509213 7.280985 25 C 5.494721 7.669289 2.858277 4.832110 6.598655 26 C 3.955459 4.229448 4.394130 11.252565 4.539598 27 C 4.283721 4.257606 5.156638 11.401317 4.590551 28 C 5.347323 4.780142 6.511547 12.710146 5.399588 29 C 6.047913 5.251585 7.185710 13.808741 6.091074 30 C 5.820415 5.224351 6.662943 13.694753 6.051950 31 C 4.844074 4.732864 5.331291 12.482492 5.326505 32 H 2.100660 2.150703 6.337830 9.554341 1.081679 33 H 3.230893 2.150493 6.104623 12.184578 3.146808 34 H 3.245674 4.995469 1.870687 8.083819 4.361184 35 H 5.084544 6.084249 3.317759 10.924785 6.118692 36 H 6.862815 8.894408 3.349041 7.722185 8.172619 37 H 6.827065 9.044397 4.066041 5.637505 8.043310 38 H 7.998352 10.238870 5.828087 3.490270 9.046021 39 H 6.583379 8.611446 4.881050 3.490886 7.425995 40 H 5.113004 7.166265 2.511536 5.648129 6.184478 41 H 4.070497 4.330619 4.901802 10.585478 4.386834 42 H 6.984905 5.956876 8.262009 14.806539 6.898216 43 H 6.625574 5.913552 7.425714 14.613678 6.835782 44 H 3.262950 3.967108 4.052268 10.891604 4.125073 45 H 2.528185 4.201303 2.746057 9.134578 3.763263 46 H 5.591814 6.854571 2.958822 9.579585 6.576972 47 H 6.618228 7.837111 3.472619 10.541167 7.685546 48 H 6.028579 6.809863 4.157298 11.270434 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953194 2.505703 1.501891 2.481010 17 C 7.163176 4.732696 4.781180 3.914677 4.691754 18 C 6.620818 4.331969 4.226435 3.661896 4.345058 19 C 10.283953 8.883730 8.850380 8.888762 9.227552 20 C 7.323160 5.299769 5.225423 4.916012 5.463374 21 C 8.297294 6.323689 6.461963 6.129582 6.763480 22 C 9.169037 7.399760 7.522642 7.323794 7.871660 23 C 9.172333 7.598254 7.554882 7.514454 7.902481 24 C 8.301216 6.773193 6.532766 6.569447 6.830679 25 C 7.334558 5.583053 5.284166 5.209678 5.523107 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558678 3.558897 2.529422 3.631765 3.688051 28 C 4.185990 4.691686 3.804271 4.784156 4.697499 29 C 4.493378 5.048922 4.347064 5.135737 5.137934 30 C 4.198644 4.366753 3.844404 4.425712 4.665963 31 C 3.550105 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596356 7.553062 33 H 1.080664 2.847369 3.527439 4.801007 5.821618 34 H 4.367852 2.664210 1.921354 2.471335 3.047981 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081393 5.685942 5.839989 4.953253 5.697592 37 H 8.536300 6.468892 6.753555 6.299202 7.052298 38 H 10.000298 8.254357 8.482521 8.257726 8.857435 39 H 8.558346 7.242885 6.880276 7.044925 7.164077 40 H 6.801341 5.117949 4.578783 4.582145 4.735594 41 H 3.866231 3.802877 2.723067 3.875151 3.838121 42 H 5.317317 6.094077 5.431388 6.189477 6.109231 43 H 4.861308 5.049462 4.694528 5.099566 5.379332 44 H 2.727155 1.090495 2.193534 2.810508 4.225312 45 H 3.309752 1.091109 2.181672 2.753609 4.188534 46 H 5.989652 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233531 2.815952 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726344 6.610086 5.692689 0.000000 20 C 3.590448 2.535598 1.466745 4.226046 0.000000 21 C 4.716913 3.032129 2.500736 3.716767 1.403224 22 C 5.971890 4.410132 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942894 3.760036 2.451130 2.424764 25 C 4.148633 3.760447 2.481928 3.717060 1.403020 26 C 3.850538 6.217345 5.715417 10.201495 6.704822 27 C 4.868684 7.214052 6.515479 10.418053 7.307861 28 C 6.128997 8.515350 7.874786 11.749999 8.692422 29 C 6.577151 8.977097 8.523772 12.808449 9.494577 30 C 5.864867 8.202108 7.933817 12.641160 9.044729 31 C 4.514113 6.830386 6.574633 11.406108 7.713062 32 H 6.760685 7.930242 7.035222 8.807485 7.110784 33 H 5.676587 7.563470 7.156860 11.195693 8.010058 34 H 2.411572 4.130461 3.107314 7.020439 3.705658 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611670 2.942312 37 H 4.824470 2.746867 2.727993 4.584371 2.163249 38 H 6.862315 5.077543 4.648186 2.673236 3.408984 39 H 6.175243 5.882380 4.631240 2.673440 3.409785 40 H 3.767090 4.026923 2.681442 4.593205 2.153046 41 H 4.889045 7.109841 6.235671 9.645629 6.838939 42 H 7.644929 10.048611 9.603721 13.823507 10.567166 43 H 6.510230 8.766091 8.639191 13.541787 9.826111 44 H 3.358535 5.079292 4.952739 9.799787 6.063227 45 H 2.559666 3.873045 3.486728 8.044837 4.416087 46 H 2.756277 4.797544 4.168461 8.517316 5.049751 47 H 2.702844 4.532570 4.420773 9.432598 5.596544 48 H 3.435154 5.726784 5.396693 10.188771 6.502489 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967749 8.999346 8.948746 7.848957 6.649170 27 C 8.626406 9.519894 9.267740 8.056533 6.988402 28 C 10.012702 10.904168 10.626536 9.394510 8.353505 29 C 10.779928 11.772537 11.621582 10.443302 9.318888 30 C 10.267459 11.363463 11.376515 10.290898 9.073319 31 C 8.911962 10.034641 10.110561 9.076340 7.823795 32 H 7.870856 8.303505 8.027314 7.276944 6.788555 33 H 9.013796 9.972184 10.032691 9.142601 8.093502 34 H 5.029104 5.919977 5.767523 4.660874 3.470319 35 H 6.798026 8.064149 8.383623 7.524477 6.151319 36 H 2.940068 4.261571 5.278892 5.290525 4.290612 37 H 1.085425 2.135493 3.390970 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173508 8.950659 8.566804 7.304552 6.340159 42 H 11.858477 12.838614 12.658133 11.460029 10.359184 43 H 11.003502 12.152389 12.248222 11.207627 9.956467 44 H 7.008755 8.164216 8.485012 7.726935 6.498109 45 H 5.334771 6.432234 6.740330 6.042869 4.862319 46 H 6.414287 7.393181 7.255108 6.088651 4.861355 47 H 6.810869 7.960170 8.092001 7.109718 5.797907 48 H 7.817830 8.910146 8.888488 7.763992 6.487878 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505316 5.409706 6.183881 6.968701 7.043646 33 H 3.030662 3.512075 3.879362 3.860342 3.416329 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762007 4.048221 5.009261 5.062525 4.102167 36 H 7.271772 8.289727 9.586769 10.019100 9.199819 37 H 8.272253 9.072976 10.446394 11.099569 10.462137 38 H 9.974960 10.538938 11.924214 12.763882 12.310518 39 H 8.074754 8.095910 9.377908 10.519151 10.509589 40 H 5.839975 6.066722 7.409636 8.421528 8.264763 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961397 4.031805 45 H 3.453183 4.464926 5.683818 6.108720 5.414064 46 H 3.329987 3.685402 4.785855 5.490959 5.257441 47 H 4.009112 4.748894 5.679456 6.002246 5.433259 48 H 2.665062 3.207689 3.966855 4.283290 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360997 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989132 4.939237 0.000000 35 H 2.822374 7.099865 4.712153 3.477652 0.000000 36 H 7.829591 8.735613 8.487372 5.170395 5.219459 37 H 9.082711 8.330919 9.187276 5.557938 6.815581 38 H 10.966887 9.052493 10.808146 6.942214 8.936789 39 H 9.373933 7.330160 9.424478 4.961416 8.060590 40 H 7.073576 6.440859 7.518580 2.702768 5.604252 41 H 3.371261 5.056071 4.098354 3.176403 4.531536 42 H 3.392062 7.725354 4.622343 6.934255 6.071687 43 H 2.137792 7.847873 3.938386 6.552723 4.573019 44 H 2.798014 5.163448 2.683089 3.642089 2.564054 45 H 4.096692 4.614387 3.792526 2.553049 3.056117 46 H 4.259935 7.311404 6.160078 2.614714 3.063811 47 H 4.433113 8.530627 6.745530 3.861260 2.517165 48 H 3.079326 7.764581 5.621799 3.716566 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324855 0.000000 38 H 4.726925 2.462430 0.000000 39 H 6.304285 4.964000 4.308053 0.000000 40 H 4.757447 4.302352 4.962821 2.477660 0.000000 41 H 8.185041 8.731375 9.990711 7.242133 5.376642 42 H 11.087234 12.184090 13.834449 11.493625 9.442189 43 H 9.715359 11.115002 13.068758 11.478069 9.187960 44 H 5.965123 7.011264 8.965107 8.253686 6.074931 45 H 4.771737 5.428762 7.244224 6.627734 4.575815 46 H 5.813797 6.860505 8.424262 6.308051 3.967208 47 H 5.432622 7.011658 8.900196 7.514935 5.116631 48 H 6.732041 8.111481 9.907126 8.017519 5.634193 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958045 4.510629 0.000000 45 H 4.539420 7.164354 6.068055 1.773115 0.000000 46 H 3.523771 6.454828 6.092447 4.758595 4.400916 47 H 4.916923 6.925444 6.014078 4.910571 4.845286 48 H 3.563210 5.188128 4.585724 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737404 0.0661750 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431517137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887430817 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000011 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2248. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3145 2683. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1610 1394. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000363 -0.000002970 -0.000001830 2 9 -0.000000557 -0.000001602 -0.000000997 3 9 0.000002134 0.000002573 0.000001278 4 8 0.000000627 0.000000871 0.000000425 5 7 -0.000002049 0.000000609 0.000000899 6 7 -0.000002372 0.000001501 0.000001155 7 7 -0.000002652 0.000002236 0.000001770 8 7 0.000000370 -0.000000932 -0.000000618 9 7 0.000000167 0.000002041 0.000001297 10 6 -0.000002753 0.000002285 0.000002003 11 6 -0.000002551 0.000000964 0.000001190 12 6 -0.000001290 -0.000000299 -0.000000012 13 6 0.000000025 -0.000000149 -0.000000139 14 6 0.000000783 -0.000001237 -0.000001012 15 6 0.000002254 -0.000001209 -0.000001131 16 6 0.000000493 -0.000001762 -0.000000979 17 6 -0.000000292 -0.000002582 -0.000001596 18 6 0.000000088 -0.000001310 -0.000000925 19 6 0.000000076 0.000001501 0.000000861 20 6 0.000000019 -0.000000599 -0.000000499 21 6 -0.000000701 -0.000001046 -0.000000529 22 6 -0.000000675 -0.000000332 -0.000000088 23 6 0.000000187 0.000000710 0.000000484 24 6 0.000000801 0.000001144 0.000000617 25 6 0.000000766 0.000000475 0.000000136 26 6 0.000000559 0.000000120 0.000000008 27 6 0.000001150 0.000001204 0.000000612 28 6 0.000001405 0.000001587 0.000000710 29 6 0.000001128 0.000000787 0.000000337 30 6 0.000000429 -0.000000274 -0.000000204 31 6 0.000000180 -0.000000538 -0.000000474 32 1 -0.000002977 0.000003074 0.000002445 33 1 -0.000002323 0.000000712 0.000000779 34 1 0.000000578 0.000000447 0.000000172 35 1 0.000000346 -0.000002023 -0.000001317 36 1 -0.000000724 -0.000003102 -0.000001867 37 1 -0.000001291 -0.000001869 -0.000000945 38 1 -0.000001229 -0.000000629 -0.000000181 39 1 0.000001401 0.000001999 0.000001017 40 1 0.000001353 0.000000739 0.000000272 41 1 0.000001459 0.000001813 0.000000918 42 1 0.000001354 0.000001080 0.000000465 43 1 0.000000144 -0.000000874 -0.000000570 44 1 -0.000001853 -0.000001090 -0.000000287 45 1 -0.000001687 -0.000000633 -0.000000158 46 1 0.000002729 -0.000000452 -0.000000736 47 1 0.000002737 -0.000001959 -0.000001693 48 1 0.000002598 -0.000000997 -0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003102 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 0.000000202 RMS 0.000000048 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= -3.96D-11 DEPred=-1.15D-11 R= 3.44D+00 Trust test= 3.44D+00 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-4.22732133D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278085D-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 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00001 0.00001 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00001 -0.00001 2.59040 D16 0.54158 -0.00000 0.00000 -0.00001 -0.00001 0.54157 D17 1.48100 0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00608 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11333 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07742 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33832 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32950 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02835 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85476 0.00000 0.00000 0.00003 0.00003 2.85479 D74 -0.28469 0.00000 0.00000 0.00003 0.00003 -0.28466 D75 -0.29986 0.00000 0.00000 0.00003 0.00003 -0.29983 D76 2.84388 0.00000 0.00000 0.00003 0.00003 2.84390 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.190221D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995284 7.984994 6.707001 2 9 0 -2.013257 10.796956 2.824106 3 9 0 2.465004 9.474909 0.055339 4 8 0 1.049349 8.394186 4.508635 5 7 0 1.082629 11.161257 5.094714 6 7 0 2.109827 10.877148 5.921980 7 7 0 2.698296 12.493216 4.451689 8 7 0 -0.529510 7.361453 6.476906 9 7 0 3.814723 4.262539 11.911969 10 6 0 3.050882 11.702719 5.498306 11 6 0 1.451408 12.117203 4.223884 12 6 0 -0.144338 10.404385 5.144986 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387561 8.322385 4.373126 15 6 0 -1.376795 7.100106 3.447923 16 6 0 -1.519751 7.874607 5.800606 17 6 0 -2.201346 7.297037 8.062450 18 6 0 -0.888213 7.035641 7.764944 19 6 0 3.015739 4.734964 11.210632 20 6 0 0.111599 6.450096 8.664308 21 6 0 -0.089918 6.416681 10.052584 22 6 0 0.857136 5.851883 10.892020 23 6 0 2.034204 5.314804 10.349165 24 6 0 2.251425 5.349821 8.964343 25 6 0 1.294778 5.913935 8.134132 26 6 0 0.063573 9.644276 2.769433 27 6 0 1.204420 9.322827 2.034225 28 6 0 1.351657 9.799484 0.739532 29 6 0 0.395583 10.598720 0.128777 30 6 0 -0.747996 10.925732 0.851695 31 6 0 -0.893004 10.448035 2.145213 32 1 0 4.024827 11.739399 5.967471 33 1 0 0.788539 12.504020 3.463087 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957266 4.125857 36 1 0 -2.739491 7.104880 8.980150 37 1 0 -0.985598 6.851367 10.484965 38 1 0 0.697374 5.831390 11.965103 39 1 0 3.163180 4.933156 8.548629 40 1 0 1.454068 5.936132 7.061427 41 1 0 1.973104 8.705233 2.482056 42 1 0 0.544974 10.954414 -0.884949 43 1 0 -1.528243 11.547348 0.425290 44 1 0 -0.975345 11.056834 4.874954 45 1 0 -0.275453 10.079371 6.178278 46 1 0 -0.498779 6.482916 3.651681 47 1 0 -2.274106 6.495435 3.601928 48 1 0 -1.346562 7.413056 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893709 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621613 4.241521 4.796236 0.000000 5 N 5.414563 3.856538 5.490904 2.828654 0.000000 6 N 5.919711 5.157817 6.042342 3.047501 1.349156 7 N 7.604429 5.265458 5.337836 4.418633 2.190427 8 N 2.553779 5.229449 7.393939 2.726431 4.352926 9 N 9.344761 12.619557 13.021913 8.917800 10.076290 10 C 7.199899 5.798039 5.910354 3.991488 2.080886 11 C 6.558512 3.963121 5.038438 3.755474 1.344683 12 C 4.052312 3.005571 5.794575 2.422959 1.442509 13 C 4.016606 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744879 3.802753 5.648782 2.947190 5.025300 16 C 1.735205 4.200384 7.172679 2.922229 4.251204 17 C 1.714895 6.302782 9.520072 4.939671 5.875725 18 C 2.541705 6.310714 8.753977 4.025338 5.294815 19 C 8.183996 11.505320 12.133052 7.885009 9.079571 20 C 3.979910 7.584073 9.423500 4.682785 5.989987 21 C 4.700392 8.668157 10.762216 5.995317 6.961778 22 C 6.075004 9.888586 11.538856 6.873707 7.864417 23 C 6.759514 10.151968 11.111026 6.675652 7.918066 24 C 6.290285 9.249936 9.819996 5.528696 7.079047 25 C 4.972989 7.936206 8.906001 4.399558 6.067739 26 C 5.254928 2.375896 3.627928 2.357817 2.957472 27 C 6.423562 3.626350 2.351210 2.647475 3.572290 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848730 3.620304 2.356024 4.946770 5.044701 30 C 6.926965 2.346885 3.614200 4.797122 4.627080 31 C 5.594288 1.355584 4.073177 3.684670 3.620963 32 H 7.995275 6.872220 6.520296 4.708729 3.122896 33 H 6.727696 3.342518 4.857859 4.248756 2.133473 34 H 4.076000 4.769019 5.747059 0.978935 3.238997 35 H 2.859139 2.265272 6.244623 3.361279 4.105007 36 H 2.450967 7.214966 10.599814 6.001005 6.794072 37 H 4.426845 8.678279 11.294543 6.499063 7.204688 38 H 6.776531 10.749986 12.579436 7.892448 8.703916 39 H 7.115616 9.692771 9.656652 5.724383 7.419398 40 H 4.911231 7.321533 7.913924 3.566872 5.595343 41 H 6.561538 4.514795 2.592937 2.248799 3.694724 42 H 8.887553 4.508484 2.599922 5.991653 6.007348 43 H 7.369021 2.559813 4.514188 5.767159 5.363697 44 H 4.107645 2.313175 6.129207 3.365007 2.072307 45 H 3.473246 3.845174 6.735419 2.717105 2.046700 46 H 4.221819 4.646447 5.538024 2.604615 5.144908 47 H 3.518574 4.379056 6.626818 3.933538 5.938516 48 H 4.646177 3.474806 4.927621 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431045 6.391809 0.000000 9 N 9.085136 11.164508 7.616794 0.000000 10 C 1.321610 1.358164 5.711695 9.852655 0.000000 11 C 2.203357 1.322124 5.622926 11.242226 2.086688 12 C 2.430738 3.595059 3.343920 9.959342 3.466979 13 C 3.268104 4.342751 2.936114 9.932266 4.233654 14 C 4.599727 5.839197 2.466887 10.018995 5.691438 15 C 5.704694 6.833707 3.156094 10.326845 6.707641 16 C 4.712093 6.398675 1.304333 8.879888 5.969633 17 C 5.998752 8.002772 2.305024 7.760159 7.319206 18 C 5.209793 7.322967 1.376178 6.856057 6.514273 19 C 8.155792 10.294395 6.471121 1.163372 9.010079 20 C 5.577819 7.807461 2.454856 5.389419 6.800956 21 C 6.465024 8.721722 3.724421 4.831549 7.651684 22 C 7.178009 9.432658 4.867732 3.509079 8.254511 23 C 7.109526 9.314013 5.075016 2.592271 8.085167 24 C 6.310893 8.461196 4.238822 3.509214 7.280925 25 C 5.494670 7.669236 2.858274 4.832110 6.598599 26 C 3.955463 4.229446 4.394131 11.252564 4.539599 27 C 4.283727 4.257601 5.156638 11.401317 4.590552 28 C 5.347331 4.780140 6.511547 12.710146 5.399593 29 C 6.047921 5.251587 7.185710 13.808741 6.091081 30 C 5.820422 5.224356 6.662944 13.694751 6.051957 31 C 4.844079 4.732867 5.331293 12.482491 5.326510 32 H 2.100660 2.150703 6.337817 9.554299 1.081679 33 H 3.230893 2.150493 6.104618 12.184556 3.146807 34 H 3.245666 4.995455 1.870688 8.083820 4.361171 35 H 5.084544 6.084250 3.317759 10.924785 6.118691 36 H 6.862820 8.894417 3.349041 7.722188 8.172624 37 H 6.827108 9.044443 4.066047 5.637504 8.043355 38 H 7.998377 10.238897 5.828091 3.490270 9.046047 39 H 6.583303 8.611361 4.881047 3.490887 7.425905 40 H 5.112924 7.166183 2.511531 5.648129 6.184391 41 H 4.070502 4.330609 4.901800 10.585478 4.386833 42 H 6.984914 5.956879 8.262009 14.806538 6.898224 43 H 6.625582 5.913560 7.425715 14.613676 6.835790 44 H 3.262949 3.967112 4.052266 10.891592 4.125075 45 H 2.528182 4.201303 2.746052 9.134565 3.763261 46 H 5.591812 6.854561 2.958828 9.579600 6.576965 47 H 6.618226 7.837107 3.472621 10.541179 7.685542 48 H 6.028581 6.809860 4.157302 11.270446 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325130 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811377 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953196 2.505704 1.501892 2.481009 17 C 7.163183 4.732703 4.781183 3.914677 4.691750 18 C 6.620816 4.331970 4.226437 3.661897 4.345059 19 C 10.283931 8.883720 8.850378 8.888764 9.227562 20 C 7.323151 5.299766 5.225424 4.916013 5.463378 21 C 8.297311 6.323706 6.461975 6.129586 6.763481 22 C 9.169047 7.399771 7.522652 7.323798 7.871663 23 C 9.172314 7.598246 7.554881 7.514456 7.902490 24 C 8.301171 6.773166 6.532754 6.569446 6.830693 25 C 7.334514 5.583026 5.284152 5.209677 5.523120 26 C 3.186986 2.502848 1.520204 2.534762 3.001301 27 C 3.558672 3.558898 2.529422 3.631763 3.688049 28 C 4.185986 4.691688 3.804271 4.784155 4.697497 29 C 4.493379 5.048924 4.347065 5.135737 5.137933 30 C 4.198647 4.366756 3.844404 4.425713 4.665962 31 C 3.550107 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596352 7.553058 33 H 1.080664 2.847370 3.527434 4.801006 5.821614 34 H 4.367840 2.664206 1.921353 2.471336 3.047985 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081403 5.685950 5.839992 4.953252 5.697587 37 H 8.536343 6.468927 6.753578 6.299209 7.052295 38 H 10.000324 8.254378 8.482536 8.257731 8.857436 39 H 8.558277 7.242845 6.880255 7.044923 7.164094 40 H 6.801271 5.117903 4.578755 4.582141 4.735613 41 H 3.866222 3.802878 2.723067 3.875150 3.838119 42 H 5.317318 6.094080 5.431388 6.189477 6.109229 43 H 4.861314 5.049465 4.694528 5.099568 5.379332 44 H 2.727160 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989644 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217348 5.715419 10.201494 6.704822 27 C 4.868683 7.214053 6.515480 10.418052 7.307861 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977099 8.523773 12.808449 9.494578 30 C 5.864869 8.202112 7.933819 12.641159 9.044730 31 C 4.514116 6.830391 6.574636 11.406107 7.713063 32 H 6.760681 7.930243 7.035213 8.807446 7.110767 33 H 5.676589 7.563480 7.156861 11.195674 8.010053 34 H 2.411573 4.130464 3.107317 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611673 2.942314 37 H 4.824474 2.746861 2.727994 4.584370 2.163250 38 H 6.862317 5.077539 4.648186 2.673236 3.408985 39 H 6.175241 5.882385 4.631241 2.673440 3.409785 40 H 3.767088 4.026930 2.681443 4.593204 2.153046 41 H 4.889044 7.109841 6.235670 9.645629 6.838938 42 H 7.644930 10.048614 9.603722 13.823507 10.567166 43 H 6.510232 8.766095 8.639194 13.541786 9.826112 44 H 3.358538 5.079299 4.952740 9.799776 6.063224 45 H 2.559667 3.873054 3.486729 8.044825 4.416082 46 H 2.756278 4.797542 4.168465 8.517330 5.049759 47 H 2.702842 4.532562 4.420772 9.432608 5.596547 48 H 3.435154 5.726781 5.396695 10.188782 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967762 8.999356 8.948746 7.848946 6.649158 27 C 8.626417 9.519904 9.267740 8.056521 6.988388 28 C 10.012714 10.904178 10.626536 9.394498 8.353492 29 C 10.779940 11.772547 11.621582 10.443290 9.318877 30 C 10.267471 11.363473 11.376514 10.290888 9.073308 31 C 8.911974 10.034651 10.110561 9.076330 7.823784 32 H 7.870871 8.303511 8.027281 7.276875 6.788492 33 H 9.013815 9.972195 10.032676 9.142561 8.093464 34 H 5.029117 5.919988 5.767524 4.660863 3.470305 35 H 6.798029 8.064152 8.383623 7.524474 6.151316 36 H 2.940062 4.261568 5.278895 5.290531 4.290619 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413705 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173520 8.950669 8.566804 7.304539 6.340144 42 H 11.858489 12.838624 12.658133 11.460017 10.359173 43 H 11.003514 12.152399 12.248222 11.207617 9.956457 44 H 7.008770 8.164225 8.485003 7.726911 6.498085 45 H 5.334788 6.432244 6.740319 6.042840 4.862288 46 H 6.414290 7.393187 7.255121 6.088670 4.861373 47 H 6.810862 7.960168 8.092010 7.109737 5.797926 48 H 7.817832 8.910151 8.888498 7.764006 6.487890 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409708 6.183887 6.968709 7.043654 33 H 3.030655 3.512064 3.879352 3.860337 3.416329 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009262 5.062527 4.102169 36 H 7.271775 8.289728 9.586771 10.019102 9.199823 37 H 8.272275 9.072998 10.446416 11.099591 10.462160 38 H 9.974976 10.538954 11.924232 12.763899 12.310534 39 H 8.074733 8.095888 9.377886 10.519130 10.509570 40 H 5.839950 6.066695 7.409611 8.421505 8.264742 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740054 3.978429 4.908929 4.961402 4.031810 45 H 3.453184 4.464926 5.683818 6.108721 5.414066 46 H 3.329984 3.685396 4.785849 5.490954 5.257437 47 H 4.009113 4.748892 5.679454 6.002246 5.433260 48 H 2.665062 3.207689 3.966855 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989118 4.939226 0.000000 35 H 2.822377 7.099864 4.712156 3.477652 0.000000 36 H 7.829595 8.735617 8.487385 5.170399 5.219458 37 H 9.082734 8.330965 9.187319 5.557960 6.815587 38 H 10.966903 9.052519 10.808172 6.942230 8.936792 39 H 9.373914 7.330058 9.424417 4.961396 8.060586 40 H 7.073555 6.440765 7.518519 2.702734 5.604247 41 H 3.371261 5.056071 4.098341 3.176401 4.531535 42 H 3.392062 7.725363 4.622339 6.934254 6.071689 43 H 2.137792 7.847882 3.938390 6.552724 4.573022 44 H 2.798018 5.163449 2.683096 3.642086 2.564056 45 H 4.096694 4.614385 3.792528 2.553044 3.056115 46 H 4.259933 7.311396 6.160069 2.614719 3.063811 47 H 4.433114 8.530622 6.745529 3.861262 2.517166 48 H 3.079326 7.764581 5.621796 3.716571 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324839 0.000000 38 H 4.726919 2.462429 0.000000 39 H 6.304294 4.963999 4.308053 0.000000 40 H 4.757458 4.302352 4.962821 2.477659 0.000000 41 H 8.185041 8.731396 9.990728 7.242109 5.376612 42 H 11.087236 12.184112 13.834466 11.493604 9.442166 43 H 9.715363 11.115024 13.068773 11.478050 9.187940 44 H 5.965131 7.011297 8.965125 8.253648 6.074891 45 H 4.771746 5.428799 7.244244 6.627691 4.575765 46 H 5.813795 6.860504 8.424265 6.308074 3.967235 47 H 5.432613 7.011643 8.900188 7.514961 5.116663 48 H 6.732036 8.111480 9.907129 8.017536 5.634210 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510634 0.000000 45 H 4.539419 7.164356 6.068057 1.773115 0.000000 46 H 3.523765 6.454823 6.092444 4.758597 4.400915 47 H 4.916920 6.925444 6.014080 4.910574 4.845285 48 H 3.563211 5.188127 4.585723 4.419879 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8433355316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7889269017 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000012 -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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2253. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3618 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2253. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2768 367. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000121 -0.000003049 -0.000001935 2 9 -0.000000449 -0.000001658 -0.000000902 3 9 0.000002089 0.000002596 0.000001289 4 8 0.000000614 0.000000618 0.000000313 5 7 -0.000001965 0.000000826 0.000000650 6 7 -0.000002180 0.000001422 0.000001387 7 7 -0.000003044 0.000002162 0.000001817 8 7 0.000000480 -0.000000848 -0.000000559 9 7 0.000000141 0.000002052 0.000001261 10 6 -0.000002725 0.000002220 0.000001952 11 6 -0.000002339 0.000001221 0.000001061 12 6 -0.000001563 -0.000000397 0.000000025 13 6 0.000000249 -0.000000183 -0.000000137 14 6 0.000000735 -0.000001396 -0.000000930 15 6 0.000002355 -0.000001143 -0.000001126 16 6 0.000000290 -0.000001518 -0.000001172 17 6 -0.000000364 -0.000002503 -0.000001490 18 6 0.000000005 -0.000001425 -0.000000889 19 6 0.000000183 0.000001432 0.000000965 20 6 0.000000033 -0.000000680 -0.000000357 21 6 -0.000000658 -0.000000990 -0.000000549 22 6 -0.000000654 -0.000000316 -0.000000103 23 6 0.000000002 0.000000802 0.000000448 24 6 0.000000815 0.000001142 0.000000518 25 6 0.000000778 0.000000410 0.000000172 26 6 0.000000440 0.000000180 0.000000004 27 6 0.000001173 0.000001255 0.000000569 28 6 0.000001521 0.000001484 0.000000763 29 6 0.000001092 0.000000837 0.000000309 30 6 0.000000447 -0.000000260 -0.000000274 31 6 0.000000103 -0.000000620 -0.000000277 32 1 -0.000003024 0.000003089 0.000002460 33 1 -0.000002284 0.000000631 0.000000857 34 1 0.000000530 0.000000463 0.000000214 35 1 0.000000350 -0.000001986 -0.000001347 36 1 -0.000000671 -0.000003145 -0.000001850 37 1 -0.000001295 -0.000001825 -0.000000955 38 1 -0.000001214 -0.000000615 -0.000000193 39 1 0.000001398 0.000001959 0.000001018 40 1 0.000001337 0.000000724 0.000000215 41 1 0.000001444 0.000001831 0.000000899 42 1 0.000001356 0.000001085 0.000000450 43 1 0.000000137 -0.000000869 -0.000000584 44 1 -0.000001831 -0.000000990 -0.000000402 45 1 -0.000001744 -0.000000614 -0.000000065 46 1 0.000002701 -0.000000450 -0.000000744 47 1 0.000002726 -0.000001963 -0.000001701 48 1 0.000002601 -0.000000999 -0.000001071 ------------------------------------------------------------------- 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 0.000000214 RMS 0.000000040 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= 1.14D-11 DEPred=-1.19D-11 R=-9.55D-01 Trust test=-9.55D-01 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-2.18773485D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278073D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 -0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 -0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59041 D16 0.54157 0.00000 0.00000 0.00000 0.00000 0.54158 D17 1.48099 -0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65841 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70724 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94595 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14163 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33832 -0.00000 0.00000 -0.00000 -0.00000 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00000 -0.00000 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32950 -0.00000 0.00000 -0.00000 -0.00000 1.32950 D67 0.27574 -0.00000 0.00000 -0.00000 -0.00000 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00000 -0.00000 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28468 D75 -0.29983 -0.00000 0.00000 -0.00002 -0.00002 -0.29985 D76 2.84390 -0.00000 0.00000 -0.00002 -0.00002 2.84389 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.332588D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995280 7.984999 6.707002 2 9 0 -2.013256 10.796951 2.824106 3 9 0 2.465009 9.474913 0.055341 4 8 0 1.049352 8.394187 4.508637 5 7 0 1.082625 11.161263 5.094712 6 7 0 2.109825 10.877158 5.921977 7 7 0 2.698282 12.493233 4.451689 8 7 0 -0.529508 7.361452 6.476906 9 7 0 3.814717 4.262522 11.911966 10 6 0 3.050875 11.702736 5.498304 11 6 0 1.451397 12.117213 4.223884 12 6 0 -0.144340 10.404385 5.144985 13 6 0 -0.083826 9.167761 4.205479 14 6 0 -1.387557 8.322382 4.373126 15 6 0 -1.376788 7.100103 3.447925 16 6 0 -1.519748 7.874608 5.800606 17 6 0 -2.201343 7.297043 8.062452 18 6 0 -0.888211 7.035642 7.764945 19 6 0 3.015734 4.734951 11.210630 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089908 6.416698 10.052586 22 6 0 0.857144 5.851897 10.892021 23 6 0 2.034201 5.314795 10.349163 24 6 0 2.251413 5.349794 8.964340 25 6 0 1.294767 5.913913 8.134130 26 6 0 0.063576 9.644275 2.769433 27 6 0 1.204424 9.322828 2.034226 28 6 0 1.351661 9.799485 0.739533 29 6 0 0.395584 10.598719 0.128778 30 6 0 -0.747996 10.925729 0.851695 31 6 0 -0.893003 10.448032 2.145213 32 1 0 4.024820 11.739421 5.967469 33 1 0 0.788525 12.504028 3.463088 34 1 0 0.848975 7.941035 5.352921 35 1 0 -2.242247 8.957262 4.125855 36 1 0 -2.739487 7.104887 8.980153 37 1 0 -0.985579 6.851401 10.484968 38 1 0 0.697390 5.831417 11.965106 39 1 0 3.163159 4.933112 8.548624 40 1 0 1.454050 5.936096 7.061423 41 1 0 1.973109 8.705236 2.482058 42 1 0 0.544976 10.954414 -0.884949 43 1 0 -1.528244 11.547343 0.425289 44 1 0 -0.975348 11.056832 4.874951 45 1 0 -0.275455 10.079373 6.178278 46 1 0 -0.498772 6.482914 3.651686 47 1 0 -2.274098 6.495431 3.601927 48 1 0 -1.346551 7.413051 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893703 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621611 4.241520 4.796238 0.000000 5 N 5.414558 3.856534 5.490903 2.828658 0.000000 6 N 5.919708 5.157813 6.042339 3.047504 1.349156 7 N 7.604424 5.265453 5.337841 4.418642 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352930 9 N 9.344760 12.619558 13.021916 8.917801 10.076305 10 C 7.199896 5.798034 5.910354 3.991495 2.080886 11 C 6.558506 3.963116 5.038443 3.755482 1.344683 12 C 4.052306 3.005568 5.794575 2.422961 1.442510 13 C 4.016604 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900326 2.441730 3.831674 15 C 3.744883 3.802753 5.648783 2.947188 5.025300 16 C 1.735204 4.200381 7.172680 2.922229 4.251204 17 C 1.714895 6.302777 9.520072 4.939670 5.875723 18 C 2.541705 6.310710 8.753978 4.025337 5.294817 19 C 8.183995 11.505320 12.133055 7.885010 9.079585 20 C 3.979910 7.584071 9.423501 4.682785 5.989993 21 C 4.700392 8.668149 10.762211 5.995311 6.961771 22 C 6.075005 9.888580 11.538853 6.873702 7.864414 23 C 6.759512 10.151967 11.111029 6.675652 7.918077 24 C 6.290284 9.249940 9.820005 5.528704 7.079072 25 C 4.972987 7.936210 8.906010 4.399567 6.067764 26 C 5.254926 2.375896 3.627928 2.357818 2.957471 27 C 6.423561 3.626350 2.351210 2.647476 3.572289 28 C 7.602561 4.082040 1.346480 4.033906 4.571040 29 C 7.848728 3.620304 2.356024 4.946771 5.044698 30 C 6.926961 2.346885 3.614200 4.797123 4.627077 31 C 5.594284 1.355584 4.073177 3.684670 3.620959 32 H 7.995273 6.872215 6.520296 4.708735 3.122896 33 H 6.727687 3.342512 4.857867 4.248764 2.133473 34 H 4.075998 4.769018 5.747060 0.978935 3.239002 35 H 2.859139 2.265269 6.244621 3.361279 4.105007 36 H 2.450968 7.214961 10.599814 6.001004 6.794069 37 H 4.426846 8.678265 11.294533 6.499051 7.204668 38 H 6.776532 10.749977 12.579429 7.892439 8.703906 39 H 7.115614 9.692780 9.656667 5.724396 7.419434 40 H 4.911228 7.321542 7.913940 3.566890 5.595380 41 H 6.561539 4.514795 2.592937 2.248800 3.694725 42 H 8.887550 4.508484 2.599922 5.991655 6.007345 43 H 7.369016 2.559814 4.514188 5.767159 5.363693 44 H 4.107639 2.313170 6.129205 3.365008 2.072306 45 H 3.473240 3.845171 6.735419 2.717107 2.046700 46 H 4.221821 4.646447 5.538028 2.604614 5.144910 47 H 3.518580 4.379054 6.626818 3.933537 5.938517 48 H 4.646180 3.474807 4.927619 3.338423 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431051 6.391816 0.000000 9 N 9.085155 11.164532 7.616793 0.000000 10 C 1.321610 1.358165 5.711703 9.852680 0.000000 11 C 2.203357 1.322123 5.622931 11.242245 2.086688 12 C 2.430738 3.595058 3.343922 9.959350 3.466979 13 C 3.268104 4.342754 2.936114 9.932268 4.233656 14 C 4.599728 5.839199 2.466886 10.018994 5.691440 15 C 5.704695 6.833710 3.156092 10.326838 6.707644 16 C 4.712095 6.398676 1.304333 8.879887 5.969635 17 C 5.998752 8.002770 2.305024 7.760158 7.319206 18 C 5.209798 7.322971 1.376178 6.856056 6.514278 19 C 8.155810 10.294417 6.471120 1.163372 9.010102 20 C 5.577829 7.807471 2.454856 5.389419 6.800967 21 C 6.465018 8.721716 3.724419 4.831549 7.651679 22 C 7.178008 9.432657 4.867731 3.509080 8.254512 23 C 7.109542 9.314032 5.075016 2.592271 8.085187 24 C 6.310925 8.461231 4.238822 3.509214 7.280963 25 C 5.494701 7.669269 2.858276 4.832110 6.598634 26 C 3.955461 4.229448 4.394130 11.252566 4.539599 27 C 4.283725 4.257606 5.156639 11.401319 4.590553 28 C 5.347328 4.780143 6.511547 12.710148 5.399592 29 C 6.047917 5.251587 7.185710 13.808743 6.091078 30 C 5.820417 5.224353 6.662943 13.694753 6.051953 31 C 4.844076 4.732865 5.331291 12.482493 5.326507 32 H 2.100660 2.150703 6.337826 9.554330 1.081679 33 H 3.230893 2.150493 6.104621 12.184572 3.146808 34 H 3.245672 4.995465 1.870688 8.083821 4.361181 35 H 5.084544 6.084249 3.317759 10.924785 6.118691 36 H 6.862820 8.894414 3.349041 7.722186 8.172623 37 H 6.827088 9.044421 4.066044 5.637505 8.043334 38 H 7.998367 10.238886 5.828089 3.490270 9.046038 39 H 6.583348 8.611412 4.881049 3.490887 7.425959 40 H 5.112971 7.166231 2.511534 5.648129 6.184442 41 H 4.070501 4.330618 4.901802 10.585481 4.386836 42 H 6.984909 5.956878 8.262009 14.806541 6.898220 43 H 6.625577 5.913554 7.425714 14.613678 6.835785 44 H 3.262949 3.967109 4.052267 10.891601 4.125073 45 H 2.528184 4.201303 2.746055 9.134575 3.763262 46 H 5.591814 6.854568 2.958825 9.579590 6.576970 47 H 6.618228 7.837110 3.472620 10.541171 7.685545 48 H 6.028580 6.809861 4.157300 11.270439 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325133 1.554211 0.000000 14 C 4.741589 2.544817 1.562845 0.000000 15 C 5.811380 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953195 2.505703 1.501892 2.481009 17 C 7.163180 4.732700 4.781182 3.914677 4.691752 18 C 6.620819 4.331970 4.226437 3.661897 4.345058 19 C 10.283947 8.883727 8.850380 8.888763 9.227556 20 C 7.323158 5.299769 5.225424 4.916013 5.463375 21 C 8.297304 6.323698 6.461969 6.129584 6.763480 22 C 9.169045 7.399767 7.522648 7.323796 7.871661 23 C 9.172328 7.598252 7.554882 7.514455 7.902485 24 C 8.301199 6.773182 6.532761 6.569447 6.830685 25 C 7.334541 5.583042 5.284160 5.209678 5.523112 26 C 3.186989 2.502847 1.520204 2.534761 3.001301 27 C 3.558677 3.558898 2.529422 3.631764 3.688049 28 C 4.185990 4.691687 3.804271 4.784155 4.697497 29 C 4.493379 5.048922 4.347064 5.135736 5.137933 30 C 4.198645 4.366754 3.844404 4.425712 4.665962 31 C 3.550105 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596355 7.553061 33 H 1.080664 2.847370 3.527438 4.801006 5.821616 34 H 4.367848 2.664209 1.921353 2.471335 3.047982 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081399 5.685947 5.839991 4.953252 5.697589 37 H 8.536322 6.468910 6.753566 6.299205 7.052296 38 H 10.000313 8.254368 8.482529 8.257728 8.857435 39 H 8.558318 7.242868 6.880267 7.044924 7.164084 40 H 6.801311 5.117929 4.578770 4.582143 4.735602 41 H 3.866229 3.802878 2.723067 3.875150 3.838119 42 H 5.317318 6.094078 5.431388 6.189476 6.109229 43 H 4.861309 5.049462 4.694527 5.099566 5.379332 44 H 2.727157 1.090495 2.193534 2.810509 4.225312 45 H 3.309753 1.091109 2.181672 2.753609 4.188534 46 H 5.989649 4.211117 2.772594 2.166578 1.092407 47 H 6.772781 4.711350 3.507551 2.172200 1.092936 48 H 5.768927 4.233532 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590448 2.535598 1.466745 4.226047 0.000000 21 C 4.716914 3.032128 2.500736 3.716767 1.403224 22 C 5.971891 4.410131 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451130 2.424764 25 C 4.148632 3.760448 2.481928 3.717060 1.403020 26 C 3.850538 6.217347 5.715418 10.201496 6.704822 27 C 4.868683 7.214053 6.515480 10.418054 7.307862 28 C 6.128997 8.515350 7.874787 11.750001 8.692424 29 C 6.577151 8.977097 8.523773 12.808451 9.494578 30 C 5.864867 8.202109 7.933818 12.641160 9.044729 31 C 4.514114 6.830388 6.574634 11.406109 7.713062 32 H 6.760684 7.930245 7.035221 8.807474 7.110781 33 H 5.676588 7.563475 7.156861 11.195688 8.010058 34 H 2.411572 4.130462 3.107316 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824472 2.746864 2.727993 4.584371 2.163250 38 H 6.862316 5.077541 4.648186 2.673236 3.408985 39 H 6.175242 5.882382 4.631240 2.673440 3.409785 40 H 3.767089 4.026926 2.681442 4.593204 2.153046 41 H 4.889045 7.109842 6.235672 9.645632 6.838940 42 H 7.644929 10.048612 9.603721 13.823509 10.567167 43 H 6.510230 8.766092 8.639192 13.541787 9.826111 44 H 3.358536 5.079296 4.952740 9.799784 6.063226 45 H 2.559666 3.873050 3.486730 8.044834 4.416087 46 H 2.756277 4.797542 4.168462 8.517322 5.049754 47 H 2.702843 4.532566 4.420772 9.432602 5.596545 48 H 3.435154 5.726782 5.396694 10.188776 6.502491 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967755 8.999351 8.948747 7.848953 6.649165 27 C 8.626412 9.519900 9.267742 8.056529 6.988397 28 C 10.012708 10.904174 10.626538 9.394507 8.353500 29 C 10.779934 11.772543 11.621583 10.443298 9.318884 30 C 10.267465 11.363468 11.376515 10.290894 9.073314 31 C 8.911967 10.034646 10.110561 9.076336 7.823790 32 H 7.870867 8.303513 8.027305 7.276918 6.788531 33 H 9.013807 9.972192 10.032687 9.142586 8.093487 34 H 5.029111 5.919983 5.767524 4.660870 3.470314 35 H 6.798027 8.064151 8.383623 7.524476 6.151318 36 H 2.940065 4.261570 5.278893 5.290527 4.290615 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173515 8.950666 8.566807 7.304549 6.340154 42 H 11.858483 12.838620 12.658134 11.460025 10.359180 43 H 11.003507 12.152393 12.248222 11.207623 9.956463 44 H 7.008763 8.164222 8.485009 7.726925 6.498099 45 H 5.334780 6.432240 6.740327 6.042857 4.862306 46 H 6.414287 7.393182 7.255113 6.088659 4.861363 47 H 6.810865 7.960168 8.092005 7.109726 5.797915 48 H 7.817831 8.910148 8.888492 7.763998 6.487883 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409709 6.183885 6.968706 7.043650 33 H 3.030660 3.512072 3.879359 3.860341 3.416328 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762007 4.048220 5.009260 5.062525 4.102166 36 H 7.271773 8.289728 9.586770 10.019100 9.199820 37 H 8.272263 9.072987 10.446405 11.099580 10.462147 38 H 9.974969 10.538947 11.924224 12.763891 12.310526 39 H 8.074746 8.095902 9.377900 10.519143 10.509581 40 H 5.839964 6.066711 7.409626 8.421518 8.264754 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740052 3.978428 4.908927 4.961399 4.031806 45 H 3.453183 4.464926 5.683818 6.108720 5.414065 46 H 3.329986 3.685399 4.785852 5.490957 5.257439 47 H 4.009112 4.748892 5.679454 6.002244 5.433258 48 H 2.665061 3.207687 3.966853 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.360999 0.000000 33 H 2.965038 4.162949 0.000000 34 H 4.428195 4.989128 4.939234 0.000000 35 H 2.822374 7.099864 4.712153 3.477651 0.000000 36 H 7.829593 8.735618 8.487379 5.170397 5.219459 37 H 9.082721 8.330944 9.187297 5.557948 6.815584 38 H 10.966894 9.052511 10.808161 6.942222 8.936791 39 H 9.373925 7.330120 9.424454 4.961408 8.060588 40 H 7.073566 6.440820 7.518555 2.702753 5.604250 41 H 3.371261 5.056074 4.098351 3.176404 4.531535 42 H 3.392062 7.725359 4.622342 6.934255 6.071686 43 H 2.137792 7.847876 3.938386 6.552723 4.573019 44 H 2.798014 5.163448 2.683091 3.642088 2.564054 45 H 4.096692 4.614387 3.792527 2.553047 3.056116 46 H 4.259934 7.311402 6.160075 2.614716 3.063811 47 H 4.433113 8.530626 6.745530 3.861260 2.517165 48 H 3.079326 7.764581 5.621798 3.716568 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726922 2.462430 0.000000 39 H 6.304289 4.964000 4.308053 0.000000 40 H 4.757452 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731386 9.990721 7.242124 5.376630 42 H 11.087235 12.184101 13.834458 11.493618 9.442180 43 H 9.715360 11.115012 13.068765 11.478061 9.187951 44 H 5.965127 7.011280 8.965117 8.253670 6.074914 45 H 4.771742 5.428780 7.244235 6.627716 4.575793 46 H 5.813795 6.860503 8.424263 6.308060 3.967220 47 H 5.432617 7.011650 8.900192 7.514946 5.116645 48 H 6.732038 8.111480 9.907127 8.017526 5.634200 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958046 4.510630 0.000000 45 H 4.539421 7.164354 6.068055 1.773115 0.000000 46 H 3.523768 6.454826 6.092446 4.758596 4.400916 47 H 4.916921 6.925442 6.014078 4.910572 4.845286 48 H 3.563209 5.188126 4.585724 4.419877 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737404 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431381585 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887295308 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000004 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1482. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2208 1092. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2550. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2254 856. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000288 -0.000003000 -0.000001865 2 9 -0.000000554 -0.000001606 -0.000001001 3 9 0.000002106 0.000002583 0.000001288 4 8 0.000000617 0.000000856 0.000000380 5 7 -0.000002102 0.000000573 0.000000815 6 7 -0.000002306 0.000001512 0.000001218 7 7 -0.000002733 0.000002186 0.000001806 8 7 0.000000399 -0.000000928 -0.000000621 9 7 0.000000121 0.000002069 0.000001254 10 6 -0.000002721 0.000002307 0.000001955 11 6 -0.000002429 0.000001081 0.000001203 12 6 -0.000001365 -0.000000360 0.000000010 13 6 0.000000090 -0.000000149 -0.000000133 14 6 0.000000737 -0.000001286 -0.000000975 15 6 0.000002281 -0.000001197 -0.000001121 16 6 0.000000415 -0.000001680 -0.000001045 17 6 -0.000000340 -0.000002567 -0.000001564 18 6 0.000000070 -0.000001320 -0.000000914 19 6 0.000000261 0.000001391 0.000001018 20 6 0.000000033 -0.000000628 -0.000000432 21 6 -0.000000703 -0.000001027 -0.000000563 22 6 -0.000000747 -0.000000302 -0.000000060 23 6 0.000000077 0.000000772 0.000000423 24 6 0.000000827 0.000001145 0.000000504 25 6 0.000000748 0.000000469 0.000000142 26 6 0.000000549 0.000000140 0.000000024 27 6 0.000001157 0.000001215 0.000000599 28 6 0.000001456 0.000001559 0.000000712 29 6 0.000001104 0.000000798 0.000000341 30 6 0.000000437 -0.000000272 -0.000000229 31 6 0.000000167 -0.000000534 -0.000000435 32 1 -0.000003003 0.000003075 0.000002437 33 1 -0.000002332 0.000000685 0.000000781 34 1 0.000000580 0.000000445 0.000000196 35 1 0.000000345 -0.000002028 -0.000001315 36 1 -0.000000701 -0.000003113 -0.000001872 37 1 -0.000001282 -0.000001863 -0.000000948 38 1 -0.000001212 -0.000000636 -0.000000167 39 1 0.000001418 0.000001985 0.000001030 40 1 0.000001353 0.000000740 0.000000259 41 1 0.000001462 0.000001811 0.000000920 42 1 0.000001355 0.000001080 0.000000464 43 1 0.000000146 -0.000000874 -0.000000573 44 1 -0.000001844 -0.000001073 -0.000000319 45 1 -0.000001700 -0.000000622 -0.000000130 46 1 0.000002720 -0.000000454 -0.000000741 47 1 0.000002734 -0.000001961 -0.000001696 48 1 0.000002597 -0.000000998 -0.000001062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003113 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 0.000000185 RMS 0.000000040 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= -3.14D-11 DEPred=-4.33D-12 R= 7.24D+00 Trust test= 7.24D+00 RLast= 3.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-2.67050029D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278081D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 -0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 -0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 -0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 -0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 -0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 -0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 -0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00000 -0.00000 2.59040 D16 0.54158 -0.00000 0.00000 -0.00000 -0.00000 0.54157 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65841 0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70724 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 -0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00002 0.00002 2.85479 D74 -0.28468 0.00000 0.00000 0.00002 0.00002 -0.28466 D75 -0.29985 0.00000 0.00000 0.00002 0.00002 -0.29983 D76 2.84389 0.00000 0.00000 0.00002 0.00002 2.84391 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 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 0.000017 0.000004 NO Predicted change in Energy=-6.746075D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995285 7.984992 6.707000 2 9 0 -2.013256 10.796959 2.824107 3 9 0 2.465001 9.474906 0.055337 4 8 0 1.049349 8.394185 4.508634 5 7 0 1.082632 11.161257 5.094713 6 7 0 2.109830 10.877147 5.921979 7 7 0 2.698299 12.493214 4.451686 8 7 0 -0.529510 7.361455 6.476907 9 7 0 3.814723 4.262541 11.911971 10 6 0 3.050885 11.702718 5.498304 11 6 0 1.451410 12.117202 4.223882 12 6 0 -0.144336 10.404385 5.144987 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387561 8.322386 4.373127 15 6 0 -1.376797 7.100108 3.447924 16 6 0 -1.519751 7.874608 5.800607 17 6 0 -2.201347 7.297034 8.062449 18 6 0 -0.888214 7.035640 7.764945 19 6 0 3.015739 4.734966 11.210634 20 6 0 0.111599 6.450097 8.664308 21 6 0 -0.089922 6.416674 10.052584 22 6 0 0.857131 5.851877 10.892020 23 6 0 2.034204 5.314805 10.349166 24 6 0 2.251429 5.349829 8.964345 25 6 0 1.294781 5.913943 8.134134 26 6 0 0.063573 9.644276 2.769433 27 6 0 1.204419 9.322825 2.034224 28 6 0 1.351655 9.799482 0.739531 29 6 0 0.395581 10.598719 0.128777 30 6 0 -0.747997 10.925733 0.851696 31 6 0 -0.893004 10.448036 2.145214 32 1 0 4.024831 11.739397 5.967468 33 1 0 0.788542 12.504019 3.463086 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957268 4.125859 36 1 0 -2.739492 7.104875 8.980149 37 1 0 -0.985605 6.851353 10.484964 38 1 0 0.697367 5.831378 11.965102 39 1 0 3.163187 4.933171 8.548631 40 1 0 1.454075 5.936145 7.061429 41 1 0 1.973102 8.705231 2.482054 42 1 0 0.544972 10.954413 -0.884950 43 1 0 -1.528244 11.547350 0.425291 44 1 0 -0.975343 11.056835 4.874955 45 1 0 -0.275451 10.079371 6.178279 46 1 0 -0.498781 6.482917 3.651681 47 1 0 -2.274108 6.495438 3.601929 48 1 0 -1.346564 7.413057 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893710 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621614 4.241521 4.796236 0.000000 5 N 5.414567 3.856538 5.490905 2.828654 0.000000 6 N 5.919715 5.157817 6.042343 3.047501 1.349157 7 N 7.604433 5.265457 5.337836 4.418633 2.190427 8 N 2.553779 5.229449 7.393939 2.726431 4.352925 9 N 9.344762 12.619557 13.021915 8.917801 10.076290 10 C 7.199903 5.798039 5.910355 3.991489 2.080886 11 C 6.558516 3.963120 5.038438 3.755474 1.344683 12 C 4.052315 3.005571 5.794576 2.422959 1.442510 13 C 4.016607 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744877 3.802754 5.648781 2.947190 5.025300 16 C 1.735205 4.200384 7.172679 2.922230 4.251205 17 C 1.714895 6.302783 9.520072 4.939673 5.875729 18 C 2.541705 6.310714 8.753977 4.025339 5.294817 19 C 8.183996 11.505320 12.133054 7.885010 9.079571 20 C 3.979910 7.584073 9.423500 4.682786 5.989987 21 C 4.700392 8.668159 10.762219 5.995321 6.961784 22 C 6.075004 9.888588 11.538859 6.873710 7.864422 23 C 6.759514 10.151967 11.111028 6.675652 7.918066 24 C 6.290285 9.249934 9.819994 5.528694 7.079042 25 C 4.972989 7.936204 8.905999 4.399555 6.067733 26 C 5.254929 2.375896 3.627928 2.357817 2.957472 27 C 6.423562 3.626350 2.351210 2.647475 3.572290 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848730 3.620304 2.356024 4.946770 5.044701 30 C 6.926966 2.346885 3.614200 4.797122 4.627080 31 C 5.594289 1.355583 4.073177 3.684670 3.620962 32 H 7.995279 6.872219 6.520297 4.708729 3.122896 33 H 6.727699 3.342517 4.857859 4.248756 2.133473 34 H 4.076001 4.769019 5.747059 0.978935 3.238996 35 H 2.859139 2.265272 6.244622 3.361279 4.105007 36 H 2.450967 7.214967 10.599814 6.001007 6.794076 37 H 4.426845 8.678283 11.294549 6.499068 7.204698 38 H 6.776531 10.749989 12.579441 7.892452 8.703924 39 H 7.115617 9.692768 9.656649 5.724379 7.419388 40 H 4.911232 7.321529 7.913920 3.566865 5.595332 41 H 6.561538 4.514795 2.592937 2.248799 3.694725 42 H 8.887553 4.508484 2.599922 5.991653 6.007348 43 H 7.369022 2.559813 4.514188 5.767159 5.363697 44 H 4.107649 2.313174 6.129207 3.365007 2.072307 45 H 3.473250 3.845174 6.735419 2.717105 2.046700 46 H 4.221817 4.646447 5.538023 2.604615 5.144908 47 H 3.518571 4.379056 6.626817 3.933538 5.938516 48 H 4.646175 3.474806 4.927619 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431044 6.391809 0.000000 9 N 9.085135 11.164507 7.616794 0.000000 10 C 1.321610 1.358164 5.711695 9.852654 0.000000 11 C 2.203357 1.322123 5.622925 11.242226 2.086688 12 C 2.430738 3.595059 3.343919 9.959341 3.466979 13 C 3.268104 4.342750 2.936114 9.932267 4.233654 14 C 4.599727 5.839197 2.466887 10.018996 5.691438 15 C 5.704695 6.833706 3.156095 10.326847 6.707641 16 C 4.712094 6.398675 1.304333 8.879888 5.969633 17 C 5.998756 8.002776 2.305024 7.760159 7.319210 18 C 5.209795 7.322968 1.376178 6.856057 6.514275 19 C 8.155791 10.294394 6.471121 1.163372 9.010078 20 C 5.577820 7.807462 2.454857 5.389419 6.800957 21 C 6.465031 8.721729 3.724422 4.831549 7.651692 22 C 7.178015 9.432664 4.867733 3.509080 8.254518 23 C 7.109525 9.314013 5.075017 2.592271 8.085167 24 C 6.310886 8.461189 4.238821 3.509214 7.280917 25 C 5.494664 7.669230 2.858274 4.832110 6.598591 26 C 3.955463 4.229445 4.394131 11.252564 4.539599 27 C 4.283728 4.257601 5.156638 11.401318 4.590553 28 C 5.347332 4.780140 6.511547 12.710147 5.399594 29 C 6.047922 5.251587 7.185710 13.808742 6.091082 30 C 5.820422 5.224355 6.662943 13.694752 6.051957 31 C 4.844079 4.732867 5.331292 12.482492 5.326510 32 H 2.100660 2.150703 6.337817 9.554299 1.081679 33 H 3.230893 2.150493 6.104617 12.184556 3.146807 34 H 3.245665 4.995454 1.870689 8.083820 4.361171 35 H 5.084544 6.084250 3.317759 10.924785 6.118691 36 H 6.862825 8.894422 3.349041 7.722188 8.172629 37 H 6.827120 9.044456 4.066048 5.637504 8.043368 38 H 7.998386 10.238907 5.828092 3.490270 9.046058 39 H 6.583291 8.611349 4.881047 3.490888 7.425892 40 H 5.112911 7.166171 2.511530 5.648129 6.184377 41 H 4.070503 4.330610 4.901800 10.585480 4.386833 42 H 6.984914 5.956879 8.262009 14.806539 6.898224 43 H 6.625581 5.913559 7.425715 14.613677 6.835790 44 H 3.262949 3.967112 4.052265 10.891591 4.125075 45 H 2.528182 4.201303 2.746051 9.134564 3.763261 46 H 5.591812 6.854560 2.958830 9.579602 6.576965 47 H 6.618226 7.837106 3.472622 10.541181 7.685542 48 H 6.028582 6.809859 4.157303 11.270448 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325130 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811377 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953197 2.505704 1.501892 2.481009 17 C 7.163187 4.732706 4.781185 3.914677 4.691749 18 C 6.620818 4.331971 4.226438 3.661897 4.345059 19 C 10.283930 8.883719 8.850379 8.888765 9.227564 20 C 7.323152 5.299767 5.225424 4.916013 5.463379 21 C 8.297318 6.323710 6.461978 6.129587 6.763480 22 C 9.169052 7.399774 7.522655 7.323799 7.871663 23 C 9.172314 7.598246 7.554881 7.514457 7.902492 24 C 8.301165 6.773162 6.532752 6.569446 6.830695 25 C 7.334508 5.583021 5.284149 5.209676 5.523122 26 C 3.186986 2.502848 1.520204 2.534761 3.001301 27 C 3.558672 3.558898 2.529422 3.631763 3.688048 28 C 4.185986 4.691688 3.804271 4.784155 4.697496 29 C 4.493379 5.048924 4.347065 5.135737 5.137932 30 C 4.198647 4.366756 3.844404 4.425713 4.665962 31 C 3.550107 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596353 7.553058 33 H 1.080664 2.847370 3.527434 4.801005 5.821613 34 H 4.367839 2.664206 1.921353 2.471337 3.047986 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081407 5.685953 5.839993 4.953252 5.697585 37 H 8.536354 6.468935 6.753583 6.299211 7.052293 38 H 10.000332 8.254383 8.482540 8.257732 8.857436 39 H 8.558267 7.242838 6.880251 7.044922 7.164097 40 H 6.801260 5.117894 4.578750 4.582140 4.735617 41 H 3.866222 3.802878 2.723067 3.875149 3.838118 42 H 5.317318 6.094080 5.431388 6.189477 6.109228 43 H 4.861313 5.049465 4.694528 5.099568 5.379332 44 H 2.727160 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989643 4.211117 2.772593 2.166578 1.092407 47 H 6.772779 4.711350 3.507551 2.172200 1.092936 48 H 5.768925 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226048 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217349 5.715419 10.201495 6.704823 27 C 4.868683 7.214054 6.515481 10.418053 7.307862 28 C 6.128997 8.515351 7.874787 11.750000 8.692423 29 C 6.577152 8.977099 8.523774 12.808450 9.494578 30 C 5.864869 8.202112 7.933820 12.641159 9.044730 31 C 4.514116 6.830391 6.574637 11.406108 7.713063 32 H 6.760682 7.930247 7.035215 8.807446 7.110768 33 H 5.676589 7.563483 7.156862 11.195673 8.010053 34 H 2.411574 4.130465 3.107318 7.020440 3.705660 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611674 2.942314 37 H 4.824475 2.746860 2.727994 4.584370 2.163250 38 H 6.862318 5.077538 4.648186 2.673236 3.408985 39 H 6.175241 5.882385 4.631241 2.673441 3.409786 40 H 3.767088 4.026930 2.681443 4.593204 2.153046 41 H 4.889044 7.109842 6.235671 9.645631 6.838939 42 H 7.644930 10.048614 9.603722 13.823508 10.567167 43 H 6.510232 8.766096 8.639194 13.541786 9.826112 44 H 3.358538 5.079302 4.952741 9.799775 6.063224 45 H 2.559667 3.873057 3.486730 8.044824 4.416083 46 H 2.756278 4.797540 4.168465 8.517333 5.049760 47 H 2.702842 4.532559 4.420772 9.432610 5.596547 48 H 3.435153 5.726779 5.396695 10.188784 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410826 1.386597 0.000000 26 C 7.967764 8.999358 8.948746 7.848944 6.649156 27 C 8.626421 9.519908 9.267741 8.056519 6.988386 28 C 10.012717 10.904182 10.626537 9.394497 8.353490 29 C 10.779943 11.772550 11.621583 10.443289 9.318875 30 C 10.267474 11.363475 11.376515 10.290886 9.073306 31 C 8.911977 10.034654 10.110561 9.076328 7.823782 32 H 7.870879 8.303518 8.027281 7.276867 6.788484 33 H 9.013820 9.972200 10.032675 9.142556 8.093459 34 H 5.029120 5.919990 5.767524 4.660861 3.470303 35 H 6.798029 8.064152 8.383623 7.524474 6.151315 36 H 2.940061 4.261568 5.278895 5.290532 4.290620 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173523 8.950673 8.566806 7.304538 6.340143 42 H 11.858491 12.838627 12.658134 11.460016 10.359171 43 H 11.003516 12.152401 12.248222 11.207615 9.956455 44 H 7.008773 8.164228 8.485002 7.726906 6.498080 45 H 5.334792 6.432247 6.740319 6.042835 4.862282 46 H 6.414290 7.393187 7.255122 6.088673 4.861376 47 H 6.810861 7.960167 8.092012 7.109740 5.797929 48 H 7.817833 8.910151 8.888500 7.764008 6.487892 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409709 6.183887 6.968709 7.043654 33 H 3.030655 3.512064 3.879352 3.860337 3.416328 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062527 4.102169 36 H 7.271776 8.289729 9.586771 10.019102 9.199824 37 H 8.272280 9.073003 10.446421 11.099596 10.462164 38 H 9.974980 10.538959 11.924236 12.763903 12.310538 39 H 8.074730 8.095885 9.377883 10.519127 10.509566 40 H 5.839946 6.066690 7.409606 8.421501 8.264738 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740054 3.978430 4.908930 4.961402 4.031810 45 H 3.453184 4.464926 5.683819 6.108721 5.414066 46 H 3.329984 3.685395 4.785848 5.490953 5.257437 47 H 4.009112 4.748891 5.679453 6.002245 5.433260 48 H 2.665062 3.207688 3.966853 4.283288 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965038 4.162949 0.000000 34 H 4.428195 4.989118 4.939226 0.000000 35 H 2.822376 7.099864 4.712156 3.477652 0.000000 36 H 7.829596 8.735623 8.487389 5.170400 5.219458 37 H 9.082738 8.330979 9.187328 5.557964 6.815589 38 H 10.966906 9.052531 10.808180 6.942233 8.936793 39 H 9.373910 7.330044 9.424408 4.961392 8.060585 40 H 7.073551 6.440750 7.518509 2.702728 5.604246 41 H 3.371261 5.056072 4.098341 3.176402 4.531535 42 H 3.392062 7.725364 4.622339 6.934254 6.071688 43 H 2.137792 7.847882 3.938389 6.552724 4.573022 44 H 2.798018 5.163449 2.683096 3.642086 2.564056 45 H 4.096694 4.614385 3.792529 2.553043 3.056115 46 H 4.259933 7.311396 6.160068 2.614720 3.063811 47 H 4.433114 8.530622 6.745528 3.861263 2.517166 48 H 3.079326 7.764581 5.621795 3.716572 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324836 0.000000 38 H 4.726917 2.462429 0.000000 39 H 6.304295 4.963999 4.308053 0.000000 40 H 4.757459 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731402 9.990732 7.242106 5.376607 42 H 11.087237 12.184117 13.834470 11.493601 9.442162 43 H 9.715364 11.115028 13.068777 11.478047 9.187936 44 H 5.965134 7.011304 8.965130 8.253641 6.074883 45 H 4.771750 5.428808 7.244249 6.627683 4.575755 46 H 5.813793 6.860503 8.424265 6.308078 3.967240 47 H 5.432610 7.011639 8.900186 7.514967 5.116669 48 H 6.732034 8.111480 9.907130 8.017539 5.634212 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510634 0.000000 45 H 4.539420 7.164356 6.068057 1.773115 0.000000 46 H 3.523764 6.454822 6.092444 4.758597 4.400915 47 H 4.916919 6.925443 6.014080 4.910574 4.845285 48 H 3.563210 5.188126 4.585723 4.419879 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432593085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888506814 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000007 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2655 1713. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1897. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2768 367. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000127 -0.000003054 -0.000001911 2 9 -0.000000486 -0.000001648 -0.000000888 3 9 0.000002081 0.000002599 0.000001296 4 8 0.000000607 0.000000636 0.000000320 5 7 -0.000002005 0.000000704 0.000000741 6 7 -0.000002225 0.000001441 0.000001320 7 7 -0.000002916 0.000002138 0.000001896 8 7 0.000000506 -0.000000851 -0.000000599 9 7 0.000000134 0.000002058 0.000001255 10 6 -0.000002733 0.000002299 0.000001892 11 6 -0.000002351 0.000001215 0.000001078 12 6 -0.000001521 -0.000000378 0.000000035 13 6 0.000000232 -0.000000183 -0.000000128 14 6 0.000000746 -0.000001376 -0.000000934 15 6 0.000002347 -0.000001140 -0.000001125 16 6 0.000000301 -0.000001542 -0.000001140 17 6 -0.000000420 -0.000002496 -0.000001496 18 6 -0.000000009 -0.000001401 -0.000000922 19 6 0.000000107 0.000001477 0.000000901 20 6 0.000000057 -0.000000687 -0.000000341 21 6 -0.000000681 -0.000000986 -0.000000527 22 6 -0.000000586 -0.000000354 -0.000000116 23 6 0.000000048 0.000000776 0.000000454 24 6 0.000000820 0.000001131 0.000000611 25 6 0.000000804 0.000000403 0.000000152 26 6 0.000000429 0.000000179 0.000000019 27 6 0.000001179 0.000001255 0.000000556 28 6 0.000001521 0.000001496 0.000000740 29 6 0.000001085 0.000000833 0.000000328 30 6 0.000000456 -0.000000263 -0.000000279 31 6 0.000000152 -0.000000624 -0.000000327 32 1 -0.000003040 0.000003082 0.000002455 33 1 -0.000002325 0.000000650 0.000000810 34 1 0.000000529 0.000000460 0.000000216 35 1 0.000000351 -0.000001991 -0.000001348 36 1 -0.000000668 -0.000003142 -0.000001852 37 1 -0.000001294 -0.000001821 -0.000000958 38 1 -0.000001217 -0.000000609 -0.000000193 39 1 0.000001384 0.000001963 0.000001018 40 1 0.000001331 0.000000725 0.000000214 41 1 0.000001448 0.000001828 0.000000903 42 1 0.000001355 0.000001083 0.000000454 43 1 0.000000140 -0.000000872 -0.000000581 44 1 -0.000001839 -0.000000992 -0.000000401 45 1 -0.000001738 -0.000000605 -0.000000085 46 1 0.000002707 -0.000000454 -0.000000743 47 1 0.000002726 -0.000001965 -0.000001701 48 1 0.000002601 -0.000000999 -0.000001073 ------------------------------------------------------------------- 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 0.000000182 RMS 0.000000034 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= 1.36D-11 DEPred=-6.75D-12 R=-2.02D+00 Trust test=-2.02D+00 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-1.89691886D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278073D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89459 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59041 D16 0.54157 0.00000 0.00000 0.00000 0.00000 0.54157 D17 1.48099 0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65841 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70724 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94594 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14163 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00000 -0.00000 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00000 -0.00000 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32951 -0.00000 0.00000 -0.00000 -0.00000 1.32950 D67 0.27574 -0.00000 0.00000 -0.00000 -0.00000 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00000 -0.00000 -2.86784 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28467 D75 -0.29983 -0.00000 0.00000 -0.00002 -0.00002 -0.29985 D76 2.84391 -0.00000 0.00000 -0.00002 -0.00002 2.84389 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 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 0.000013 0.000004 NO Predicted change in Energy=-4.508653D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995282 7.984996 6.707001 2 9 0 -2.013256 10.796953 2.824107 3 9 0 2.465006 9.474911 0.055339 4 8 0 1.049351 8.394186 4.508636 5 7 0 1.082627 11.161262 5.094713 6 7 0 2.109826 10.877155 5.921978 7 7 0 2.698287 12.493229 4.451690 8 7 0 -0.529508 7.361453 6.476906 9 7 0 3.814719 4.262527 11.911967 10 6 0 3.050877 11.702731 5.498306 11 6 0 1.451401 12.117210 4.223884 12 6 0 -0.144339 10.404385 5.144985 13 6 0 -0.083827 9.167762 4.205479 14 6 0 -1.387558 8.322383 4.373126 15 6 0 -1.376790 7.100104 3.447924 16 6 0 -1.519749 7.874608 5.800606 17 6 0 -2.201344 7.297039 8.062450 18 6 0 -0.888212 7.035641 7.764945 19 6 0 3.015736 4.734955 11.210631 20 6 0 0.111600 6.450096 8.664308 21 6 0 -0.089911 6.416694 10.052586 22 6 0 0.857141 5.851893 10.892021 23 6 0 2.034202 5.314798 10.349164 24 6 0 2.251416 5.349802 8.964341 25 6 0 1.294770 5.913919 8.134130 26 6 0 0.063575 9.644275 2.769433 27 6 0 1.204423 9.322827 2.034225 28 6 0 1.351659 9.799484 0.739532 29 6 0 0.395583 10.598719 0.128778 30 6 0 -0.747997 10.925730 0.851695 31 6 0 -0.893003 10.448033 2.145213 32 1 0 4.024822 11.739415 5.967471 33 1 0 0.788531 12.504026 3.463088 34 1 0 0.848974 7.941035 5.352921 35 1 0 -2.242247 8.957263 4.125855 36 1 0 -2.739488 7.104882 8.980151 37 1 0 -0.985585 6.851392 10.484967 38 1 0 0.697385 5.831410 11.965105 39 1 0 3.163166 4.933125 8.548626 40 1 0 1.454056 5.936107 7.061425 41 1 0 1.973107 8.705235 2.482056 42 1 0 0.544974 10.954413 -0.884949 43 1 0 -1.528244 11.547345 0.425290 44 1 0 -0.975346 11.056834 4.874950 45 1 0 -0.275455 10.079373 6.178278 46 1 0 -0.498774 6.482914 3.651684 47 1 0 -2.274100 6.495433 3.601927 48 1 0 -1.346554 7.413053 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893705 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621612 4.241520 4.796238 0.000000 5 N 5.414561 3.856535 5.490904 2.828657 0.000000 6 N 5.919710 5.157814 6.042342 3.047503 1.349156 7 N 7.604427 5.265455 5.337842 4.418640 2.190427 8 N 2.553779 5.229446 7.393940 2.726430 4.352928 9 N 9.344761 12.619557 13.021916 8.917801 10.076300 10 C 7.199898 5.798036 5.910357 3.991494 2.080886 11 C 6.558509 3.963118 5.038443 3.755481 1.344683 12 C 4.052309 3.005568 5.794575 2.422960 1.442510 13 C 4.016605 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900326 2.441730 3.831674 15 C 3.744881 3.802753 5.648782 2.947188 5.025300 16 C 1.735204 4.200381 7.172680 2.922229 4.251204 17 C 1.714895 6.302779 9.520072 4.939671 5.875725 18 C 2.541705 6.310711 8.753978 4.025337 5.294817 19 C 8.183995 11.505319 12.133055 7.885010 9.079581 20 C 3.979910 7.584071 9.423501 4.682785 5.989991 21 C 4.700392 8.668151 10.762213 5.995313 6.961772 22 C 6.075004 9.888581 11.538854 6.873704 7.864415 23 C 6.759513 10.151967 11.111029 6.675652 7.918074 24 C 6.290284 9.249938 9.820003 5.528702 7.079065 25 C 4.972987 7.936209 8.906008 4.399564 6.067756 26 C 5.254927 2.375896 3.627928 2.357818 2.957472 27 C 6.423561 3.626350 2.351210 2.647476 3.572290 28 C 7.602562 4.082040 1.346480 4.033906 4.571041 29 C 7.848728 3.620304 2.356024 4.946771 5.044700 30 C 6.926963 2.346885 3.614200 4.797123 4.627078 31 C 5.594286 1.355584 4.073177 3.684670 3.620961 32 H 7.995275 6.872216 6.520299 4.708734 3.122896 33 H 6.727692 3.342515 4.857865 4.248762 2.133473 34 H 4.075999 4.769018 5.747060 0.978935 3.239000 35 H 2.859139 2.265269 6.244621 3.361279 4.105007 36 H 2.450967 7.214963 10.599814 6.001005 6.794072 37 H 4.426846 8.678268 11.294537 6.499054 7.204673 38 H 6.776531 10.749979 12.579432 7.892442 8.703909 39 H 7.115615 9.692777 9.656664 5.724393 7.419423 40 H 4.911228 7.321539 7.913936 3.566885 5.595369 41 H 6.561539 4.514795 2.592937 2.248800 3.694726 42 H 8.887551 4.508484 2.599922 5.991654 6.007347 43 H 7.369018 2.559814 4.514188 5.767159 5.363694 44 H 4.107643 2.313170 6.129205 3.365008 2.072306 45 H 3.473243 3.845170 6.735420 2.717107 2.046700 46 H 4.221819 4.646447 5.538026 2.604615 5.144909 47 H 3.518577 4.379054 6.626817 3.933537 5.938517 48 H 4.646178 3.474807 4.927619 3.338423 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431048 6.391813 0.000000 9 N 9.085149 11.164524 7.616793 0.000000 10 C 1.321610 1.358164 5.711699 9.852672 0.000000 11 C 2.203357 1.322123 5.622929 11.242239 2.086688 12 C 2.430738 3.595059 3.343921 9.959348 3.466979 13 C 3.268104 4.342753 2.936114 9.932268 4.233656 14 C 4.599728 5.839199 2.466886 10.018994 5.691440 15 C 5.704695 6.833710 3.156093 10.326840 6.707643 16 C 4.712094 6.398676 1.304333 8.879887 5.969634 17 C 5.998753 8.002772 2.305024 7.760158 7.319207 18 C 5.209797 7.322970 1.376178 6.856057 6.514277 19 C 8.155804 10.294409 6.471120 1.163372 9.010094 20 C 5.577825 7.807468 2.454856 5.389419 6.800963 21 C 6.465019 8.721717 3.724419 4.831549 7.651680 22 C 7.178008 9.432657 4.867731 3.509080 8.254511 23 C 7.109536 9.314025 5.075016 2.592271 8.085180 24 C 6.310915 8.461220 4.238822 3.509214 7.280951 25 C 5.494692 7.669259 2.858275 4.832110 6.598623 26 C 3.955462 4.229448 4.394130 11.252565 4.539600 27 C 4.283726 4.257606 5.156638 11.401319 4.590555 28 C 5.347330 4.780145 6.511547 12.710148 5.399595 29 C 6.047920 5.251589 7.185710 13.808743 6.091081 30 C 5.820419 5.224355 6.662942 13.694753 6.051956 31 C 4.844077 4.732867 5.331291 12.482492 5.326509 32 H 2.100660 2.150703 6.337822 9.554320 1.081679 33 H 3.230893 2.150493 6.104620 12.184567 3.146808 34 H 3.245670 4.995462 1.870688 8.083820 4.361178 35 H 5.084544 6.084250 3.317759 10.924785 6.118691 36 H 6.862821 8.894416 3.349041 7.722186 8.172625 37 H 6.827093 9.044427 4.066044 5.637505 8.043339 38 H 7.998370 10.238889 5.828089 3.490270 9.046040 39 H 6.583334 8.611397 4.881049 3.490887 7.425943 40 H 5.112957 7.166217 2.511533 5.648129 6.184427 41 H 4.070503 4.330617 4.901802 10.585481 4.386837 42 H 6.984912 5.956881 8.262009 14.806541 6.898223 43 H 6.625579 5.913558 7.425714 14.613678 6.835788 44 H 3.262949 3.967110 4.052267 10.891599 4.125073 45 H 2.528183 4.201303 2.746054 9.134573 3.763262 46 H 5.591814 6.854567 2.958826 9.579593 6.576969 47 H 6.618227 7.837109 3.472621 10.541174 7.685544 48 H 6.028580 6.809862 4.157301 11.270441 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325133 1.554211 0.000000 14 C 4.741589 2.544817 1.562845 0.000000 15 C 5.811379 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953196 2.505703 1.501892 2.481009 17 C 7.163182 4.732703 4.781183 3.914677 4.691751 18 C 6.620818 4.331971 4.226437 3.661897 4.345058 19 C 10.283942 8.883725 8.850380 8.888764 9.227558 20 C 7.323156 5.299769 5.225424 4.916013 5.463376 21 C 8.297306 6.323701 6.461971 6.129585 6.763480 22 C 9.169045 7.399768 7.522649 7.323796 7.871662 23 C 9.172323 7.598251 7.554882 7.514456 7.902487 24 C 8.301191 6.773178 6.532759 6.569447 6.830688 25 C 7.334533 5.583038 5.284158 5.209677 5.523115 26 C 3.186989 2.502847 1.520204 2.534761 3.001301 27 C 3.558677 3.558898 2.529422 3.631763 3.688048 28 C 4.185990 4.691688 3.804271 4.784155 4.697497 29 C 4.493380 5.048923 4.347064 5.135736 5.137932 30 C 4.198647 4.366754 3.844404 4.425712 4.665961 31 C 3.550107 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596355 7.553061 33 H 1.080664 2.847370 3.527437 4.801006 5.821616 34 H 4.367846 2.664208 1.921353 2.471336 3.047983 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081402 5.685950 5.839992 4.953252 5.697588 37 H 8.536328 6.468915 6.753569 6.299206 7.052295 38 H 10.000316 8.254371 8.482531 8.257729 8.857435 39 H 8.558306 7.242862 6.880264 7.044924 7.164088 40 H 6.801300 5.117921 4.578766 4.582143 4.735606 41 H 3.866228 3.802878 2.723067 3.875150 3.838119 42 H 5.317320 6.094079 5.431388 6.189476 6.109228 43 H 4.861312 5.049463 4.694527 5.099566 5.379331 44 H 2.727157 1.090495 2.193534 2.810509 4.225313 45 H 3.309753 1.091109 2.181672 2.753608 4.188534 46 H 5.989648 4.211117 2.772594 2.166578 1.092407 47 H 6.772781 4.711350 3.507551 2.172200 1.092936 48 H 5.768927 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716914 3.032127 2.500736 3.716767 1.403224 22 C 5.971891 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942896 3.760036 2.451131 2.424764 25 C 4.148632 3.760449 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201495 6.704822 27 C 4.868683 7.214053 6.515480 10.418054 7.307862 28 C 6.128997 8.515351 7.874787 11.750001 8.692424 29 C 6.577151 8.977098 8.523773 12.808451 9.494578 30 C 5.864867 8.202110 7.933818 12.641160 9.044729 31 C 4.514114 6.830389 6.574635 11.406108 7.713062 32 H 6.760683 7.930245 7.035218 8.807465 7.110776 33 H 5.676589 7.563478 7.156862 11.195684 8.010056 34 H 2.411573 4.130463 3.107316 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824472 2.746863 2.727993 4.584371 2.163250 38 H 6.862316 5.077540 4.648186 2.673236 3.408985 39 H 6.175242 5.882383 4.631241 2.673440 3.409785 40 H 3.767089 4.026927 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235672 9.645632 6.838940 42 H 7.644929 10.048612 9.603721 13.823509 10.567167 43 H 6.510230 8.766093 8.639192 13.541787 9.826111 44 H 3.358537 5.079299 4.952741 9.799782 6.063227 45 H 2.559667 3.873053 3.486730 8.044832 4.416086 46 H 2.756277 4.797541 4.168463 8.517325 5.049755 47 H 2.702843 4.532564 4.420773 9.432605 5.596546 48 H 3.435154 5.726781 5.396694 10.188778 6.502491 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967757 8.999352 8.948746 7.848951 6.649163 27 C 8.626414 9.519902 9.267742 8.056527 6.988395 28 C 10.012710 10.904176 10.626538 9.394505 8.353498 29 C 10.779936 11.772544 11.621583 10.443296 9.318882 30 C 10.267466 11.363469 11.376515 10.290892 9.073313 31 C 8.911969 10.034647 10.110561 9.076334 7.823789 32 H 7.870867 8.303511 8.027297 7.276905 6.788519 33 H 9.013809 9.972192 10.032683 9.142578 8.093480 34 H 5.029113 5.919984 5.767524 4.660868 3.470311 35 H 6.798027 8.064151 8.383623 7.524476 6.151317 36 H 2.940064 4.261569 5.278893 5.290528 4.290616 37 H 1.085424 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173517 8.950667 8.566807 7.304546 6.340152 42 H 11.858484 12.838621 12.658134 11.460023 10.359178 43 H 11.003509 12.152394 12.248222 11.207621 9.956461 44 H 7.008766 8.164224 8.485008 7.726922 6.498096 45 H 5.334783 6.432242 6.740326 6.042853 4.862302 46 H 6.414288 7.393184 7.255115 6.088662 4.861366 47 H 6.810865 7.960169 8.092007 7.109730 5.797919 48 H 7.817831 8.910149 8.888494 7.764000 6.487885 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505319 5.409711 6.183888 6.968709 7.043653 33 H 3.030659 3.512070 3.879358 3.860341 3.416330 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762007 4.048220 5.009260 5.062525 4.102166 36 H 7.271774 8.289729 9.586771 10.019101 9.199821 37 H 8.272267 9.072990 10.446409 11.099583 10.462151 38 H 9.974971 10.538950 11.924227 12.763893 12.310528 39 H 8.074742 8.095898 9.377897 10.519140 10.509578 40 H 5.839960 6.066706 7.409622 8.421515 8.264751 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740052 3.978428 4.908927 4.961398 4.031806 45 H 3.453183 4.464927 5.683819 6.108720 5.414065 46 H 3.329986 3.685398 4.785851 5.490956 5.257438 47 H 4.009112 4.748891 5.679453 6.002244 5.433258 48 H 2.665061 3.207687 3.966853 4.283288 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361001 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989125 4.939231 0.000000 35 H 2.822374 7.099864 4.712155 3.477652 0.000000 36 H 7.829594 8.735618 8.487382 5.170398 5.219459 37 H 9.082724 8.330949 9.187303 5.557951 6.815585 38 H 10.966896 9.052512 10.808164 6.942224 8.936791 39 H 9.373921 7.330101 9.424443 4.961404 8.060588 40 H 7.073563 6.440804 7.518544 2.702748 5.604249 41 H 3.371261 5.056075 4.098349 3.176404 4.531535 42 H 3.392062 7.725363 4.622342 6.934255 6.071686 43 H 2.137792 7.847879 3.938388 6.552723 4.573020 44 H 2.798014 5.163448 2.683092 3.642087 2.564055 45 H 4.096692 4.614386 3.792527 2.553047 3.056115 46 H 4.259934 7.311401 6.160074 2.614717 3.063811 47 H 4.433113 8.530625 6.745530 3.861261 2.517165 48 H 3.079325 7.764582 5.621797 3.716569 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726921 2.462430 0.000000 39 H 6.304290 4.964000 4.308053 0.000000 40 H 4.757453 4.302352 4.962821 2.477660 0.000000 41 H 8.185043 8.731390 9.990723 7.242121 5.376625 42 H 11.087235 12.184104 13.834460 11.493615 9.442176 43 H 9.715361 11.115015 13.068767 11.478058 9.187948 44 H 5.965132 7.011286 8.965120 8.253664 6.074908 45 H 4.771745 5.428786 7.244238 6.627710 4.575786 46 H 5.813794 6.860503 8.424264 6.308065 3.967224 47 H 5.432615 7.011648 8.900191 7.514952 5.116651 48 H 6.732037 8.111480 9.907128 8.017530 5.634203 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958046 4.510629 0.000000 45 H 4.539421 7.164355 6.068055 1.773115 0.000000 46 H 3.523767 6.454824 6.092445 4.758596 4.400916 47 H 4.916920 6.925442 6.014078 4.910573 4.845286 48 H 3.563209 5.188126 4.585723 4.419877 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431346664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887260422 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000007 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3104. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2390 71. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3104. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2423 2166. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 A.U. after 3 cycles NFock= 3 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 -0.000000308 -0.000002994 -0.000001860 2 9 -0.000000564 -0.000001603 -0.000000989 3 9 0.000002111 0.000002582 0.000001288 4 8 0.000000611 0.000000851 0.000000378 5 7 -0.000002014 0.000000577 0.000000860 6 7 -0.000002375 0.000001515 0.000001170 7 7 -0.000002694 0.000002218 0.000001796 8 7 0.000000380 -0.000000924 -0.000000603 9 7 0.000000175 0.000002036 0.000001302 10 6 -0.000002728 0.000002285 0.000001981 11 6 -0.000002529 0.000001038 0.000001190 12 6 -0.000001332 -0.000000317 0.000000013 13 6 0.000000086 -0.000000159 -0.000000131 14 6 0.000000745 -0.000001283 -0.000000991 15 6 0.000002277 -0.000001196 -0.000001124 16 6 0.000000456 -0.000001695 -0.000001030 17 6 -0.000000331 -0.000002567 -0.000001560 18 6 0.000000078 -0.000001317 -0.000000946 19 6 0.000000036 0.000001524 0.000000823 20 6 0.000000030 -0.000000628 -0.000000444 21 6 -0.000000695 -0.000001031 -0.000000526 22 6 -0.000000635 -0.000000351 -0.000000097 23 6 0.000000168 0.000000717 0.000000496 24 6 0.000000809 0.000001139 0.000000632 25 6 0.000000778 0.000000452 0.000000140 26 6 0.000000540 0.000000139 0.000000030 27 6 0.000001157 0.000001215 0.000000600 28 6 0.000001448 0.000001563 0.000000708 29 6 0.000001106 0.000000799 0.000000344 30 6 0.000000434 -0.000000271 -0.000000227 31 6 0.000000189 -0.000000547 -0.000000455 32 1 -0.000002990 0.000003078 0.000002443 33 1 -0.000002322 0.000000691 0.000000784 34 1 0.000000578 0.000000445 0.000000192 35 1 0.000000344 -0.000002026 -0.000001316 36 1 -0.000000706 -0.000003115 -0.000001866 37 1 -0.000001293 -0.000001855 -0.000000950 38 1 -0.000001227 -0.000000623 -0.000000191 39 1 0.000001392 0.000001994 0.000001018 40 1 0.000001346 0.000000740 0.000000254 41 1 0.000001462 0.000001812 0.000000920 42 1 0.000001355 0.000001080 0.000000464 43 1 0.000000145 -0.000000874 -0.000000572 44 1 -0.000001844 -0.000001078 -0.000000315 45 1 -0.000001705 -0.000000621 -0.000000137 46 1 0.000002722 -0.000000454 -0.000000740 47 1 0.000002735 -0.000001961 -0.000001696 48 1 0.000002598 -0.000000998 -0.000001062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003115 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 0.000000037 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= 1.36D-11 DEPred=-4.51D-12 R=-3.03D+00 Trust test=-3.03D+00 RLast= 3.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-2.02058090D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278079D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 -0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89459 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 -0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 -0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 -0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00000 -0.00000 2.59040 D16 0.54157 -0.00000 0.00000 -0.00000 -0.00000 0.54157 D17 1.48100 0.00000 0.00000 -0.00000 -0.00000 1.48099 D18 -0.65841 0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70724 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94594 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06660 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00000 0.00000 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86784 0.00000 0.00000 0.00000 0.00000 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 -0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00002 0.00002 2.85479 D74 -0.28467 0.00000 0.00000 0.00002 0.00002 -0.28466 D75 -0.29985 0.00000 0.00000 0.00002 0.00002 -0.29983 D76 2.84389 0.00000 0.00000 0.00002 0.00002 2.84391 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.730232D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995286 7.984990 6.707000 2 9 0 -2.013256 10.796959 2.824107 3 9 0 2.465000 9.474906 0.055337 4 8 0 1.049348 8.394185 4.508634 5 7 0 1.082632 11.161256 5.094714 6 7 0 2.109830 10.877146 5.921980 7 7 0 2.698301 12.493212 4.451688 8 7 0 -0.529510 7.361455 6.476907 9 7 0 3.814724 4.262544 11.911971 10 6 0 3.050886 11.702715 5.498306 11 6 0 1.451412 12.117201 4.223883 12 6 0 -0.144336 10.404385 5.144986 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387561 8.322386 4.373127 15 6 0 -1.376798 7.100108 3.447923 16 6 0 -1.519751 7.874608 5.800607 17 6 0 -2.201348 7.297032 8.062448 18 6 0 -0.888214 7.035640 7.764944 19 6 0 3.015740 4.734968 11.210634 20 6 0 0.111599 6.450097 8.664308 21 6 0 -0.089923 6.416674 10.052584 22 6 0 0.857131 5.851877 10.892020 23 6 0 2.034205 5.314807 10.349166 24 6 0 2.251430 5.349831 8.964345 25 6 0 1.294782 5.913945 8.134134 26 6 0 0.063572 9.644276 2.769432 27 6 0 1.204418 9.322825 2.034224 28 6 0 1.351655 9.799482 0.739530 29 6 0 0.395580 10.598719 0.128777 30 6 0 -0.747998 10.925733 0.851695 31 6 0 -0.893005 10.448036 2.145214 32 1 0 4.024831 11.739394 5.967471 33 1 0 0.788545 12.504019 3.463086 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957268 4.125859 36 1 0 -2.739493 7.104873 8.980148 37 1 0 -0.985606 6.851352 10.484963 38 1 0 0.697366 5.831377 11.965102 39 1 0 3.163189 4.933174 8.548632 40 1 0 1.454076 5.936147 7.061430 41 1 0 1.973102 8.705230 2.482054 42 1 0 0.544971 10.954413 -0.884950 43 1 0 -1.528244 11.547350 0.425291 44 1 0 -0.975342 11.056836 4.874954 45 1 0 -0.275452 10.079372 6.178278 46 1 0 -0.498782 6.482917 3.651680 47 1 0 -2.274109 6.495438 3.601928 48 1 0 -1.346565 7.413058 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893711 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621614 4.241521 4.796236 0.000000 5 N 5.414568 3.856539 5.490905 2.828653 0.000000 6 N 5.919715 5.157818 6.042345 3.047501 1.349156 7 N 7.604434 5.265459 5.337838 4.418632 2.190427 8 N 2.553779 5.229448 7.393938 2.726430 4.352924 9 N 9.344761 12.619556 13.021914 8.917801 10.076287 10 C 7.199904 5.798040 5.910357 3.991488 2.080886 11 C 6.558518 3.963122 5.038439 3.755474 1.344683 12 C 4.052317 3.005570 5.794576 2.422959 1.442509 13 C 4.016608 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744876 3.802753 5.648780 2.947190 5.025300 16 C 1.735205 4.200385 7.172679 2.922230 4.251204 17 C 1.714895 6.302784 9.520072 4.939673 5.875730 18 C 2.541705 6.310714 8.753977 4.025339 5.294816 19 C 8.183996 11.505319 12.133053 7.885010 9.079569 20 C 3.979910 7.584073 9.423500 4.682786 5.989986 21 C 4.700392 8.668159 10.762219 5.995321 6.961783 22 C 6.075004 9.888588 11.538860 6.873710 7.864421 23 C 6.759514 10.151967 11.111027 6.675652 7.918063 24 C 6.290285 9.249933 9.819994 5.528694 7.079039 25 C 4.972989 7.936203 8.905999 4.399555 6.067731 26 C 5.254929 2.375896 3.627928 2.357817 2.957473 27 C 6.423562 3.626350 2.351210 2.647475 3.572291 28 C 7.602563 4.082040 1.346480 4.033905 4.571042 29 C 7.848731 3.620304 2.356024 4.946770 5.044702 30 C 6.926966 2.346885 3.614200 4.797122 4.627081 31 C 5.594290 1.355584 4.073177 3.684670 3.620963 32 H 7.995279 6.872220 6.520300 4.708729 3.122896 33 H 6.727702 3.342519 4.857859 4.248755 2.133473 34 H 4.076002 4.769019 5.747059 0.978935 3.238995 35 H 2.859139 2.265272 6.244622 3.361279 4.105008 36 H 2.450967 7.214968 10.599814 6.001007 6.794077 37 H 4.426845 8.678283 11.294549 6.499069 7.204698 38 H 6.776530 10.749989 12.579441 7.892452 8.703923 39 H 7.115617 9.692767 9.656648 5.724378 7.419385 40 H 4.911232 7.321529 7.913919 3.566864 5.595329 41 H 6.561539 4.514795 2.592937 2.248799 3.694725 42 H 8.887553 4.508484 2.599922 5.991653 6.007349 43 H 7.369022 2.559813 4.514188 5.767159 5.363698 44 H 4.107652 2.313174 6.129207 3.365007 2.072307 45 H 3.473251 3.845173 6.735420 2.717106 2.046700 46 H 4.221816 4.646447 5.538022 2.604616 5.144907 47 H 3.518569 4.379056 6.626816 3.933538 5.938516 48 H 4.646174 3.474806 4.927619 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431042 6.391807 0.000000 9 N 9.085132 11.164503 7.616794 0.000000 10 C 1.321610 1.358164 5.711693 9.852649 0.000000 11 C 2.203357 1.322124 5.622924 11.242223 2.086688 12 C 2.430738 3.595059 3.343919 9.959340 3.466979 13 C 3.268104 4.342750 2.936113 9.932266 4.233654 14 C 4.599727 5.839197 2.466887 10.018996 5.691438 15 C 5.704695 6.833706 3.156096 10.326847 6.707641 16 C 4.712093 6.398675 1.304333 8.879888 5.969632 17 C 5.998755 8.002776 2.305024 7.760159 7.319209 18 C 5.209794 7.322967 1.376178 6.856057 6.514273 19 C 8.155788 10.294390 6.471121 1.163372 9.010074 20 C 5.577818 7.807460 2.454857 5.389419 6.800954 21 C 6.465029 8.721728 3.724422 4.831549 7.651690 22 C 7.178013 9.432662 4.867733 3.509079 8.254515 23 C 7.109522 9.314009 5.075017 2.592271 8.085163 24 C 6.310882 8.461185 4.238821 3.509214 7.280913 25 C 5.494660 7.669226 2.858274 4.832110 6.598587 26 C 3.955464 4.229447 4.394130 11.252564 4.539600 27 C 4.283729 4.257602 5.156638 11.401318 4.590554 28 C 5.347333 4.780142 6.511547 12.710147 5.399596 29 C 6.047924 5.251590 7.185710 13.808741 6.091084 30 C 5.820423 5.224358 6.662943 13.694751 6.051959 31 C 4.844080 4.732869 5.331292 12.482491 5.326511 32 H 2.100660 2.150703 6.337814 9.554293 1.081679 33 H 3.230893 2.150493 6.104616 12.184553 3.146808 34 H 3.245664 4.995453 1.870688 8.083820 4.361169 35 H 5.084543 6.084251 3.317759 10.924785 6.118691 36 H 6.862825 8.894422 3.349041 7.722188 8.172629 37 H 6.827119 9.044455 4.066048 5.637504 8.043367 38 H 7.998384 10.238905 5.828092 3.490270 9.046055 39 H 6.583287 8.611344 4.881047 3.490887 7.425887 40 H 5.112907 7.166167 2.511530 5.648129 6.184373 41 H 4.070504 4.330610 4.901800 10.585480 4.386834 42 H 6.984916 5.956882 8.262009 14.806539 6.898227 43 H 6.625583 5.913562 7.425715 14.613676 6.835792 44 H 3.262949 3.967112 4.052266 10.891591 4.125074 45 H 2.528182 4.201303 2.746050 9.134564 3.763261 46 H 5.591812 6.854560 2.958830 9.579603 6.576965 47 H 6.618226 7.837107 3.472623 10.541182 7.685542 48 H 6.028582 6.809859 4.157304 11.270449 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325130 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811377 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953197 2.505704 1.501892 2.481009 17 C 7.163188 4.732708 4.781185 3.914677 4.691748 18 C 6.620817 4.331972 4.226438 3.661897 4.345059 19 C 10.283927 8.883719 8.850378 8.888765 9.227565 20 C 7.323151 5.299767 5.225424 4.916014 5.463379 21 C 8.297317 6.323710 6.461978 6.129587 6.763481 22 C 9.169051 7.399774 7.522655 7.323799 7.871664 23 C 9.172311 7.598245 7.554881 7.514457 7.902492 24 C 8.301162 6.773161 6.532751 6.569446 6.830696 25 C 7.334506 5.583021 5.284149 5.209677 5.523123 26 C 3.186987 2.502848 1.520204 2.534761 3.001301 27 C 3.558672 3.558898 2.529422 3.631763 3.688047 28 C 4.185987 4.691688 3.804271 4.784155 4.697495 29 C 4.493380 5.048924 4.347065 5.135737 5.137931 30 C 4.198649 4.366756 3.844404 4.425713 4.665961 31 C 3.550108 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596352 7.553058 33 H 1.080664 2.847370 3.527434 4.801006 5.821614 34 H 4.367838 2.664206 1.921353 2.471337 3.047986 35 H 4.861885 2.744815 2.170122 1.093028 2.158158 36 H 8.081409 5.685955 5.839994 4.953252 5.697584 37 H 8.536354 6.468936 6.753583 6.299211 7.052293 38 H 10.000331 8.254383 8.482540 8.257732 8.857436 39 H 8.558263 7.242836 6.880250 7.044922 7.164099 40 H 6.801257 5.117893 4.578749 4.582140 4.735618 41 H 3.866222 3.802878 2.723067 3.875149 3.838118 42 H 5.317320 6.094080 5.431388 6.189477 6.109227 43 H 4.861315 5.049465 4.694528 5.099568 5.379331 44 H 2.727160 1.090495 2.193534 2.810511 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989643 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768925 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217349 5.715419 10.201494 6.704823 27 C 4.868683 7.214054 6.515481 10.418053 7.307862 28 C 6.128997 8.515351 7.874787 11.750000 8.692423 29 C 6.577152 8.977100 8.523774 12.808450 9.494578 30 C 5.864869 8.202113 7.933820 12.641159 9.044730 31 C 4.514116 6.830392 6.574637 11.406107 7.713063 32 H 6.760680 7.930246 7.035213 8.807440 7.110765 33 H 5.676590 7.563484 7.156862 11.195671 8.010052 34 H 2.411574 4.130465 3.107318 7.020440 3.705660 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611673 2.942314 37 H 4.824475 2.746860 2.727994 4.584370 2.163250 38 H 6.862318 5.077538 4.648186 2.673236 3.408985 39 H 6.175241 5.882385 4.631241 2.673440 3.409786 40 H 3.767088 4.026930 2.681443 4.593204 2.153046 41 H 4.889044 7.109842 6.235671 9.645631 6.838939 42 H 7.644930 10.048614 9.603722 13.823507 10.567167 43 H 6.510232 8.766096 8.639195 13.541786 9.826112 44 H 3.358540 5.079305 4.952742 9.799775 6.063225 45 H 2.559667 3.873058 3.486730 8.044824 4.416083 46 H 2.756278 4.797540 4.168465 8.517334 5.049760 47 H 2.702842 4.532558 4.420772 9.432611 5.596548 48 H 3.435153 5.726779 5.396695 10.188785 6.502495 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967764 8.999358 8.948746 7.848944 6.649156 27 C 8.626421 9.519908 9.267741 8.056519 6.988386 28 C 10.012717 10.904182 10.626537 9.394496 8.353490 29 C 10.779943 11.772550 11.621582 10.443288 9.318874 30 C 10.267474 11.363475 11.376515 10.290886 9.073306 31 C 8.911977 10.034654 10.110561 9.076327 7.823782 32 H 7.870876 8.303515 8.027276 7.276862 6.788480 33 H 9.013820 9.972199 10.032673 9.142553 8.093457 34 H 5.029120 5.919990 5.767524 4.660861 3.470302 35 H 6.798029 8.064152 8.383623 7.524474 6.151315 36 H 2.940061 4.261567 5.278895 5.290532 4.290620 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413705 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173523 8.950673 8.566806 7.304538 6.340142 42 H 11.858492 12.838627 12.658133 11.460016 10.359171 43 H 11.003517 12.152401 12.248222 11.207614 9.956455 44 H 7.008775 8.164229 8.485003 7.726906 6.498080 45 H 5.334793 6.432248 6.740319 6.042835 4.862282 46 H 6.414290 7.393188 7.255123 6.088674 4.861377 47 H 6.810861 7.960167 8.092013 7.109742 5.797931 48 H 7.817833 8.910152 8.888500 7.764009 6.487893 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505319 5.409710 6.183890 6.968712 7.043657 33 H 3.030655 3.512064 3.879352 3.860338 3.416330 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062527 4.102169 36 H 7.271776 8.289729 9.586771 10.019103 9.199824 37 H 8.272280 9.073003 10.446422 11.099596 10.462165 38 H 9.974980 10.538959 11.924236 12.763903 12.310538 39 H 8.074729 8.095884 9.377882 10.519127 10.509566 40 H 5.839945 6.066689 7.409606 8.421500 8.264738 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978429 4.908929 4.961401 4.031809 45 H 3.453184 4.464927 5.683819 6.108722 5.414066 46 H 3.329984 3.685395 4.785847 5.490953 5.257436 47 H 4.009112 4.748891 5.679453 6.002244 5.433259 48 H 2.665062 3.207687 3.966853 4.283288 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361003 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989116 4.939225 0.000000 35 H 2.822376 7.099864 4.712157 3.477652 0.000000 36 H 7.829597 8.735622 8.487390 5.170401 5.219458 37 H 9.082739 8.330977 9.187329 5.557964 6.815588 38 H 10.966906 9.052528 10.808179 6.942234 8.936793 39 H 9.373910 7.330037 9.424405 4.961392 8.060585 40 H 7.073550 6.440745 7.518507 2.702727 5.604246 41 H 3.371261 5.056073 4.098341 3.176402 4.531535 42 H 3.392062 7.725367 4.622340 6.934254 6.071688 43 H 2.137792 7.847884 3.938391 6.552724 4.573022 44 H 2.798017 5.163449 2.683096 3.642086 2.564057 45 H 4.096693 4.614385 3.792528 2.553044 3.056115 46 H 4.259933 7.311396 6.160068 2.614721 3.063811 47 H 4.433114 8.530621 6.745529 3.861263 2.517166 48 H 3.079325 7.764581 5.621795 3.716572 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324836 0.000000 38 H 4.726917 2.462429 0.000000 39 H 6.304295 4.963999 4.308053 0.000000 40 H 4.757459 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731402 9.990733 7.242105 5.376606 42 H 11.087237 12.184117 13.834470 11.493601 9.442162 43 H 9.715364 11.115029 13.068777 11.478046 9.187936 44 H 5.965137 7.011306 8.965131 8.253641 6.074883 45 H 4.771752 5.428809 7.244250 6.627683 4.575755 46 H 5.813792 6.860503 8.424266 6.308080 3.967241 47 H 5.432609 7.011639 8.900186 7.514968 5.116670 48 H 6.732034 8.111480 9.907130 8.017540 5.634213 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510633 0.000000 45 H 4.539420 7.164356 6.068057 1.773115 0.000000 46 H 3.523764 6.454821 6.092443 4.758597 4.400916 47 H 4.916919 6.925442 6.014079 4.910574 4.845285 48 H 3.563210 5.188125 4.585722 4.419878 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432622365 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888536130 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000006 -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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1346 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2427 95. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000119 -0.000003051 -0.000001896 2 9 -0.000000499 -0.000001644 -0.000000887 3 9 0.000002086 0.000002598 0.000001297 4 8 0.000000617 0.000000648 0.000000335 5 7 -0.000002041 0.000000693 0.000000754 6 7 -0.000002220 0.000001415 0.000001344 7 7 -0.000002913 0.000002108 0.000001929 8 7 0.000000499 -0.000000849 -0.000000634 9 7 0.000000110 0.000002074 0.000001234 10 6 -0.000002725 0.000002363 0.000001838 11 6 -0.000002308 0.000001231 0.000001063 12 6 -0.000001516 -0.000000390 0.000000029 13 6 0.000000205 -0.000000204 -0.000000128 14 6 0.000000749 -0.000001360 -0.000000930 15 6 0.000002332 -0.000001142 -0.000001127 16 6 0.000000305 -0.000001552 -0.000001156 17 6 -0.000000423 -0.000002498 -0.000001502 18 6 -0.000000020 -0.000001404 -0.000000871 19 6 0.000000272 0.000001379 0.000001046 20 6 0.000000054 -0.000000682 -0.000000349 21 6 -0.000000699 -0.000000977 -0.000000539 22 6 -0.000000700 -0.000000296 -0.000000085 23 6 0.000000017 0.000000792 0.000000418 24 6 0.000000825 0.000001135 0.000000496 25 6 0.000000783 0.000000418 0.000000133 26 6 0.000000432 0.000000177 0.000000025 27 6 0.000001189 0.000001250 0.000000552 28 6 0.000001507 0.000001510 0.000000734 29 6 0.000001093 0.000000827 0.000000330 30 6 0.000000455 -0.000000264 -0.000000275 31 6 0.000000155 -0.000000613 -0.000000351 32 1 -0.000003051 0.000003076 0.000002455 33 1 -0.000002327 0.000000651 0.000000814 34 1 0.000000533 0.000000459 0.000000211 35 1 0.000000354 -0.000001994 -0.000001345 36 1 -0.000000665 -0.000003135 -0.000001862 37 1 -0.000001276 -0.000001819 -0.000000958 38 1 -0.000001206 -0.000000603 -0.000000171 39 1 0.000001397 0.000001942 0.000001017 40 1 0.000001329 0.000000713 0.000000221 41 1 0.000001451 0.000001827 0.000000907 42 1 0.000001355 0.000001083 0.000000456 43 1 0.000000139 -0.000000873 -0.000000579 44 1 -0.000001848 -0.000000992 -0.000000395 45 1 -0.000001735 -0.000000610 -0.000000083 46 1 0.000002713 -0.000000456 -0.000000742 47 1 0.000002732 -0.000001961 -0.000001701 48 1 0.000002602 -0.000000999 -0.000001072 ------------------------------------------------------------------- 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 0.000000176 RMS 0.000000041 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= -3.64D-12 DEPred=-4.73D-12 R= 7.69D-01 Trust test= 7.69D-01 RLast= 4.02D-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 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-3.35435334D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278073D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59041 D16 0.54157 0.00000 0.00000 0.00000 0.00000 0.54158 D17 1.48099 0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94594 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06660 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11688 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00608 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07742 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00003 -0.00003 2.85476 D74 -0.28466 -0.00000 0.00000 -0.00003 -0.00003 -0.28468 D75 -0.29983 -0.00000 0.00000 -0.00003 -0.00003 -0.29986 D76 2.84391 -0.00000 0.00000 -0.00003 -0.00003 2.84388 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 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=-9.968684D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995281 7.984997 6.707001 2 9 0 -2.013257 10.796950 2.824105 3 9 0 2.465010 9.474915 0.055342 4 8 0 1.049351 8.394187 4.508637 5 7 0 1.082624 11.161262 5.094713 6 7 0 2.109823 10.877157 5.921979 7 7 0 2.698282 12.493233 4.451694 8 7 0 -0.529508 7.361452 6.476905 9 7 0 3.814718 4.262523 11.911965 10 6 0 3.050873 11.702735 5.498308 11 6 0 1.451397 12.117213 4.223887 12 6 0 -0.144341 10.404385 5.144985 13 6 0 -0.083827 9.167761 4.205479 14 6 0 -1.387557 8.322382 4.373125 15 6 0 -1.376788 7.100102 3.447924 16 6 0 -1.519748 7.874607 5.800606 17 6 0 -2.201343 7.297041 8.062451 18 6 0 -0.888211 7.035642 7.764945 19 6 0 3.015735 4.734952 11.210629 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089905 6.416705 10.052586 22 6 0 0.857147 5.851903 10.892021 23 6 0 2.034202 5.314796 10.349162 24 6 0 2.251410 5.349789 8.964338 25 6 0 1.294765 5.913907 8.134128 26 6 0 0.063576 9.644275 2.769433 27 6 0 1.204425 9.322829 2.034227 28 6 0 1.351662 9.799486 0.739534 29 6 0 0.395585 10.598720 0.128778 30 6 0 -0.747996 10.925728 0.851695 31 6 0 -0.893003 10.448031 2.145213 32 1 0 4.024818 11.739420 5.967474 33 1 0 0.788526 12.504028 3.463090 34 1 0 0.848974 7.941035 5.352921 35 1 0 -2.242247 8.957261 4.125854 36 1 0 -2.739487 7.104884 8.980152 37 1 0 -0.985573 6.851413 10.484968 38 1 0 0.697396 5.831429 11.965106 39 1 0 3.163155 4.933102 8.548622 40 1 0 1.454045 5.936086 7.061421 41 1 0 1.973110 8.705238 2.482059 42 1 0 0.544977 10.954414 -0.884948 43 1 0 -1.528244 11.547342 0.425288 44 1 0 -0.975348 11.056833 4.874948 45 1 0 -0.275459 10.079374 6.178277 46 1 0 -0.498772 6.482913 3.651685 47 1 0 -2.274098 6.495431 3.601926 48 1 0 -1.346551 7.413051 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893704 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621611 4.241520 4.796238 0.000000 5 N 5.414558 3.856536 5.490903 2.828657 0.000000 6 N 5.919707 5.157814 6.042339 3.047503 1.349156 7 N 7.604424 5.265456 5.337843 4.418642 2.190427 8 N 2.553779 5.229447 7.393939 2.726430 4.352928 9 N 9.344760 12.619558 13.021914 8.917800 10.076302 10 C 7.199895 5.798037 5.910355 3.991495 2.080886 11 C 6.558506 3.963119 5.038443 3.755482 1.344683 12 C 4.052307 3.005568 5.794574 2.422961 1.442510 13 C 4.016604 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900327 2.441730 3.831674 15 C 3.744883 3.802752 5.648784 2.947188 5.025300 16 C 1.735204 4.200381 7.172680 2.922229 4.251204 17 C 1.714895 6.302778 9.520072 4.939670 5.875722 18 C 2.541705 6.310710 8.753977 4.025336 5.294816 19 C 8.183995 11.505320 12.133053 7.885009 9.079583 20 C 3.979910 7.584071 9.423500 4.682784 5.989991 21 C 4.700392 8.668147 10.762208 5.995308 6.961764 22 C 6.075005 9.888579 11.538849 6.873699 7.864408 23 C 6.759512 10.151967 11.111027 6.675651 7.918075 24 C 6.290283 9.249942 9.820005 5.528705 7.079074 25 C 4.972986 7.936212 8.906011 4.399568 6.067766 26 C 5.254926 2.375896 3.627928 2.357818 2.957472 27 C 6.423561 3.626350 2.351210 2.647476 3.572289 28 C 7.602562 4.082040 1.346480 4.033906 4.571039 29 C 7.848728 3.620304 2.356024 4.946771 5.044699 30 C 6.926962 2.346885 3.614200 4.797123 4.627078 31 C 5.594285 1.355584 4.073177 3.684670 3.620961 32 H 7.995272 6.872217 6.520297 4.708735 3.122896 33 H 6.727689 3.342516 4.857867 4.248764 2.133473 34 H 4.075998 4.769018 5.747060 0.978935 3.239001 35 H 2.859139 2.265269 6.244622 3.361279 4.105007 36 H 2.450968 7.214962 10.599814 6.001003 6.794069 37 H 4.426846 8.678262 11.294529 6.499046 7.204657 38 H 6.776532 10.749975 12.579425 7.892435 8.703897 39 H 7.115614 9.692783 9.656669 5.724399 7.419439 40 H 4.911227 7.321545 7.913943 3.566895 5.595387 41 H 6.561539 4.514795 2.592937 2.248800 3.694724 42 H 8.887551 4.508484 2.599922 5.991654 6.007346 43 H 7.369017 2.559814 4.514188 5.767159 5.363694 44 H 4.107641 2.313170 6.129203 3.365008 2.072306 45 H 3.473240 3.845170 6.735419 2.717108 2.046701 46 H 4.221821 4.646447 5.538029 2.604615 5.144910 47 H 3.518580 4.379053 6.626819 3.933537 5.938517 48 H 4.646180 3.474806 4.927620 3.338423 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431049 6.391814 0.000000 9 N 9.085151 11.164527 7.616793 0.000000 10 C 1.321610 1.358164 5.711700 9.852675 0.000000 11 C 2.203357 1.322123 5.622930 11.242241 2.086688 12 C 2.430738 3.595059 3.343921 9.959349 3.466979 13 C 3.268104 4.342754 2.936114 9.932268 4.233656 14 C 4.599728 5.839200 2.466886 10.018994 5.691440 15 C 5.704695 6.833711 3.156092 10.326838 6.707644 16 C 4.712094 6.398676 1.304333 8.879887 5.969634 17 C 5.998750 8.002769 2.305024 7.760158 7.319204 18 C 5.209795 7.322969 1.376178 6.856057 6.514276 19 C 8.155807 10.294412 6.471120 1.163372 9.010097 20 C 5.577825 7.807468 2.454856 5.389419 6.800963 21 C 6.465010 8.721708 3.724418 4.831549 7.651670 22 C 7.178000 9.432649 4.867730 3.509080 8.254502 23 C 7.109538 9.314027 5.075016 2.592271 8.085182 24 C 6.310927 8.461233 4.238823 3.509214 7.280964 25 C 5.494704 7.669271 2.858276 4.832110 6.598636 26 C 3.955461 4.229450 4.394130 11.252565 4.539600 27 C 4.283725 4.257607 5.156638 11.401318 4.590554 28 C 5.347328 4.780145 6.511547 12.710147 5.399594 29 C 6.047918 5.251589 7.185709 13.808742 6.091080 30 C 5.820418 5.224356 6.662942 13.694752 6.051955 31 C 4.844077 4.732868 5.331291 12.482492 5.326509 32 H 2.100660 2.150703 6.337823 9.554323 1.081679 33 H 3.230893 2.150493 6.104620 12.184569 3.146808 34 H 3.245671 4.995464 1.870687 8.083820 4.361179 35 H 5.084544 6.084251 3.317759 10.924785 6.118692 36 H 6.862818 8.894412 3.349041 7.722185 8.172621 37 H 6.827075 9.044409 4.066042 5.637505 8.043320 38 H 7.998357 10.238875 5.828088 3.490270 9.046025 39 H 6.583353 8.611417 4.881050 3.490887 7.425964 40 H 5.112978 7.166239 2.511535 5.648130 6.184450 41 H 4.070501 4.330618 4.901801 10.585479 4.386836 42 H 6.984910 5.956881 8.262009 14.806539 6.898222 43 H 6.625578 5.913558 7.425714 14.613678 6.835788 44 H 3.262949 3.967109 4.052268 10.891601 4.125073 45 H 2.528184 4.201303 2.746055 9.134576 3.763262 46 H 5.591813 6.854569 2.958825 9.579590 6.576970 47 H 6.618227 7.837111 3.472621 10.541172 7.685545 48 H 6.028580 6.809863 4.157300 11.270439 6.879825 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325134 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953195 2.505703 1.501892 2.481009 17 C 7.163179 4.732700 4.781182 3.914677 4.691752 18 C 6.620817 4.331970 4.226436 3.661897 4.345058 19 C 10.283944 8.883727 8.850379 8.888763 9.227556 20 C 7.323156 5.299769 5.225424 4.916013 5.463375 21 C 8.297297 6.323694 6.461966 6.129583 6.763481 22 C 9.169038 7.399763 7.522645 7.323795 7.871661 23 C 9.172325 7.598252 7.554881 7.514455 7.902485 24 C 8.301201 6.773185 6.532763 6.569447 6.830684 25 C 7.334543 5.583045 5.284162 5.209678 5.523112 26 C 3.186990 2.502847 1.520204 2.534761 3.001301 27 C 3.558677 3.558897 2.529422 3.631764 3.688050 28 C 4.185991 4.691687 3.804271 4.784156 4.697498 29 C 4.493381 5.048922 4.347064 5.135737 5.137933 30 C 4.198647 4.366754 3.844404 4.425712 4.665962 31 C 3.550108 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596355 7.553062 33 H 1.080664 2.847369 3.527438 4.801007 5.821618 34 H 4.367848 2.664209 1.921353 2.471336 3.047983 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081399 5.685947 5.839991 4.953253 5.697589 37 H 8.536311 6.468903 6.753562 6.299203 7.052297 38 H 10.000304 8.254363 8.482525 8.257727 8.857436 39 H 8.558323 7.242873 6.880270 7.044925 7.164083 40 H 6.801319 5.117935 4.578775 4.582144 4.735600 41 H 3.866229 3.802878 2.723067 3.875151 3.838120 42 H 5.317320 6.094078 5.431388 6.189477 6.109229 43 H 4.861312 5.049463 4.694528 5.099566 5.379331 44 H 2.727156 1.090495 2.193534 2.810509 4.225313 45 H 3.309752 1.091109 2.181672 2.753608 4.188534 46 H 5.989650 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590448 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032128 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451131 2.424764 25 C 4.148633 3.760448 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201495 6.704822 27 C 4.868683 7.214053 6.515480 10.418053 7.307861 28 C 6.128997 8.515350 7.874787 11.750000 8.692423 29 C 6.577151 8.977098 8.523772 12.808450 9.494577 30 C 5.864867 8.202109 7.933817 12.641160 9.044729 31 C 4.514114 6.830388 6.574634 11.406108 7.713062 32 H 6.760683 7.930242 7.035217 8.807468 7.110776 33 H 5.676588 7.563475 7.156860 11.195686 8.010056 34 H 2.411572 4.130462 3.107315 7.020439 3.705658 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942312 37 H 4.824471 2.746865 2.727993 4.584371 2.163249 38 H 6.862315 5.077541 4.648186 2.673236 3.408985 39 H 6.175243 5.882381 4.631241 2.673440 3.409785 40 H 3.767090 4.026924 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645630 6.838939 42 H 7.644929 10.048612 9.603721 13.823508 10.567166 43 H 6.510230 8.766092 8.639192 13.541787 9.826111 44 H 3.358537 5.079298 4.952741 9.799785 6.063228 45 H 2.559666 3.873050 3.486730 8.044835 4.416087 46 H 2.756277 4.797542 4.168462 8.517322 5.049754 47 H 2.702844 4.532566 4.420773 9.432603 5.596546 48 H 3.435154 5.726783 5.396694 10.188776 6.502491 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967753 8.999349 8.948746 7.848954 6.649167 27 C 8.626409 9.519898 9.267741 8.056530 6.988398 28 C 10.012705 10.904171 10.626536 9.394507 8.353501 29 C 10.779931 11.772540 11.621582 10.443299 9.318885 30 C 10.267462 11.363465 11.376515 10.290895 9.073316 31 C 8.911965 10.034644 10.110560 9.076337 7.823792 32 H 7.870856 8.303502 8.027300 7.276919 6.788533 33 H 9.013801 9.972186 10.032685 9.142587 8.093489 34 H 5.029108 5.919980 5.767523 4.660871 3.470315 35 H 6.798026 8.064150 8.383623 7.524477 6.151318 36 H 2.940066 4.261570 5.278892 5.290526 4.290614 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159207 1.085231 2.150504 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173512 8.950662 8.566805 7.304549 6.340155 42 H 11.858480 12.838617 12.658133 11.460026 10.359181 43 H 11.003505 12.152391 12.248222 11.207624 9.956464 44 H 7.008761 8.164220 8.485010 7.726929 6.498103 45 H 5.334777 6.432238 6.740328 6.042862 4.862311 46 H 6.414288 7.393183 7.255112 6.088658 4.861361 47 H 6.810868 7.960171 8.092005 7.109725 5.797914 48 H 7.817831 8.910148 8.888492 7.763997 6.487883 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505319 5.409710 6.183887 6.968708 7.043652 33 H 3.030661 3.512072 3.879359 3.860342 3.416331 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062525 4.102167 36 H 7.271774 8.289728 9.586770 10.019101 9.199821 37 H 8.272259 9.072983 10.446401 11.099575 10.462143 38 H 9.974965 10.538943 11.924220 12.763887 12.310523 39 H 8.074748 8.095904 9.377902 10.519146 10.509584 40 H 5.839968 6.066714 7.409629 8.421522 8.264757 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978426 4.908926 4.961397 4.031805 45 H 3.453183 4.464927 5.683818 6.108720 5.414064 46 H 3.329987 3.685400 4.785853 5.490957 5.257439 47 H 4.009112 4.748893 5.679455 6.002245 5.433258 48 H 2.665061 3.207688 3.966854 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.361001 0.000000 33 H 2.965041 4.162949 0.000000 34 H 4.428195 4.989126 4.939233 0.000000 35 H 2.822374 7.099865 4.712155 3.477652 0.000000 36 H 7.829593 8.735614 8.487379 5.170397 5.219459 37 H 9.082717 8.330929 9.187288 5.557944 6.815582 38 H 10.966891 9.052496 10.808153 6.942219 8.936790 39 H 9.373927 7.330126 9.424458 4.961410 8.060589 40 H 7.073570 6.440828 7.518561 2.702758 5.604251 41 H 3.371261 5.056074 4.098350 3.176403 4.531536 42 H 3.392062 7.725362 4.622344 6.934255 6.071687 43 H 2.137792 7.847879 3.938390 6.552723 4.573020 44 H 2.798013 5.163448 2.683090 3.642088 2.564055 45 H 4.096692 4.614387 3.792526 2.553048 3.056115 46 H 4.259934 7.311402 6.160076 2.614717 3.063811 47 H 4.433112 8.530626 6.745531 3.861261 2.517165 48 H 3.079325 7.764582 5.621799 3.716568 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324851 0.000000 38 H 4.726923 2.462430 0.000000 39 H 6.304287 4.964000 4.308053 0.000000 40 H 4.757449 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731382 9.990716 7.242127 5.376633 42 H 11.087235 12.184096 13.834454 11.493620 9.442182 43 H 9.715361 11.115008 13.068762 11.478063 9.187954 44 H 5.965130 7.011275 8.965113 8.253675 6.074920 45 H 4.771742 5.428773 7.244230 6.627722 4.575801 46 H 5.813795 6.860504 8.424264 6.308059 3.967217 47 H 5.432618 7.011654 8.900195 7.514945 5.116642 48 H 6.732039 8.111480 9.907128 8.017526 5.634198 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958044 4.510628 0.000000 45 H 4.539421 7.164354 6.068055 1.773115 0.000000 46 H 3.523769 6.454826 6.092445 4.758596 4.400917 47 H 4.916922 6.925443 6.014078 4.910572 4.845286 48 H 3.563210 5.188127 4.585723 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431357279 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887271028 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000012 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 52. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2254 856. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 52. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2412 609. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000300 -0.000002984 -0.000001836 2 9 -0.000000542 -0.000001608 -0.000000999 3 9 0.000002141 0.000002574 0.000001273 4 8 0.000000630 0.000000852 0.000000419 5 7 -0.000002074 0.000000669 0.000000839 6 7 -0.000002297 0.000001441 0.000001257 7 7 -0.000002751 0.000002169 0.000001796 8 7 0.000000382 -0.000000909 -0.000000671 9 7 0.000000175 0.000002035 0.000001304 10 6 -0.000002747 0.000002339 0.000001948 11 6 -0.000002473 0.000001049 0.000001138 12 6 -0.000001337 -0.000000332 -0.000000012 13 6 0.000000027 -0.000000187 -0.000000144 14 6 0.000000783 -0.000001243 -0.000000987 15 6 0.000002254 -0.000001204 -0.000001130 16 6 0.000000440 -0.000001721 -0.000001050 17 6 -0.000000309 -0.000002570 -0.000001597 18 6 0.000000059 -0.000001344 -0.000000819 19 6 0.000000038 0.000001524 0.000000826 20 6 0.000000022 -0.000000605 -0.000000486 21 6 -0.000000675 -0.000001053 -0.000000528 22 6 -0.000000654 -0.000000337 -0.000000102 23 6 0.000000165 0.000000719 0.000000481 24 6 0.000000809 0.000001135 0.000000648 25 6 0.000000766 0.000000471 0.000000153 26 6 0.000000570 0.000000129 -0.000000006 27 6 0.000001147 0.000001207 0.000000618 28 6 0.000001409 0.000001573 0.000000731 29 6 0.000001139 0.000000793 0.000000320 30 6 0.000000414 -0.000000268 -0.000000200 31 6 0.000000160 -0.000000543 -0.000000445 32 1 -0.000002997 0.000003066 0.000002449 33 1 -0.000002311 0.000000694 0.000000808 34 1 0.000000580 0.000000453 0.000000166 35 1 0.000000354 -0.000002026 -0.000001314 36 1 -0.000000719 -0.000003105 -0.000001868 37 1 -0.000001290 -0.000001861 -0.000000942 38 1 -0.000001222 -0.000000623 -0.000000194 39 1 0.000001393 0.000001992 0.000001018 40 1 0.000001355 0.000000731 0.000000252 41 1 0.000001457 0.000001818 0.000000915 42 1 0.000001355 0.000001083 0.000000460 43 1 0.000000141 -0.000000872 -0.000000573 44 1 -0.000001851 -0.000001077 -0.000000291 45 1 -0.000001690 -0.000000632 -0.000000137 46 1 0.000002731 -0.000000453 -0.000000738 47 1 0.000002742 -0.000001958 -0.000001695 48 1 0.000002599 -0.000000999 -0.000001058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003105 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 0.000000167 RMS 0.000000035 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= 1.05D-11 DEPred=-9.97D-12 R=-1.05D+00 Trust test=-1.05D+00 RLast= 6.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-2.21503659D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278082D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 -0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00000 -0.00000 2.59040 D16 0.54158 -0.00000 0.00000 -0.00000 -0.00000 0.54157 D17 1.48100 0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94594 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11688 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00608 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98310 D59 3.07742 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00000 0.00000 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32950 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00000 0.00000 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85476 0.00000 0.00000 0.00002 0.00002 2.85478 D74 -0.28468 0.00000 0.00000 0.00002 0.00002 -0.28466 D75 -0.29986 0.00000 0.00000 0.00002 0.00002 -0.29983 D76 2.84388 0.00000 0.00000 0.00002 0.00002 2.84390 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13309 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.878551D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995284 7.984992 6.707000 2 9 0 -2.013257 10.796957 2.824106 3 9 0 2.465004 9.474909 0.055339 4 8 0 1.049349 8.394185 4.508634 5 7 0 1.082630 11.161257 5.094714 6 7 0 2.109828 10.877148 5.921979 7 7 0 2.698295 12.493217 4.451689 8 7 0 -0.529510 7.361454 6.476906 9 7 0 3.814723 4.262539 11.911969 10 6 0 3.050883 11.702720 5.498306 11 6 0 1.451408 12.117203 4.223884 12 6 0 -0.144338 10.404385 5.144986 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387561 8.322385 4.373126 15 6 0 -1.376796 7.100107 3.447923 16 6 0 -1.519751 7.874608 5.800606 17 6 0 -2.201347 7.297035 8.062449 18 6 0 -0.888213 7.035640 7.764944 19 6 0 3.015739 4.734965 11.210633 20 6 0 0.111599 6.450096 8.664308 21 6 0 -0.089918 6.416682 10.052584 22 6 0 0.857135 5.851884 10.892020 23 6 0 2.034204 5.314804 10.349165 24 6 0 2.251425 5.349821 8.964343 25 6 0 1.294777 5.913935 8.134132 26 6 0 0.063573 9.644276 2.769433 27 6 0 1.204420 9.322827 2.034225 28 6 0 1.351657 9.799483 0.739532 29 6 0 0.395582 10.598720 0.128777 30 6 0 -0.747997 10.925732 0.851695 31 6 0 -0.893004 10.448035 2.145213 32 1 0 4.024828 11.739399 5.967470 33 1 0 0.788539 12.504021 3.463088 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957266 4.125858 36 1 0 -2.739491 7.104877 8.980149 37 1 0 -0.985598 6.851368 10.484965 38 1 0 0.697374 5.831391 11.965103 39 1 0 3.163180 4.933156 8.548629 40 1 0 1.454068 5.936132 7.061427 41 1 0 1.973104 8.705232 2.482056 42 1 0 0.544974 10.954414 -0.884949 43 1 0 -1.528243 11.547348 0.425290 44 1 0 -0.975344 11.056835 4.874954 45 1 0 -0.275453 10.079371 6.178278 46 1 0 -0.498780 6.482916 3.651681 47 1 0 -2.274106 6.495436 3.601928 48 1 0 -1.346562 7.413056 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893709 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621613 4.241521 4.796236 0.000000 5 N 5.414565 3.856538 5.490904 2.828654 0.000000 6 N 5.919713 5.157817 6.042341 3.047501 1.349156 7 N 7.604431 5.265458 5.337837 4.418634 2.190427 8 N 2.553779 5.229449 7.393939 2.726430 4.352925 9 N 9.344761 12.619557 13.021913 8.917801 10.076290 10 C 7.199901 5.798039 5.910354 3.991489 2.080886 11 C 6.558514 3.963121 5.038439 3.755476 1.344683 12 C 4.052314 3.005571 5.794575 2.422959 1.442509 13 C 4.016607 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744878 3.802753 5.648782 2.947189 5.025300 16 C 1.735205 4.200384 7.172679 2.922229 4.251204 17 C 1.714895 6.302782 9.520072 4.939672 5.875727 18 C 2.541705 6.310714 8.753977 4.025338 5.294816 19 C 8.183996 11.505320 12.133052 7.885009 9.079572 20 C 3.979910 7.584073 9.423500 4.682786 5.989987 21 C 4.700392 8.668156 10.762216 5.995317 6.961778 22 C 6.075004 9.888586 11.538856 6.873707 7.864417 23 C 6.759513 10.151967 11.111027 6.675652 7.918066 24 C 6.290285 9.249936 9.819996 5.528697 7.079047 25 C 4.972988 7.936206 8.906002 4.399558 6.067740 26 C 5.254928 2.375896 3.627928 2.357817 2.957472 27 C 6.423562 3.626350 2.351210 2.647475 3.572289 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848730 3.620304 2.356024 4.946770 5.044701 30 C 6.926966 2.346885 3.614200 4.797122 4.627080 31 C 5.594289 1.355584 4.073177 3.684670 3.620962 32 H 7.995277 6.872220 6.520296 4.708730 3.122896 33 H 6.727697 3.342518 4.857860 4.248757 2.133473 34 H 4.076001 4.769019 5.747059 0.978935 3.238997 35 H 2.859139 2.265272 6.244623 3.361279 4.105007 36 H 2.450967 7.214966 10.599814 6.001006 6.794074 37 H 4.426845 8.678278 11.294543 6.499063 7.204688 38 H 6.776531 10.749986 12.579436 7.892448 8.703916 39 H 7.115616 9.692772 9.656653 5.724384 7.419398 40 H 4.911230 7.321533 7.913925 3.566872 5.595343 41 H 6.561539 4.514795 2.592937 2.248799 3.694724 42 H 8.887553 4.508484 2.599922 5.991653 6.007348 43 H 7.369021 2.559813 4.514188 5.767159 5.363697 44 H 4.107648 2.313174 6.129206 3.365007 2.072307 45 H 3.473248 3.845174 6.735419 2.717106 2.046700 46 H 4.221818 4.646447 5.538024 2.604615 5.144908 47 H 3.518573 4.379055 6.626818 3.933538 5.938516 48 H 4.646176 3.474806 4.927620 3.338425 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431044 6.391809 0.000000 9 N 9.085136 11.164509 7.616794 0.000000 10 C 1.321610 1.358164 5.711695 9.852656 0.000000 11 C 2.203357 1.322124 5.622926 11.242227 2.086688 12 C 2.430738 3.595059 3.343919 9.959342 3.466979 13 C 3.268104 4.342751 2.936114 9.932266 4.233654 14 C 4.599727 5.839198 2.466887 10.018995 5.691438 15 C 5.704694 6.833707 3.156095 10.326845 6.707641 16 C 4.712093 6.398675 1.304333 8.879888 5.969633 17 C 5.998754 8.002774 2.305024 7.760159 7.319208 18 C 5.209794 7.322967 1.376178 6.856057 6.514274 19 C 8.155792 10.294395 6.471121 1.163372 9.010079 20 C 5.577820 7.807462 2.454856 5.389419 6.800957 21 C 6.465024 8.721723 3.724421 4.831549 7.651685 22 C 7.178010 9.432658 4.867732 3.509080 8.254512 23 C 7.109526 9.314014 5.075016 2.592271 8.085168 24 C 6.310893 8.461197 4.238822 3.509214 7.280926 25 C 5.494671 7.669238 2.858274 4.832110 6.598600 26 C 3.955462 4.229446 4.394130 11.252564 4.539599 27 C 4.283726 4.257602 5.156638 11.401317 4.590553 28 C 5.347331 4.780141 6.511547 12.710146 5.399593 29 C 6.047921 5.251588 7.185710 13.808741 6.091081 30 C 5.820421 5.224356 6.662943 13.694751 6.051957 31 C 4.844079 4.732867 5.331292 12.482491 5.326510 32 H 2.100660 2.150703 6.337817 9.554300 1.081679 33 H 3.230893 2.150493 6.104617 12.184557 3.146808 34 H 3.245666 4.995456 1.870688 8.083820 4.361172 35 H 5.084544 6.084251 3.317759 10.924785 6.118691 36 H 6.862823 8.894419 3.349041 7.722187 8.172627 37 H 6.827108 9.044443 4.066047 5.637504 8.043355 38 H 7.998377 10.238897 5.828091 3.490270 9.046047 39 H 6.583303 8.611363 4.881048 3.490887 7.425906 40 H 5.112925 7.166185 2.511531 5.648129 6.184392 41 H 4.070502 4.330611 4.901800 10.585479 4.386833 42 H 6.984913 5.956880 8.262009 14.806539 6.898223 43 H 6.625581 5.913560 7.425715 14.613677 6.835790 44 H 3.262949 3.967112 4.052266 10.891592 4.125074 45 H 2.528182 4.201303 2.746052 9.134566 3.763261 46 H 5.591812 6.854562 2.958829 9.579600 6.576966 47 H 6.618226 7.837107 3.472622 10.541180 7.685542 48 H 6.028581 6.809860 4.157303 11.270447 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325131 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811378 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953197 2.505704 1.501892 2.481009 17 C 7.163185 4.732705 4.781184 3.914677 4.691750 18 C 6.620817 4.331971 4.226437 3.661897 4.345059 19 C 10.283931 8.883720 8.850378 8.888764 9.227563 20 C 7.323152 5.299767 5.225424 4.916013 5.463378 21 C 8.297311 6.323706 6.461975 6.129586 6.763481 22 C 9.169047 7.399771 7.522652 7.323798 7.871663 23 C 9.172314 7.598246 7.554881 7.514456 7.902491 24 C 8.301172 6.773166 6.532754 6.569447 6.830693 25 C 7.334515 5.583026 5.284152 5.209677 5.523120 26 C 3.186987 2.502848 1.520204 2.534762 3.001301 27 C 3.558673 3.558898 2.529422 3.631763 3.688048 28 C 4.185987 4.691688 3.804271 4.784155 4.697497 29 C 4.493380 5.048924 4.347065 5.135737 5.137932 30 C 4.198648 4.366756 3.844404 4.425713 4.665962 31 C 3.550107 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596353 7.553058 33 H 1.080664 2.847370 3.527435 4.801006 5.821615 34 H 4.367841 2.664206 1.921353 2.471337 3.047985 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081405 5.685952 5.839993 4.953252 5.697586 37 H 8.536343 6.468927 6.753578 6.299209 7.052294 38 H 10.000324 8.254377 8.482536 8.257731 8.857436 39 H 8.558278 7.242845 6.880255 7.044923 7.164095 40 H 6.801272 5.117903 4.578756 4.582141 4.735614 41 H 3.866223 3.802877 2.723067 3.875150 3.838119 42 H 5.317319 6.094080 5.431388 6.189477 6.109228 43 H 4.861314 5.049465 4.694528 5.099568 5.379332 44 H 2.727159 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188534 46 H 5.989644 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760450 2.481929 3.717060 1.403020 26 C 3.850539 6.217349 5.715419 10.201494 6.704822 27 C 4.868683 7.214053 6.515480 10.418053 7.307861 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977099 8.523774 12.808449 9.494578 30 C 5.864869 8.202112 7.933819 12.641159 9.044730 31 C 4.514116 6.830391 6.574636 11.406107 7.713063 32 H 6.760681 7.930245 7.035214 8.807447 7.110768 33 H 5.676589 7.563481 7.156861 11.195674 8.010053 34 H 2.411574 4.130464 3.107317 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611673 2.942314 37 H 4.824474 2.746861 2.727994 4.584371 2.163250 38 H 6.862317 5.077539 4.648187 2.673236 3.408985 39 H 6.175242 5.882384 4.631241 2.673440 3.409786 40 H 3.767088 4.026929 2.681443 4.593204 2.153046 41 H 4.889044 7.109842 6.235671 9.645630 6.838939 42 H 7.644930 10.048614 9.603722 13.823507 10.567167 43 H 6.510232 8.766095 8.639194 13.541786 9.826112 44 H 3.358539 5.079301 4.952741 9.799776 6.063224 45 H 2.559667 3.873055 3.486730 8.044826 4.416083 46 H 2.756278 4.797541 4.168465 8.517331 5.049759 47 H 2.702842 4.532561 4.420772 9.432609 5.596547 48 H 3.435154 5.726780 5.396695 10.188783 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967761 8.999356 8.948746 7.848946 6.649158 27 C 8.626417 9.519905 9.267740 8.056521 6.988389 28 C 10.012714 10.904179 10.626536 9.394499 8.353493 29 C 10.779940 11.772547 11.621582 10.443291 9.318877 30 C 10.267471 11.363472 11.376514 10.290888 9.073308 31 C 8.911974 10.034651 10.110560 9.076330 7.823785 32 H 7.870871 8.303512 8.027282 7.276876 6.788493 33 H 9.013815 9.972195 10.032676 9.142562 8.093465 34 H 5.029117 5.919988 5.767524 4.660863 3.470305 35 H 6.798028 8.064152 8.383623 7.524475 6.151316 36 H 2.940063 4.261568 5.278895 5.290531 4.290619 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173520 8.950669 8.566805 7.304540 6.340145 42 H 11.858488 12.838624 12.658133 11.460018 10.359173 43 H 11.003514 12.152398 12.248222 11.207617 9.956457 44 H 7.008770 8.164226 8.485003 7.726911 6.498085 45 H 5.334788 6.432244 6.740320 6.042840 4.862288 46 H 6.414290 7.393187 7.255121 6.088670 4.861374 47 H 6.810863 7.960168 8.092011 7.109737 5.797926 48 H 7.817833 8.910151 8.888498 7.764006 6.487891 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409708 6.183887 6.968709 7.043654 33 H 3.030656 3.512066 3.879354 3.860338 3.416330 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062527 4.102169 36 H 7.271775 8.289729 9.586771 10.019102 9.199823 37 H 8.272275 9.072998 10.446416 11.099591 10.462159 38 H 9.974976 10.538955 11.924232 12.763899 12.310534 39 H 8.074734 8.095889 9.377887 10.519131 10.509570 40 H 5.839951 6.066695 7.409611 8.421506 8.264743 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978429 4.908929 4.961401 4.031809 45 H 3.453184 4.464926 5.683818 6.108721 5.414066 46 H 3.329985 3.685396 4.785849 5.490954 5.257437 47 H 4.009112 4.748892 5.679454 6.002245 5.433260 48 H 2.665062 3.207688 3.966854 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989118 4.939227 0.000000 35 H 2.822376 7.099864 4.712156 3.477652 0.000000 36 H 7.829596 8.735620 8.487386 5.170400 5.219458 37 H 9.082733 8.330965 9.187318 5.557959 6.815587 38 H 10.966902 9.052520 10.808172 6.942230 8.936792 39 H 9.373914 7.330059 9.424418 4.961396 8.060586 40 H 7.073555 6.440766 7.518521 2.702735 5.604247 41 H 3.371261 5.056071 4.098343 3.176402 4.531535 42 H 3.392062 7.725363 4.622341 6.934254 6.071689 43 H 2.137792 7.847882 3.938390 6.552724 4.573022 44 H 2.798017 5.163449 2.683095 3.642086 2.564056 45 H 4.096694 4.614386 3.792528 2.553044 3.056115 46 H 4.259933 7.311397 6.160070 2.614719 3.063811 47 H 4.433114 8.530622 6.745529 3.861263 2.517166 48 H 3.079325 7.764581 5.621796 3.716571 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324840 0.000000 38 H 4.726919 2.462429 0.000000 39 H 6.304293 4.963999 4.308053 0.000000 40 H 4.757457 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731396 9.990728 7.242110 5.376613 42 H 11.087237 12.184112 13.834466 11.493605 9.442167 43 H 9.715364 11.115024 13.068773 11.478050 9.187941 44 H 5.965134 7.011297 8.965125 8.253649 6.074892 45 H 4.771748 5.428799 7.244244 6.627692 4.575766 46 H 5.813793 6.860504 8.424266 6.308075 3.967235 47 H 5.432612 7.011643 8.900189 7.514962 5.116663 48 H 6.732035 8.111480 9.907130 8.017537 5.634210 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958048 4.510633 0.000000 45 H 4.539420 7.164355 6.068057 1.773115 0.000000 46 H 3.523765 6.454822 6.092444 4.758597 4.400916 47 H 4.916920 6.925443 6.014080 4.910574 4.845285 48 H 3.563210 5.188126 4.585723 4.419878 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432696971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888610701 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000009 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2390 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1277 220. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000102 -0.000003049 -0.000001899 2 9 -0.000000476 -0.000001649 -0.000000899 3 9 0.000002096 0.000002593 0.000001291 4 8 0.000000638 0.000000640 0.000000342 5 7 -0.000002093 0.000000779 0.000000689 6 7 -0.000002148 0.000001390 0.000001418 7 7 -0.000002989 0.000002094 0.000001903 8 7 0.000000514 -0.000000836 -0.000000674 9 7 0.000000161 0.000002043 0.000001278 10 6 -0.000002725 0.000002350 0.000001839 11 6 -0.000002252 0.000001240 0.000001046 12 6 -0.000001545 -0.000000415 0.000000010 13 6 0.000000183 -0.000000198 -0.000000130 14 6 0.000000762 -0.000001361 -0.000000916 15 6 0.000002330 -0.000001152 -0.000001128 16 6 0.000000270 -0.000001551 -0.000001159 17 6 -0.000000406 -0.000002493 -0.000001529 18 6 -0.000000047 -0.000001421 -0.000000803 19 6 0.000000050 0.000001510 0.000000853 20 6 0.000000052 -0.000000670 -0.000000386 21 6 -0.000000668 -0.000001004 -0.000000484 22 6 -0.000000586 -0.000000345 -0.000000128 23 6 0.000000081 0.000000757 0.000000483 24 6 0.000000811 0.000001126 0.000000630 25 6 0.000000828 0.000000400 0.000000151 26 6 0.000000446 0.000000170 0.000000013 27 6 0.000001192 0.000001245 0.000000559 28 6 0.000001485 0.000001518 0.000000741 29 6 0.000001104 0.000000823 0.000000323 30 6 0.000000457 -0.000000266 -0.000000271 31 6 0.000000114 -0.000000597 -0.000000333 32 1 -0.000003045 0.000003074 0.000002461 33 1 -0.000002314 0.000000646 0.000000839 34 1 0.000000533 0.000000461 0.000000208 35 1 0.000000356 -0.000001991 -0.000001344 36 1 -0.000000673 -0.000003135 -0.000001858 37 1 -0.000001294 -0.000001818 -0.000000958 38 1 -0.000001220 -0.000000600 -0.000000205 39 1 0.000001374 0.000001962 0.000001009 40 1 0.000001330 0.000000718 0.000000209 41 1 0.000001450 0.000001828 0.000000906 42 1 0.000001354 0.000001083 0.000000459 43 1 0.000000139 -0.000000873 -0.000000579 44 1 -0.000001843 -0.000000988 -0.000000387 45 1 -0.000001730 -0.000000623 -0.000000075 46 1 0.000002711 -0.000000454 -0.000000742 47 1 0.000002733 -0.000001961 -0.000001701 48 1 0.000002602 -0.000000999 -0.000001072 ------------------------------------------------------------------- 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 0.000000165 RMS 0.000000039 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= -1.91D-11 DEPred=-5.88D-12 R= 3.25D+00 Trust test= 3.25D+00 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-2.40820921D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278074D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 -0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59041 D16 0.54157 0.00000 0.00000 0.00000 0.00000 0.54158 D17 1.48099 -0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94595 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98310 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32950 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85478 -0.00000 0.00000 -0.00002 -0.00002 2.85476 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28468 D75 -0.29983 -0.00000 0.00000 -0.00002 -0.00002 -0.29986 D76 2.84390 -0.00000 0.00000 -0.00002 -0.00002 2.84388 D77 3.13309 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 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 0.000016 0.000004 NO Predicted change in Energy=-6.166493D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995280 7.984999 6.707002 2 9 0 -2.013257 10.796949 2.824105 3 9 0 2.465011 9.474916 0.055343 4 8 0 1.049352 8.394187 4.508637 5 7 0 1.082623 11.161263 5.094712 6 7 0 2.109824 10.877158 5.921977 7 7 0 2.698280 12.493236 4.451691 8 7 0 -0.529508 7.361451 6.476906 9 7 0 3.814717 4.262521 11.911965 10 6 0 3.050873 11.702737 5.498306 11 6 0 1.451395 12.117214 4.223886 12 6 0 -0.144341 10.404385 5.144985 13 6 0 -0.083827 9.167761 4.205480 14 6 0 -1.387557 8.322382 4.373125 15 6 0 -1.376787 7.100102 3.447924 16 6 0 -1.519748 7.874607 5.800606 17 6 0 -2.201343 7.297043 8.062452 18 6 0 -0.888211 7.035642 7.764945 19 6 0 3.015734 4.734950 11.210629 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089905 6.416705 10.052587 22 6 0 0.857147 5.851903 10.892021 23 6 0 2.034201 5.314794 10.349162 24 6 0 2.251410 5.349787 8.964338 25 6 0 1.294764 5.913906 8.134128 26 6 0 0.063576 9.644275 2.769433 27 6 0 1.204425 9.322829 2.034227 28 6 0 1.351663 9.799487 0.739534 29 6 0 0.395586 10.598720 0.128779 30 6 0 -0.747995 10.925728 0.851695 31 6 0 -0.893003 10.448031 2.145213 32 1 0 4.024818 11.739423 5.967470 33 1 0 0.788523 12.504029 3.463090 34 1 0 0.848974 7.941035 5.352922 35 1 0 -2.242247 8.957260 4.125854 36 1 0 -2.739486 7.104886 8.980153 37 1 0 -0.985572 6.851414 10.484968 38 1 0 0.697397 5.831429 11.965106 39 1 0 3.163153 4.933100 8.548621 40 1 0 1.454044 5.936085 7.061421 41 1 0 1.973110 8.705238 2.482059 42 1 0 0.544978 10.954414 -0.884948 43 1 0 -1.528243 11.547342 0.425289 44 1 0 -0.975349 11.056832 4.874949 45 1 0 -0.275457 10.079374 6.178278 46 1 0 -0.498771 6.482913 3.651686 47 1 0 -2.274097 6.495431 3.601926 48 1 0 -1.346550 7.413050 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893703 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621611 4.241520 4.796238 0.000000 5 N 5.414557 3.856535 5.490902 2.828658 0.000000 6 N 5.919707 5.157814 6.042337 3.047503 1.349156 7 N 7.604423 5.265454 5.337841 4.418643 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352930 9 N 9.344760 12.619558 13.021914 8.917800 10.076305 10 C 7.199895 5.798035 5.910352 3.991496 2.080886 11 C 6.558505 3.963117 5.038443 3.755484 1.344683 12 C 4.052305 3.005568 5.794574 2.422961 1.442510 13 C 4.016603 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900327 2.441730 3.831674 15 C 3.744883 3.802752 5.648784 2.947188 5.025300 16 C 1.735204 4.200381 7.172680 2.922229 4.251204 17 C 1.714895 6.302777 9.520072 4.939670 5.875722 18 C 2.541704 6.310710 8.753977 4.025336 5.294817 19 C 8.183995 11.505320 12.133053 7.885009 9.079585 20 C 3.979910 7.584071 9.423500 4.682784 5.989992 21 C 4.700393 8.668147 10.762208 5.995308 6.961765 22 C 6.075005 9.888579 11.538849 6.873699 7.864410 23 C 6.759512 10.151967 11.111027 6.675651 7.918077 24 C 6.290283 9.249942 9.820005 5.528705 7.079077 25 C 4.972986 7.936212 8.906011 4.399569 6.067768 26 C 5.254926 2.375896 3.627928 2.357818 2.957471 27 C 6.423561 3.626350 2.351210 2.647476 3.572288 28 C 7.602562 4.082040 1.346480 4.033906 4.571039 29 C 7.848728 3.620304 2.356024 4.946771 5.044698 30 C 6.926962 2.346885 3.614200 4.797123 4.627077 31 C 5.594284 1.355584 4.073177 3.684670 3.620959 32 H 7.995272 6.872216 6.520294 4.708736 3.122896 33 H 6.727687 3.342513 4.857868 4.248765 2.133473 34 H 4.075998 4.769018 5.747060 0.978935 3.239002 35 H 2.859139 2.265269 6.244622 3.361279 4.105007 36 H 2.450968 7.214961 10.599814 6.001003 6.794068 37 H 4.426847 8.678262 11.294528 6.499046 7.204658 38 H 6.776532 10.749975 12.579424 7.892435 8.703899 39 H 7.115613 9.692783 9.656670 5.724400 7.419442 40 H 4.911227 7.321546 7.913944 3.566896 5.595390 41 H 6.561539 4.514795 2.592937 2.248800 3.694724 42 H 8.887551 4.508484 2.599922 5.991654 6.007344 43 H 7.369017 2.559814 4.514188 5.767159 5.363693 44 H 4.107639 2.313170 6.129204 3.365008 2.072306 45 H 3.473239 3.845171 6.735419 2.717107 2.046701 46 H 4.221821 4.646447 5.538029 2.604615 5.144910 47 H 3.518581 4.379053 6.626819 3.933537 5.938517 48 H 4.646181 3.474806 4.927621 3.338423 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431051 6.391816 0.000000 9 N 9.085155 11.164532 7.616793 0.000000 10 C 1.321610 1.358164 5.711703 9.852680 0.000000 11 C 2.203357 1.322123 5.622931 11.242245 2.086688 12 C 2.430739 3.595059 3.343922 9.959350 3.466979 13 C 3.268104 4.342754 2.936114 9.932268 4.233656 14 C 4.599728 5.839200 2.466886 10.018993 5.691441 15 C 5.704695 6.833711 3.156092 10.326837 6.707644 16 C 4.712095 6.398677 1.304333 8.879887 5.969635 17 C 5.998751 8.002769 2.305024 7.760158 7.319205 18 C 5.209797 7.322970 1.376178 6.856056 6.514278 19 C 8.155810 10.294417 6.471120 1.163372 9.010102 20 C 5.577828 7.807471 2.454856 5.389418 6.800967 21 C 6.465012 8.721710 3.724418 4.831549 7.651673 22 C 7.178003 9.432652 4.867730 3.509080 8.254506 23 C 7.109541 9.314032 5.075015 2.592271 8.085187 24 C 6.310930 8.461237 4.238823 3.509214 7.280969 25 C 5.494707 7.669275 2.858276 4.832110 6.598640 26 C 3.955460 4.229448 4.394130 11.252565 4.539599 27 C 4.283723 4.257606 5.156638 11.401317 4.590552 28 C 5.347326 4.780143 6.511547 12.710146 5.399591 29 C 6.047916 5.251587 7.185710 13.808742 6.091077 30 C 5.820417 5.224353 6.662942 13.694752 6.051953 31 C 4.844075 4.732866 5.331291 12.482492 5.326507 32 H 2.100660 2.150703 6.337826 9.554330 1.081679 33 H 3.230893 2.150493 6.104621 12.184572 3.146808 34 H 3.245672 4.995466 1.870687 8.083820 4.361181 35 H 5.084544 6.084250 3.317759 10.924785 6.118692 36 H 6.862819 8.894412 3.349041 7.722185 8.172622 37 H 6.827077 9.044410 4.066042 5.637505 8.043322 38 H 7.998359 10.238877 5.828088 3.490270 9.046028 39 H 6.583358 8.611423 4.881050 3.490886 7.425970 40 H 5.112982 7.166243 2.511535 5.648129 6.184454 41 H 4.070499 4.330618 4.901802 10.585479 4.386835 42 H 6.984908 5.956878 8.262009 14.806539 6.898219 43 H 6.625576 5.913555 7.425714 14.613678 6.835785 44 H 3.262950 3.967109 4.052268 10.891601 4.125073 45 H 2.528184 4.201303 2.746056 9.134575 3.763262 46 H 5.591814 6.854569 2.958824 9.579589 6.576971 47 H 6.618228 7.837110 3.472620 10.541171 7.685545 48 H 6.028579 6.809862 4.157300 11.270438 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325134 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811380 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953195 2.505703 1.501892 2.481009 17 C 7.163179 4.732699 4.781181 3.914677 4.691753 18 C 6.620818 4.331970 4.226436 3.661897 4.345058 19 C 10.283947 8.883727 8.850379 8.888763 9.227555 20 C 7.323158 5.299769 5.225424 4.916013 5.463375 21 C 8.297299 6.323694 6.461966 6.129583 6.763480 22 C 9.169040 7.399763 7.522645 7.323795 7.871661 23 C 9.172328 7.598252 7.554881 7.514455 7.902484 24 C 8.301204 6.773186 6.532763 6.569447 6.830684 25 C 7.334546 5.583046 5.284162 5.209678 5.523111 26 C 3.186990 2.502847 1.520204 2.534761 3.001301 27 C 3.558677 3.558897 2.529422 3.631764 3.688050 28 C 4.185990 4.691687 3.804271 4.784156 4.697498 29 C 4.493379 5.048922 4.347064 5.135737 5.137933 30 C 4.198645 4.366754 3.844404 4.425712 4.665962 31 C 3.550106 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596355 7.553062 33 H 1.080664 2.847369 3.527438 4.801007 5.821617 34 H 4.367849 2.664209 1.921353 2.471336 3.047983 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081398 5.685946 5.839990 4.953253 5.697590 37 H 8.536312 6.468902 6.753561 6.299204 7.052297 38 H 10.000306 8.254363 8.482525 8.257727 8.857435 39 H 8.558327 7.242874 6.880270 7.044925 7.164082 40 H 6.801322 5.117936 4.578775 4.582144 4.735599 41 H 3.866230 3.802877 2.723067 3.875151 3.838120 42 H 5.317318 6.094078 5.431388 6.189477 6.109229 43 H 4.861310 5.049463 4.694528 5.099566 5.379332 44 H 2.727156 1.090495 2.193534 2.810509 4.225312 45 H 3.309753 1.091109 2.181672 2.753609 4.188534 46 H 5.989650 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726344 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032129 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451130 2.424764 25 C 4.148633 3.760448 2.481928 3.717060 1.403020 26 C 3.850539 6.217346 5.715418 10.201495 6.704822 27 C 4.868683 7.214053 6.515480 10.418053 7.307861 28 C 6.128997 8.515350 7.874787 11.750000 8.692423 29 C 6.577152 8.977097 8.523772 12.808450 9.494577 30 C 5.864867 8.202109 7.933817 12.641160 9.044729 31 C 4.514114 6.830388 6.574634 11.406108 7.713062 32 H 6.760684 7.930243 7.035220 8.807474 7.110780 33 H 5.676588 7.563474 7.156861 11.195688 8.010057 34 H 2.411572 4.130462 3.107315 7.020439 3.705658 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824471 2.746866 2.727993 4.584371 2.163250 38 H 6.862315 5.077542 4.648186 2.673236 3.408984 39 H 6.175243 5.882381 4.631240 2.673440 3.409785 40 H 3.767089 4.026924 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645630 6.838939 42 H 7.644929 10.048612 9.603721 13.823508 10.567166 43 H 6.510230 8.766092 8.639192 13.541787 9.826111 44 H 3.358536 5.079296 4.952740 9.799784 6.063227 45 H 2.559666 3.873049 3.486729 8.044835 4.416087 46 H 2.756277 4.797542 4.168462 8.517321 5.049754 47 H 2.702844 4.532567 4.420773 9.432602 5.596545 48 H 3.435154 5.726783 5.396694 10.188775 6.502490 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967753 8.999348 8.948746 7.848954 6.649167 27 C 8.626409 9.519897 9.267741 8.056530 6.988398 28 C 10.012705 10.904171 10.626536 9.394507 8.353502 29 C 10.779931 11.772540 11.621582 10.443299 9.318885 30 C 10.267462 11.363465 11.376515 10.290896 9.073316 31 C 8.911965 10.034644 10.110560 9.076337 7.823792 32 H 7.870860 8.303507 8.027305 7.276925 6.788538 33 H 9.013802 9.972187 10.032687 9.142590 8.093492 34 H 5.029108 5.919980 5.767523 4.660871 3.470316 35 H 6.798026 8.064150 8.383623 7.524476 6.151318 36 H 2.940067 4.261570 5.278893 5.290526 4.290614 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173512 8.950662 8.566805 7.304549 6.340155 42 H 11.858480 12.838617 12.658133 11.460026 10.359181 43 H 11.003505 12.152391 12.248222 11.207624 9.956464 44 H 7.008760 8.164220 8.485010 7.726929 6.498103 45 H 5.334776 6.432238 6.740328 6.042862 4.862311 46 H 6.414288 7.393182 7.255111 6.088657 4.861361 47 H 6.810868 7.960170 8.092004 7.109724 5.797913 48 H 7.817831 8.910147 8.888491 7.763996 6.487882 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505317 5.409708 6.183884 6.968705 7.043649 33 H 3.030661 3.512073 3.879360 3.860341 3.416329 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062525 4.102167 36 H 7.271773 8.289728 9.586770 10.019100 9.199821 37 H 8.272259 9.072982 10.446401 11.099575 10.462143 38 H 9.974965 10.538943 11.924220 12.763887 12.310522 39 H 8.074749 8.095905 9.377903 10.519146 10.509584 40 H 5.839969 6.066715 7.409629 8.421522 8.264758 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961398 4.031805 45 H 3.453183 4.464926 5.683818 6.108720 5.414064 46 H 3.329987 3.685400 4.785853 5.490958 5.257439 47 H 4.009112 4.748893 5.679455 6.002245 5.433259 48 H 2.665062 3.207688 3.966854 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.360999 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989128 4.939235 0.000000 35 H 2.822374 7.099865 4.712154 3.477652 0.000000 36 H 7.829593 8.735616 8.487377 5.170397 5.219459 37 H 9.082717 8.330932 9.187288 5.557944 6.815582 38 H 10.966891 9.052500 10.808154 6.942219 8.936790 39 H 9.373927 7.330132 9.424462 4.961411 8.060589 40 H 7.073570 6.440833 7.518564 2.702759 5.604251 41 H 3.371261 5.056073 4.098352 3.176403 4.531536 42 H 3.392062 7.725358 4.622343 6.934255 6.071687 43 H 2.137792 7.847876 3.938387 6.552723 4.573020 44 H 2.798014 5.163448 2.683090 3.642088 2.564054 45 H 4.096692 4.614387 3.792526 2.553048 3.056116 46 H 4.259934 7.311402 6.160076 2.614716 3.063811 47 H 4.433113 8.530626 6.745530 3.861261 2.517165 48 H 3.079326 7.764581 5.621799 3.716568 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324851 0.000000 38 H 4.726923 2.462430 0.000000 39 H 6.304287 4.964000 4.308053 0.000000 40 H 4.757449 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731382 9.990716 7.242127 5.376634 42 H 11.087235 12.184096 13.834454 11.493620 9.442183 43 H 9.715360 11.115008 13.068762 11.478064 9.187954 44 H 5.965128 7.011274 8.965112 8.253676 6.074920 45 H 4.771741 5.428773 7.244230 6.627723 4.575801 46 H 5.813795 6.860504 8.424263 6.308058 3.967216 47 H 5.432619 7.011654 8.900194 7.514943 5.116641 48 H 6.732039 8.111480 9.907127 8.017525 5.634198 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958045 4.510629 0.000000 45 H 4.539421 7.164354 6.068055 1.773115 0.000000 46 H 3.523769 6.454826 6.092446 4.758596 4.400916 47 H 4.916922 6.925443 6.014078 4.910572 4.845286 48 H 3.563210 5.188127 4.585724 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431457152 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887370873 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000008 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1516. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2835 2428. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1516. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2835 2428. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000318 -0.000002982 -0.000001854 2 9 -0.000000527 -0.000001611 -0.000001002 3 9 0.000002133 0.000002574 0.000001274 4 8 0.000000629 0.000000844 0.000000406 5 7 -0.000002065 0.000000694 0.000000804 6 7 -0.000002288 0.000001470 0.000001253 7 7 -0.000002778 0.000002205 0.000001756 8 7 0.000000379 -0.000000922 -0.000000610 9 7 0.000000143 0.000002054 0.000001275 10 6 -0.000002745 0.000002270 0.000001998 11 6 -0.000002481 0.000001030 0.000001160 12 6 -0.000001355 -0.000000335 -0.000000015 13 6 0.000000051 -0.000000153 -0.000000146 14 6 0.000000774 -0.000001262 -0.000000992 15 6 0.000002270 -0.000001205 -0.000001129 16 6 0.000000438 -0.000001713 -0.000001031 17 6 -0.000000270 -0.000002579 -0.000001594 18 6 0.000000078 -0.000001344 -0.000000857 19 6 0.000000236 0.000001406 0.000000998 20 6 0.000000015 -0.000000605 -0.000000486 21 6 -0.000000687 -0.000001042 -0.000000575 22 6 -0.000000772 -0.000000284 -0.000000061 23 6 0.000000100 0.000000759 0.000000440 24 6 0.000000814 0.000001153 0.000000494 25 6 0.000000726 0.000000489 0.000000152 26 6 0.000000564 0.000000128 -0.000000007 27 6 0.000001142 0.000001209 0.000000620 28 6 0.000001421 0.000001566 0.000000730 29 6 0.000001130 0.000000795 0.000000322 30 6 0.000000421 -0.000000270 -0.000000206 31 6 0.000000148 -0.000000545 -0.000000423 32 1 -0.000002984 0.000003072 0.000002449 33 1 -0.000002304 0.000000690 0.000000811 34 1 0.000000575 0.000000451 0.000000176 35 1 0.000000349 -0.000002021 -0.000001318 36 1 -0.000000719 -0.000003108 -0.000001868 37 1 -0.000001288 -0.000001877 -0.000000944 38 1 -0.000001219 -0.000000642 -0.000000172 39 1 0.000001425 0.000001992 0.000001024 40 1 0.000001362 0.000000740 0.000000268 41 1 0.000001455 0.000001817 0.000000913 42 1 0.000001355 0.000001083 0.000000460 43 1 0.000000142 -0.000000870 -0.000000574 44 1 -0.000001843 -0.000001080 -0.000000296 45 1 -0.000001691 -0.000000633 -0.000000133 46 1 0.000002723 -0.000000450 -0.000000739 47 1 0.000002737 -0.000001960 -0.000001694 48 1 0.000002598 -0.000000998 -0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003108 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 0.000000197 RMS 0.000000045 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= 3.37D-11 DEPred=-6.17D-12 R=-5.46D+00 Trust test=-5.46D+00 RLast= 4.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-4.28797756D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278082D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 -0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 -0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00001 0.00001 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00001 -0.00001 2.59040 D16 0.54158 -0.00000 0.00000 -0.00001 -0.00001 0.54157 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85476 0.00000 0.00000 0.00003 0.00003 2.85479 D74 -0.28468 0.00000 0.00000 0.00003 0.00003 -0.28465 D75 -0.29986 0.00000 0.00000 0.00003 0.00003 -0.29982 D76 2.84388 0.00000 0.00000 0.00003 0.00003 2.84391 D77 3.13309 -0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02811 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.330233D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995286 7.984990 6.707000 2 9 0 -2.013255 10.796960 2.824109 3 9 0 2.464999 9.474904 0.055335 4 8 0 1.049349 8.394185 4.508633 5 7 0 1.082633 11.161256 5.094713 6 7 0 2.109832 10.877146 5.921978 7 7 0 2.698301 12.493212 4.451685 8 7 0 -0.529510 7.361455 6.476907 9 7 0 3.814724 4.262544 11.911972 10 6 0 3.050888 11.702715 5.498303 11 6 0 1.451412 12.117200 4.223882 12 6 0 -0.144335 10.404385 5.144987 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387561 8.322387 4.373127 15 6 0 -1.376798 7.100109 3.447924 16 6 0 -1.519751 7.874609 5.800607 17 6 0 -2.201348 7.297032 8.062448 18 6 0 -0.888214 7.035640 7.764945 19 6 0 3.015740 4.734968 11.210635 20 6 0 0.111599 6.450097 8.664309 21 6 0 -0.089926 6.416669 10.052584 22 6 0 0.857128 5.851872 10.892020 23 6 0 2.034204 5.314807 10.349167 24 6 0 2.251432 5.349836 8.964346 25 6 0 1.294784 5.913949 8.134135 26 6 0 0.063572 9.644276 2.769432 27 6 0 1.204418 9.322824 2.034223 28 6 0 1.351654 9.799481 0.739530 29 6 0 0.395580 10.598719 0.128777 30 6 0 -0.747998 10.925734 0.851696 31 6 0 -0.893004 10.448037 2.145214 32 1 0 4.024833 11.739394 5.967466 33 1 0 0.788544 12.504018 3.463085 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957269 4.125859 36 1 0 -2.739494 7.104873 8.980148 37 1 0 -0.985611 6.851343 10.484963 38 1 0 0.697361 5.831369 11.965102 39 1 0 3.163193 4.933183 8.548634 40 1 0 1.454080 5.936156 7.061431 41 1 0 1.973101 8.705229 2.482053 42 1 0 0.544971 10.954413 -0.884950 43 1 0 -1.528244 11.547351 0.425292 44 1 0 -0.975341 11.056836 4.874956 45 1 0 -0.275449 10.079371 6.178279 46 1 0 -0.498783 6.482917 3.651680 47 1 0 -2.274109 6.495439 3.601929 48 1 0 -1.346566 7.413058 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893711 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621615 4.241520 4.796236 0.000000 5 N 5.414569 3.856537 5.490905 2.828654 0.000000 6 N 5.919717 5.157817 6.042344 3.047501 1.349157 7 N 7.604435 5.265457 5.337837 4.418632 2.190427 8 N 2.553779 5.229448 7.393939 2.726431 4.352925 9 N 9.344762 12.619556 13.021916 8.917802 10.076288 10 C 7.199905 5.798038 5.910355 3.991488 2.080886 11 C 6.558518 3.963120 5.038439 3.755474 1.344683 12 C 4.052317 3.005570 5.794576 2.422959 1.442510 13 C 4.016608 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900325 2.441730 3.831674 15 C 3.744876 3.802754 5.648780 2.947190 5.025300 16 C 1.735205 4.200384 7.172679 2.922230 4.251205 17 C 1.714895 6.302783 9.520072 4.939673 5.875731 18 C 2.541705 6.310714 8.753978 4.025339 5.294817 19 C 8.183996 11.505319 12.133055 7.885010 9.079570 20 C 3.979910 7.584073 9.423501 4.682787 5.989987 21 C 4.700391 8.668160 10.762222 5.995323 6.961788 22 C 6.075004 9.888589 11.538862 6.873713 7.864425 23 C 6.759514 10.151967 11.111029 6.675653 7.918064 24 C 6.290286 9.249932 9.819993 5.528693 7.079036 25 C 4.972989 7.936202 8.905998 4.399553 6.067728 26 C 5.254929 2.375896 3.627928 2.357817 2.957473 27 C 6.423562 3.626350 2.351210 2.647475 3.572291 28 C 7.602563 4.082040 1.346480 4.033905 4.571042 29 C 7.848730 3.620304 2.356024 4.946770 5.044701 30 C 6.926966 2.346885 3.614200 4.797122 4.627080 31 C 5.594290 1.355583 4.073177 3.684670 3.620962 32 H 7.995281 6.872219 6.520298 4.708729 3.122896 33 H 6.727701 3.342516 4.857859 4.248755 2.133473 34 H 4.076002 4.769019 5.747059 0.978935 3.238996 35 H 2.859139 2.265272 6.244622 3.361279 4.105007 36 H 2.450966 7.214967 10.599814 6.001007 6.794079 37 H 4.426844 8.678286 11.294553 6.499072 7.204706 38 H 6.776530 10.749991 12.579445 7.892455 8.703929 39 H 7.115617 9.692765 9.656646 5.724376 7.419380 40 H 4.911232 7.321526 7.913917 3.566860 5.595322 41 H 6.561539 4.514795 2.592937 2.248799 3.694725 42 H 8.887553 4.508484 2.599922 5.991654 6.007349 43 H 7.369022 2.559813 4.514188 5.767159 5.363697 44 H 4.107651 2.313174 6.129208 3.365007 2.072307 45 H 3.473253 3.845174 6.735419 2.717105 2.046700 46 H 4.221816 4.646447 5.538021 2.604615 5.144907 47 H 3.518569 4.379057 6.626816 3.933538 5.938516 48 H 4.646174 3.474806 4.927619 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431044 6.391808 0.000000 9 N 9.085133 11.164505 7.616794 0.000000 10 C 1.321610 1.358164 5.711694 9.852652 0.000000 11 C 2.203357 1.322123 5.622925 11.242224 2.086688 12 C 2.430738 3.595059 3.343918 9.959340 3.466979 13 C 3.268104 4.342750 2.936114 9.932267 4.233654 14 C 4.599727 5.839197 2.466887 10.018996 5.691438 15 C 5.704695 6.833706 3.156096 10.326848 6.707641 16 C 4.712094 6.398675 1.304333 8.879888 5.969634 17 C 5.998758 8.002778 2.305024 7.760159 7.319212 18 C 5.209796 7.322969 1.376178 6.856057 6.514275 19 C 8.155790 10.294392 6.471121 1.163372 9.010076 20 C 5.577820 7.807462 2.454857 5.389420 6.800957 21 C 6.465036 8.721734 3.724422 4.831549 7.651697 22 C 7.178019 9.432668 4.867733 3.509080 8.254522 23 C 7.109524 9.314012 5.075017 2.592271 8.085165 24 C 6.310880 8.461183 4.238821 3.509214 7.280911 25 C 5.494657 7.669224 2.858273 4.832111 6.598585 26 C 3.955463 4.229445 4.394131 11.252565 4.539599 27 C 4.283728 4.257601 5.156638 11.401319 4.590553 28 C 5.347333 4.780141 6.511547 12.710148 5.399594 29 C 6.047922 5.251587 7.185710 13.808742 6.091082 30 C 5.820422 5.224355 6.662943 13.694752 6.051957 31 C 4.844079 4.732866 5.331292 12.482492 5.326510 32 H 2.100660 2.150703 6.337816 9.554296 1.081679 33 H 3.230893 2.150493 6.104617 12.184554 3.146807 34 H 3.245665 4.995453 1.870689 8.083821 4.361170 35 H 5.084544 6.084250 3.317759 10.924785 6.118691 36 H 6.862827 8.894424 3.349041 7.722189 8.172632 37 H 6.827129 9.044464 4.066049 5.637504 8.043377 38 H 7.998393 10.238913 5.828092 3.490270 9.046065 39 H 6.583281 8.611339 4.881047 3.490888 7.425881 40 H 5.112900 7.166160 2.511529 5.648129 6.184365 41 H 4.070504 4.330610 4.901801 10.585481 4.386834 42 H 6.984915 5.956880 8.262009 14.806540 6.898224 43 H 6.625581 5.913559 7.425715 14.613677 6.835790 44 H 3.262949 3.967112 4.052265 10.891590 4.125075 45 H 2.528181 4.201303 2.746050 9.134563 3.763261 46 H 5.591812 6.854560 2.958831 9.579604 6.576964 47 H 6.618226 7.837106 3.472623 10.541182 7.685542 48 H 6.028582 6.809859 4.157304 11.270450 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325130 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811376 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953197 2.505704 1.501892 2.481009 17 C 7.163189 4.732708 4.781185 3.914677 4.691748 18 C 6.620818 4.331972 4.226438 3.661898 4.345059 19 C 10.283929 8.883718 8.850379 8.888765 9.227566 20 C 7.323152 5.299766 5.225425 4.916014 5.463379 21 C 8.297322 6.323713 6.461980 6.129588 6.763480 22 C 9.169055 7.399776 7.522656 7.323799 7.871664 23 C 9.172313 7.598245 7.554881 7.514457 7.902493 24 C 8.301160 6.773158 6.532750 6.569446 6.830697 25 C 7.334503 5.583017 5.284147 5.209676 5.523124 26 C 3.186986 2.502848 1.520204 2.534761 3.001300 27 C 3.558672 3.558898 2.529422 3.631763 3.688047 28 C 4.185987 4.691689 3.804271 4.784154 4.697495 29 C 4.493379 5.048924 4.347065 5.135737 5.137931 30 C 4.198647 4.366756 3.844404 4.425713 4.665961 31 C 3.550106 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596352 7.553058 33 H 1.080664 2.847370 3.527433 4.801005 5.821613 34 H 4.367839 2.664205 1.921353 2.471337 3.047986 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081410 5.685955 5.839994 4.953252 5.697584 37 H 8.536362 6.468941 6.753587 6.299212 7.052293 38 H 10.000338 8.254387 8.482543 8.257733 8.857435 39 H 8.558258 7.242832 6.880248 7.044922 7.164100 40 H 6.801250 5.117887 4.578745 4.582140 4.735620 41 H 3.866222 3.802878 2.723067 3.875149 3.838117 42 H 5.317319 6.094080 5.431388 6.189476 6.109227 43 H 4.861313 5.049465 4.694528 5.099568 5.379331 44 H 2.727160 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989642 4.211117 2.772593 2.166578 1.092407 47 H 6.772779 4.711350 3.507551 2.172200 1.092936 48 H 5.768925 4.233533 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692691 0.000000 20 C 3.590449 2.535598 1.466745 4.226048 0.000000 21 C 4.716916 3.032125 2.500736 3.716767 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314474 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760037 2.451131 2.424764 25 C 4.148632 3.760452 2.481929 3.717060 1.403020 26 C 3.850539 6.217349 5.715420 10.201495 6.704823 27 C 4.868683 7.214054 6.515481 10.418054 7.307862 28 C 6.128997 8.515351 7.874788 11.750001 8.692424 29 C 6.577152 8.977100 8.523774 12.808450 9.494579 30 C 5.864869 8.202112 7.933820 12.641160 9.044730 31 C 4.514116 6.830392 6.574637 11.406108 7.713063 32 H 6.760682 7.930249 7.035216 8.807444 7.110768 33 H 5.676590 7.563485 7.156862 11.195672 8.010053 34 H 2.411574 4.130466 3.107319 7.020440 3.705661 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611674 2.942314 37 H 4.824476 2.746859 2.727994 4.584370 2.163250 38 H 6.862318 5.077538 4.648186 2.673236 3.408985 39 H 6.175241 5.882386 4.631241 2.673441 3.409786 40 H 3.767088 4.026931 2.681443 4.593204 2.153046 41 H 4.889044 7.109842 6.235672 9.645632 6.838940 42 H 7.644930 10.048614 9.603723 13.823508 10.567167 43 H 6.510232 8.766096 8.639195 13.541786 9.826112 44 H 3.358539 5.079303 4.952741 9.799774 6.063223 45 H 2.559668 3.873059 3.486730 8.044823 4.416082 46 H 2.756278 4.797540 4.168465 8.517335 5.049761 47 H 2.702841 4.532558 4.420772 9.432612 5.596547 48 H 3.435153 5.726779 5.396695 10.188786 6.502495 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410826 1.386597 0.000000 26 C 7.967766 8.999360 8.948746 7.848943 6.649154 27 C 8.626423 9.519910 9.267742 8.056518 6.988385 28 C 10.012719 10.904184 10.626538 9.394496 8.353489 29 C 10.779945 11.772552 11.621583 10.443287 9.318873 30 C 10.267476 11.363477 11.376515 10.290885 9.073304 31 C 8.911978 10.034655 10.110561 9.076326 7.823781 32 H 7.870884 8.303523 8.027279 7.276859 6.788477 33 H 9.013824 9.972203 10.032674 9.142551 8.093454 34 H 5.029123 5.919992 5.767525 4.660859 3.470301 35 H 6.798030 8.064153 8.383623 7.524474 6.151315 36 H 2.940060 4.261567 5.278896 5.290533 4.290622 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173526 8.950675 8.566807 7.304537 6.340141 42 H 11.858494 12.838629 12.658134 11.460015 10.359170 43 H 11.003518 12.152402 12.248222 11.207613 9.956453 44 H 7.008776 8.164230 8.485001 7.726903 6.498076 45 H 5.334796 6.432249 6.740317 6.042830 4.862278 46 H 6.414290 7.393188 7.255124 6.088676 4.861379 47 H 6.810860 7.960166 8.092013 7.109743 5.797932 48 H 7.817833 8.910152 8.888501 7.764010 6.487894 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409709 6.183888 6.968710 7.043654 33 H 3.030654 3.512064 3.879352 3.860337 3.416328 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102169 36 H 7.271776 8.289729 9.586771 10.019103 9.199824 37 H 8.272283 9.073007 10.446425 11.099600 10.462168 38 H 9.974983 10.538962 11.924239 12.763906 12.310540 39 H 8.074727 8.095882 9.377880 10.519124 10.509564 40 H 5.839942 6.066686 7.409603 8.421498 8.264735 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740054 3.978430 4.908930 4.961402 4.031810 45 H 3.453184 4.464926 5.683819 6.108722 5.414067 46 H 3.329984 3.685394 4.785847 5.490952 5.257436 47 H 4.009112 4.748890 5.679453 6.002244 5.433260 48 H 2.665062 3.207687 3.966853 4.283288 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965038 4.162949 0.000000 34 H 4.428195 4.989117 4.939225 0.000000 35 H 2.822376 7.099864 4.712156 3.477652 0.000000 36 H 7.829597 8.735625 8.487391 5.170401 5.219458 37 H 9.082742 8.330989 9.187336 5.557968 6.815590 38 H 10.966909 9.052539 10.808185 6.942236 8.936794 39 H 9.373907 7.330031 9.424400 4.961389 8.060584 40 H 7.073547 6.440738 7.518501 2.702723 5.604245 41 H 3.371261 5.056072 4.098341 3.176402 4.531535 42 H 3.392062 7.725364 4.622339 6.934254 6.071688 43 H 2.137792 7.847882 3.938389 6.552724 4.573022 44 H 2.798018 5.163449 2.683097 3.642085 2.564056 45 H 4.096694 4.614385 3.792529 2.553043 3.056116 46 H 4.259932 7.311396 6.160068 2.614720 3.063811 47 H 4.433114 8.530621 6.745528 3.861263 2.517166 48 H 3.079325 7.764581 5.621794 3.716573 2.482325 36 37 38 39 40 36 H 0.000000 37 H 2.324833 0.000000 38 H 4.726916 2.462429 0.000000 39 H 6.304296 4.963999 4.308053 0.000000 40 H 4.757461 4.302352 4.962821 2.477659 0.000000 41 H 8.185043 8.731406 9.990736 7.242103 5.376603 42 H 11.087237 12.184121 13.834473 11.493599 9.442159 43 H 9.715364 11.115032 13.068779 11.478044 9.187933 44 H 5.965136 7.011309 8.965133 8.253636 6.074877 45 H 4.771752 5.428814 7.244253 6.627677 4.575747 46 H 5.813792 6.860502 8.424266 6.308082 3.967244 47 H 5.432608 7.011637 8.900184 7.514971 5.116673 48 H 6.732033 8.111480 9.907130 8.017542 5.634215 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466470 5.958050 4.510634 0.000000 45 H 4.539420 7.164356 6.068057 1.773115 0.000000 46 H 3.523763 6.454821 6.092443 4.758596 4.400915 47 H 4.916919 6.925442 6.014080 4.910574 4.845285 48 H 3.563209 5.188125 4.585722 4.419879 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432459981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888373725 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000015 -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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3122. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1358 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3122. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2254 856. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000130 -0.000003056 -0.000001922 2 9 -0.000000494 -0.000001646 -0.000000889 3 9 0.000002070 0.000002602 0.000001302 4 8 0.000000616 0.000000634 0.000000300 5 7 -0.000002010 0.000000692 0.000000715 6 7 -0.000002237 0.000001478 0.000001310 7 7 -0.000002919 0.000002161 0.000001887 8 7 0.000000505 -0.000000853 -0.000000582 9 7 0.000000125 0.000002065 0.000001244 10 6 -0.000002710 0.000002267 0.000001904 11 6 -0.000002345 0.000001208 0.000001109 12 6 -0.000001532 -0.000000395 0.000000036 13 6 0.000000248 -0.000000158 -0.000000122 14 6 0.000000724 -0.000001400 -0.000000932 15 6 0.000002357 -0.000001142 -0.000001122 16 6 0.000000306 -0.000001532 -0.000001133 17 6 -0.000000426 -0.000002491 -0.000001481 18 6 -0.000000008 -0.000001390 -0.000000970 19 6 0.000000132 0.000001460 0.000000924 20 6 0.000000058 -0.000000697 -0.000000333 21 6 -0.000000679 -0.000000982 -0.000000516 22 6 -0.000000579 -0.000000355 -0.000000114 23 6 0.000000023 0.000000791 0.000000443 24 6 0.000000815 0.000001132 0.000000596 25 6 0.000000817 0.000000390 0.000000157 26 6 0.000000422 0.000000177 0.000000042 27 6 0.000001193 0.000001256 0.000000547 28 6 0.000001524 0.000001500 0.000000733 29 6 0.000001075 0.000000831 0.000000340 30 6 0.000000471 -0.000000267 -0.000000296 31 6 0.000000145 -0.000000611 -0.000000328 32 1 -0.000003036 0.000003090 0.000002453 33 1 -0.000002325 0.000000647 0.000000810 34 1 0.000000528 0.000000453 0.000000232 35 1 0.000000344 -0.000001991 -0.000001346 36 1 -0.000000663 -0.000003146 -0.000001853 37 1 -0.000001294 -0.000001814 -0.000000959 38 1 -0.000001214 -0.000000606 -0.000000192 39 1 0.000001382 0.000001959 0.000001020 40 1 0.000001327 0.000000723 0.000000213 41 1 0.000001453 0.000001825 0.000000907 42 1 0.000001354 0.000001082 0.000000460 43 1 0.000000142 -0.000000874 -0.000000580 44 1 -0.000001833 -0.000000988 -0.000000413 45 1 -0.000001746 -0.000000611 -0.000000079 46 1 0.000002701 -0.000000454 -0.000000744 47 1 0.000002723 -0.000001966 -0.000001702 48 1 0.000002601 -0.000000999 -0.000001075 ------------------------------------------------------------------- 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 0.000000166 RMS 0.000000038 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= -3.96D-11 DEPred=-1.33D-11 R= 2.97D+00 Trust test= 2.97D+00 RLast= 7.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-2.68856276D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278071D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001781 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 -0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89459 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59041 D16 0.54157 0.00000 0.00000 0.00000 0.00000 0.54157 D17 1.48099 0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65841 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70724 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94594 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14163 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00000 -0.00000 -2.86784 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28465 -0.00000 0.00000 -0.00002 -0.00002 -0.28468 D75 -0.29982 -0.00000 0.00000 -0.00002 -0.00002 -0.29985 D76 2.84391 -0.00000 0.00000 -0.00002 -0.00002 2.84389 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02811 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 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 0.000018 0.000004 NO Predicted change in Energy=-7.578054D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995282 7.984996 6.707001 2 9 0 -2.013256 10.796953 2.824106 3 9 0 2.465007 9.474912 0.055340 4 8 0 1.049351 8.394186 4.508636 5 7 0 1.082627 11.161262 5.094713 6 7 0 2.109826 10.877155 5.921978 7 7 0 2.698286 12.493230 4.451691 8 7 0 -0.529508 7.361453 6.476906 9 7 0 3.814719 4.262526 11.911967 10 6 0 3.050877 11.702732 5.498306 11 6 0 1.451400 12.117211 4.223885 12 6 0 -0.144339 10.404386 5.144985 13 6 0 -0.083827 9.167762 4.205479 14 6 0 -1.387558 8.322383 4.373126 15 6 0 -1.376790 7.100104 3.447924 16 6 0 -1.519749 7.874608 5.800606 17 6 0 -2.201344 7.297039 8.062450 18 6 0 -0.888212 7.035641 7.764945 19 6 0 3.015736 4.734955 11.210631 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089910 6.416695 10.052586 22 6 0 0.857142 5.851895 10.892021 23 6 0 2.034202 5.314798 10.349164 24 6 0 2.251416 5.349800 8.964341 25 6 0 1.294770 5.913918 8.134130 26 6 0 0.063575 9.644275 2.769433 27 6 0 1.204423 9.322828 2.034226 28 6 0 1.351659 9.799484 0.739532 29 6 0 0.395583 10.598719 0.128778 30 6 0 -0.747996 10.925729 0.851695 31 6 0 -0.893003 10.448033 2.145213 32 1 0 4.024822 11.739415 5.967471 33 1 0 0.788530 12.504027 3.463089 34 1 0 0.848974 7.941035 5.352921 35 1 0 -2.242247 8.957263 4.125855 36 1 0 -2.739488 7.104881 8.980151 37 1 0 -0.985583 6.851395 10.484967 38 1 0 0.697387 5.831412 11.965105 39 1 0 3.163164 4.933122 8.548625 40 1 0 1.454054 5.936104 7.061424 41 1 0 1.973108 8.705235 2.482057 42 1 0 0.544974 10.954413 -0.884949 43 1 0 -1.528244 11.547344 0.425290 44 1 0 -0.975346 11.056834 4.874950 45 1 0 -0.275456 10.079374 6.178278 46 1 0 -0.498774 6.482914 3.651685 47 1 0 -2.274100 6.495433 3.601927 48 1 0 -1.346554 7.413053 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893705 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621612 4.241520 4.796238 0.000000 5 N 5.414561 3.856535 5.490904 2.828657 0.000000 6 N 5.919710 5.157814 6.042341 3.047503 1.349156 7 N 7.604427 5.265455 5.337843 4.418641 2.190427 8 N 2.553779 5.229447 7.393939 2.726430 4.352928 9 N 9.344761 12.619557 13.021916 8.917801 10.076301 10 C 7.199898 5.798036 5.910356 3.991494 2.080886 11 C 6.558510 3.963118 5.038443 3.755481 1.344683 12 C 4.052310 3.005568 5.794575 2.422961 1.442510 13 C 4.016605 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900326 2.441730 3.831674 15 C 3.744881 3.802753 5.648782 2.947188 5.025300 16 C 1.735204 4.200381 7.172680 2.922229 4.251204 17 C 1.714895 6.302779 9.520072 4.939671 5.875725 18 C 2.541705 6.310711 8.753978 4.025337 5.294817 19 C 8.183995 11.505319 12.133055 7.885010 9.079581 20 C 3.979910 7.584071 9.423501 4.682785 5.989991 21 C 4.700392 8.668150 10.762212 5.995312 6.961771 22 C 6.075005 9.888581 11.538853 6.873703 7.864414 23 C 6.759513 10.151967 11.111028 6.675652 7.918074 24 C 6.290284 9.249939 9.820003 5.528702 7.079066 25 C 4.972987 7.936209 8.906008 4.399565 6.067758 26 C 5.254927 2.375896 3.627928 2.357818 2.957472 27 C 6.423562 3.626350 2.351210 2.647476 3.572290 28 C 7.602562 4.082040 1.346480 4.033906 4.571040 29 C 7.848728 3.620304 2.356024 4.946771 5.044699 30 C 6.926963 2.346885 3.614200 4.797123 4.627078 31 C 5.594286 1.355584 4.073177 3.684670 3.620961 32 H 7.995275 6.872217 6.520299 4.708735 3.122896 33 H 6.727692 3.342515 4.857866 4.248763 2.133473 34 H 4.075999 4.769018 5.747060 0.978935 3.239000 35 H 2.859139 2.265269 6.244622 3.361279 4.105007 36 H 2.450968 7.214963 10.599814 6.001005 6.794072 37 H 4.426846 8.678267 11.294535 6.499053 7.204671 38 H 6.776532 10.749978 12.579431 7.892441 8.703907 39 H 7.115614 9.692778 9.656665 5.724394 7.419426 40 H 4.911228 7.321540 7.913937 3.566886 5.595372 41 H 6.561539 4.514795 2.592937 2.248800 3.694725 42 H 8.887551 4.508484 2.599922 5.991654 6.007346 43 H 7.369018 2.559814 4.514188 5.767159 5.363694 44 H 4.107644 2.313170 6.129204 3.365008 2.072306 45 H 3.473243 3.845170 6.735420 2.717108 2.046701 46 H 4.221819 4.646447 5.538027 2.604615 5.144909 47 H 3.518577 4.379054 6.626817 3.933537 5.938517 48 H 4.646178 3.474807 4.927619 3.338423 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431048 6.391813 0.000000 9 N 9.085149 11.164525 7.616793 0.000000 10 C 1.321610 1.358164 5.711700 9.852672 0.000000 11 C 2.203357 1.322123 5.622929 11.242239 2.086688 12 C 2.430738 3.595059 3.343921 9.959348 3.466979 13 C 3.268104 4.342754 2.936114 9.932268 4.233656 14 C 4.599728 5.839200 2.466886 10.018994 5.691440 15 C 5.704695 6.833710 3.156093 10.326840 6.707644 16 C 4.712094 6.398676 1.304333 8.879887 5.969634 17 C 5.998753 8.002772 2.305024 7.760158 7.319207 18 C 5.209797 7.322970 1.376178 6.856057 6.514277 19 C 8.155805 10.294410 6.471120 1.163372 9.010095 20 C 5.577826 7.807468 2.454856 5.389419 6.800964 21 C 6.465018 8.721716 3.724419 4.831549 7.651679 22 C 7.178007 9.432656 4.867731 3.509080 8.254509 23 C 7.109537 9.314026 5.075016 2.592271 8.085181 24 C 6.310917 8.461222 4.238822 3.509214 7.280953 25 C 5.494694 7.669261 2.858276 4.832110 6.598625 26 C 3.955462 4.229449 4.394130 11.252565 4.539600 27 C 4.283726 4.257607 5.156638 11.401319 4.590555 28 C 5.347330 4.780145 6.511547 12.710148 5.399595 29 C 6.047919 5.251589 7.185709 13.808743 6.091081 30 C 5.820419 5.224355 6.662942 13.694753 6.051956 31 C 4.844077 4.732867 5.331291 12.482492 5.326509 32 H 2.100660 2.150703 6.337822 9.554320 1.081679 33 H 3.230893 2.150493 6.104620 12.184568 3.146808 34 H 3.245670 4.995462 1.870687 8.083820 4.361178 35 H 5.084544 6.084250 3.317759 10.924785 6.118691 36 H 6.862821 8.894416 3.349041 7.722186 8.172625 37 H 6.827091 9.044424 4.066044 5.637505 8.043336 38 H 7.998368 10.238887 5.828089 3.490270 9.046038 39 H 6.583337 8.611400 4.881049 3.490887 7.425946 40 H 5.112960 7.166221 2.511533 5.648129 6.184430 41 H 4.070502 4.330617 4.901801 10.585480 4.386837 42 H 6.984912 5.956881 8.262009 14.806540 6.898223 43 H 6.625579 5.913558 7.425714 14.613678 6.835788 44 H 3.262949 3.967109 4.052267 10.891599 4.125073 45 H 2.528184 4.201303 2.746054 9.134573 3.763262 46 H 5.591814 6.854567 2.958826 9.579593 6.576970 47 H 6.618227 7.837110 3.472621 10.541174 7.685545 48 H 6.028580 6.809862 4.157301 11.270441 6.879825 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325133 1.554211 0.000000 14 C 4.741589 2.544817 1.562845 0.000000 15 C 5.811380 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953196 2.505703 1.501892 2.481009 17 C 7.163182 4.732703 4.781183 3.914677 4.691751 18 C 6.620818 4.331971 4.226437 3.661897 4.345058 19 C 10.283943 8.883726 8.850380 8.888763 9.227558 20 C 7.323156 5.299769 5.225424 4.916013 5.463376 21 C 8.297305 6.323700 6.461970 6.129584 6.763480 22 C 9.169044 7.399768 7.522648 7.323796 7.871662 23 C 9.172324 7.598251 7.554882 7.514455 7.902486 24 C 8.301192 6.773179 6.532760 6.569447 6.830687 25 C 7.334535 5.583039 5.284158 5.209678 5.523115 26 C 3.186989 2.502847 1.520204 2.534761 3.001301 27 C 3.558677 3.558898 2.529422 3.631764 3.688049 28 C 4.185990 4.691687 3.804271 4.784155 4.697497 29 C 4.493381 5.048923 4.347064 5.135736 5.137932 30 C 4.198647 4.366754 3.844404 4.425712 4.665961 31 C 3.550107 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596355 7.553061 33 H 1.080664 2.847370 3.527437 4.801007 5.821616 34 H 4.367846 2.664208 1.921353 2.471336 3.047984 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081402 5.685950 5.839992 4.953252 5.697587 37 H 8.536325 6.468913 6.753568 6.299206 7.052295 38 H 10.000315 8.254370 8.482530 8.257729 8.857435 39 H 8.558309 7.242863 6.880265 7.044924 7.164087 40 H 6.801303 5.117923 4.578767 4.582143 4.735605 41 H 3.866229 3.802878 2.723067 3.875150 3.838119 42 H 5.317320 6.094078 5.431388 6.189476 6.109228 43 H 4.861312 5.049463 4.694528 5.099566 5.379331 44 H 2.727157 1.090495 2.193534 2.810510 4.225313 45 H 3.309753 1.091109 2.181672 2.753608 4.188534 46 H 5.989649 4.211117 2.772594 2.166578 1.092407 47 H 6.772781 4.711350 3.507551 2.172200 1.092936 48 H 5.768927 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716914 3.032128 2.500736 3.716767 1.403224 22 C 5.971891 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451131 2.424764 25 C 4.148632 3.760449 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201495 6.704822 27 C 4.868683 7.214053 6.515480 10.418054 7.307862 28 C 6.128997 8.515351 7.874787 11.750001 8.692423 29 C 6.577151 8.977098 8.523773 12.808451 9.494578 30 C 5.864867 8.202110 7.933818 12.641160 9.044729 31 C 4.514114 6.830389 6.574635 11.406108 7.713062 32 H 6.760683 7.930245 7.035218 8.807466 7.110776 33 H 5.676589 7.563478 7.156862 11.195684 8.010056 34 H 2.411573 4.130463 3.107316 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824472 2.746864 2.727993 4.584371 2.163250 38 H 6.862316 5.077540 4.648186 2.673236 3.408985 39 H 6.175242 5.882382 4.631241 2.673440 3.409785 40 H 3.767089 4.026926 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645632 6.838940 42 H 7.644929 10.048612 9.603721 13.823509 10.567167 43 H 6.510230 8.766093 8.639192 13.541787 9.826111 44 H 3.358538 5.079300 4.952742 9.799783 6.063227 45 H 2.559667 3.873053 3.486730 8.044833 4.416087 46 H 2.756277 4.797541 4.168462 8.517324 5.049755 47 H 2.702843 4.532564 4.420773 9.432605 5.596546 48 H 3.435154 5.726781 5.396694 10.188778 6.502491 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967756 8.999352 8.948746 7.848951 6.649164 27 C 8.626413 9.519901 9.267742 8.056527 6.988395 28 C 10.012709 10.904175 10.626537 9.394505 8.353499 29 C 10.779935 11.772544 11.621583 10.443296 9.318882 30 C 10.267466 11.363468 11.376515 10.290893 9.073313 31 C 8.911968 10.034647 10.110561 9.076334 7.823789 32 H 7.870866 8.303510 8.027298 7.276907 6.788521 33 H 9.013808 9.972192 10.032684 9.142580 8.093482 34 H 5.029112 5.919983 5.767524 4.660868 3.470312 35 H 6.798027 8.064151 8.383623 7.524476 6.151317 36 H 2.940065 4.261569 5.278893 5.290528 4.290616 37 H 1.085424 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173516 8.950666 8.566806 7.304547 6.340152 42 H 11.858484 12.838620 12.658134 11.460024 10.359179 43 H 11.003508 12.152394 12.248222 11.207621 9.956461 44 H 7.008766 8.164224 8.485009 7.726923 6.498097 45 H 5.334782 6.432242 6.740326 6.042855 4.862303 46 H 6.414288 7.393184 7.255115 6.088662 4.861365 47 H 6.810865 7.960169 8.092007 7.109729 5.797918 48 H 7.817831 8.910148 8.888494 7.764000 6.487885 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505319 5.409710 6.183888 6.968709 7.043653 33 H 3.030660 3.512071 3.879358 3.860341 3.416330 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762007 4.048221 5.009260 5.062525 4.102167 36 H 7.271774 8.289729 9.586771 10.019101 9.199821 37 H 8.272265 9.072989 10.446407 11.099582 10.462150 38 H 9.974970 10.538949 11.924226 12.763892 12.310527 39 H 8.074743 8.095899 9.377897 10.519141 10.509579 40 H 5.839962 6.066707 7.409623 8.421516 8.264752 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908927 4.961398 4.031805 45 H 3.453183 4.464927 5.683819 6.108720 5.414064 46 H 3.329986 3.685399 4.785851 5.490956 5.257438 47 H 4.009112 4.748892 5.679453 6.002244 5.433258 48 H 2.665061 3.207687 3.966853 4.283288 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361001 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989125 4.939232 0.000000 35 H 2.822374 7.099864 4.712155 3.477652 0.000000 36 H 7.829594 8.735619 8.487383 5.170398 5.219459 37 H 9.082723 8.330946 9.187301 5.557950 6.815584 38 H 10.966896 9.052510 10.808162 6.942224 8.936791 39 H 9.373922 7.330105 9.424445 4.961405 8.060588 40 H 7.073564 6.440808 7.518547 2.702749 5.604249 41 H 3.371261 5.056075 4.098349 3.176404 4.531535 42 H 3.392062 7.725363 4.622343 6.934255 6.071686 43 H 2.137792 7.847879 3.938389 6.552723 4.573020 44 H 2.798014 5.163448 2.683091 3.642087 2.564055 45 H 4.096692 4.614387 3.792527 2.553047 3.056115 46 H 4.259934 7.311401 6.160074 2.614717 3.063811 47 H 4.433112 8.530625 6.745530 3.861261 2.517165 48 H 3.079325 7.764582 5.621798 3.716569 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726921 2.462430 0.000000 39 H 6.304289 4.964000 4.308053 0.000000 40 H 4.757452 4.302352 4.962821 2.477660 0.000000 41 H 8.185043 8.731388 9.990722 7.242121 5.376626 42 H 11.087236 12.184103 13.834459 11.493615 9.442177 43 H 9.715361 11.115014 13.068766 11.478059 9.187949 44 H 5.965132 7.011285 8.965119 8.253666 6.074910 45 H 4.771746 5.428784 7.244237 6.627712 4.575788 46 H 5.813794 6.860503 8.424264 6.308064 3.967223 47 H 5.432615 7.011649 8.900192 7.514951 5.116650 48 H 6.732037 8.111480 9.907128 8.017529 5.634202 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958045 4.510629 0.000000 45 H 4.539421 7.164354 6.068055 1.773115 0.000000 46 H 3.523768 6.454825 6.092445 4.758596 4.400916 47 H 4.916921 6.925442 6.014078 4.910573 4.845286 48 H 3.563209 5.188126 4.585723 4.419877 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431162284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887076054 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000010 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3125. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2311 2110. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3125. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2194 1111. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000331 -0.000002986 -0.000001849 2 9 -0.000000557 -0.000001605 -0.000000991 3 9 0.000002124 0.000002579 0.000001280 4 8 0.000000604 0.000000856 0.000000401 5 7 -0.000001989 0.000000577 0.000000907 6 7 -0.000002401 0.000001516 0.000001132 7 7 -0.000002657 0.000002244 0.000001779 8 7 0.000000363 -0.000000927 -0.000000601 9 7 0.000000184 0.000002031 0.000001312 10 6 -0.000002746 0.000002269 0.000002011 11 6 -0.000002574 0.000000992 0.000001192 12 6 -0.000001304 -0.000000294 0.000000012 13 6 0.000000067 -0.000000161 -0.000000143 14 6 0.000000758 -0.000001260 -0.000001007 15 6 0.000002271 -0.000001194 -0.000001126 16 6 0.000000484 -0.000001718 -0.000001027 17 6 -0.000000326 -0.000002576 -0.000001555 18 6 0.000000096 -0.000001315 -0.000000951 19 6 -0.000000004 0.000001549 0.000000787 20 6 0.000000027 -0.000000623 -0.000000442 21 6 -0.000000702 -0.000001032 -0.000000543 22 6 -0.000000634 -0.000000355 -0.000000100 23 6 0.000000209 0.000000695 0.000000514 24 6 0.000000810 0.000001139 0.000000652 25 6 0.000000763 0.000000465 0.000000138 26 6 0.000000548 0.000000135 0.000000011 27 6 0.000001140 0.000001214 0.000000613 28 6 0.000001442 0.000001561 0.000000720 29 6 0.000001114 0.000000800 0.000000332 30 6 0.000000419 -0.000000268 -0.000000207 31 6 0.000000198 -0.000000558 -0.000000455 32 1 -0.000002987 0.000003078 0.000002440 33 1 -0.000002321 0.000000703 0.000000776 34 1 0.000000581 0.000000447 0.000000178 35 1 0.000000347 -0.000002027 -0.000001317 36 1 -0.000000711 -0.000003111 -0.000001867 37 1 -0.000001289 -0.000001862 -0.000000949 38 1 -0.000001230 -0.000000625 -0.000000187 39 1 0.000001393 0.000001998 0.000001017 40 1 0.000001350 0.000000741 0.000000259 41 1 0.000001459 0.000001816 0.000000916 42 1 0.000001357 0.000001082 0.000000459 43 1 0.000000144 -0.000000872 -0.000000573 44 1 -0.000001850 -0.000001086 -0.000000305 45 1 -0.000001699 -0.000000619 -0.000000148 46 1 0.000002726 -0.000000454 -0.000000739 47 1 0.000002735 -0.000001961 -0.000001695 48 1 0.000002599 -0.000000998 -0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003111 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 0.000000177 RMS 0.000000043 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= 3.64D-11 DEPred=-7.58D-12 R=-4.80D+00 Trust test=-4.80D+00 RLast= 5.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-2.90564968D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278080D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 -0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 -0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89459 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 -0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 -0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00000 -0.00000 2.59040 D16 0.54157 -0.00000 0.00000 -0.00000 -0.00000 0.54157 D17 1.48100 0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65841 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70724 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94594 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10195 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06660 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09438 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86784 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00002 0.00002 2.85479 D74 -0.28468 0.00000 0.00000 0.00002 0.00002 -0.28465 D75 -0.29985 0.00000 0.00000 0.00002 0.00002 -0.29982 D76 2.84389 0.00000 0.00000 0.00002 0.00002 2.84391 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02811 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 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 0.000018 0.000004 NO Predicted change in Energy=-7.540328D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995286 7.984988 6.706999 2 9 0 -2.013256 10.796961 2.824108 3 9 0 2.464998 9.474904 0.055335 4 8 0 1.049348 8.394185 4.508633 5 7 0 1.082634 11.161255 5.094714 6 7 0 2.109831 10.877143 5.921981 7 7 0 2.698304 12.493209 4.451689 8 7 0 -0.529510 7.361456 6.476907 9 7 0 3.814725 4.262547 11.911972 10 6 0 3.050888 11.702712 5.498307 11 6 0 1.451415 12.117199 4.223884 12 6 0 -0.144336 10.404385 5.144986 13 6 0 -0.083829 9.167763 4.205478 14 6 0 -1.387562 8.322387 4.373127 15 6 0 -1.376799 7.100109 3.447923 16 6 0 -1.519751 7.874608 5.800607 17 6 0 -2.201348 7.297031 8.062448 18 6 0 -0.888214 7.035639 7.764944 19 6 0 3.015741 4.734971 11.210635 20 6 0 0.111599 6.450097 8.664308 21 6 0 -0.089925 6.416670 10.052583 22 6 0 0.857129 5.851874 10.892019 23 6 0 2.034205 5.314809 10.349166 24 6 0 2.251433 5.349838 8.964346 25 6 0 1.294784 5.913950 8.134135 26 6 0 0.063572 9.644276 2.769432 27 6 0 1.204417 9.322825 2.034223 28 6 0 1.351653 9.799481 0.739529 29 6 0 0.395579 10.598719 0.128776 30 6 0 -0.747998 10.925734 0.851696 31 6 0 -0.893005 10.448037 2.145214 32 1 0 4.024833 11.739389 5.967472 33 1 0 0.788548 12.504017 3.463086 34 1 0 0.848972 7.941035 5.352918 35 1 0 -2.242250 8.957269 4.125859 36 1 0 -2.739494 7.104870 8.980147 37 1 0 -0.985611 6.851344 10.484962 38 1 0 0.697362 5.831371 11.965102 39 1 0 3.163194 4.933184 8.548633 40 1 0 1.454080 5.936156 7.061431 41 1 0 1.973100 8.705229 2.482052 42 1 0 0.544970 10.954413 -0.884951 43 1 0 -1.528245 11.547351 0.425291 44 1 0 -0.975340 11.056837 4.874954 45 1 0 -0.275452 10.079371 6.178278 46 1 0 -0.498784 6.482918 3.651679 47 1 0 -2.274110 6.495439 3.601928 48 1 0 -1.346567 7.413059 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893712 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621615 4.241520 4.796236 0.000000 5 N 5.414570 3.856539 5.490906 2.828653 0.000000 6 N 5.919716 5.157818 6.042347 3.047500 1.349156 7 N 7.604436 5.265460 5.337839 4.418631 2.190427 8 N 2.553779 5.229448 7.393938 2.726430 4.352923 9 N 9.344761 12.619556 13.021915 8.917801 10.076284 10 C 7.199905 5.798041 5.910359 3.991487 2.080886 11 C 6.558520 3.963123 5.038439 3.755472 1.344683 12 C 4.052319 3.005570 5.794576 2.422959 1.442509 13 C 4.016609 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900325 2.441730 3.831674 15 C 3.744875 3.802753 5.648780 2.947190 5.025300 16 C 1.735205 4.200385 7.172679 2.922230 4.251204 17 C 1.714895 6.302784 9.520072 4.939673 5.875731 18 C 2.541705 6.310714 8.753977 4.025339 5.294816 19 C 8.183996 11.505318 12.133054 7.885010 9.079566 20 C 3.979910 7.584073 9.423501 4.682786 5.989985 21 C 4.700391 8.668160 10.762221 5.995323 6.961785 22 C 6.075004 9.888588 11.538861 6.873712 7.864422 23 C 6.759514 10.151967 11.111028 6.675652 7.918061 24 C 6.290286 9.249932 9.819993 5.528692 7.079033 25 C 4.972989 7.936202 8.905998 4.399553 6.067726 26 C 5.254930 2.375896 3.627928 2.357817 2.957473 27 C 6.423563 3.626350 2.351210 2.647475 3.572291 28 C 7.602563 4.082040 1.346480 4.033905 4.571043 29 C 7.848731 3.620304 2.356024 4.946770 5.044703 30 C 6.926967 2.346885 3.614200 4.797122 4.627082 31 C 5.594290 1.355584 4.073177 3.684670 3.620964 32 H 7.995280 6.872221 6.520302 4.708728 3.122896 33 H 6.727704 3.342520 4.857858 4.248754 2.133473 34 H 4.076002 4.769019 5.747059 0.978935 3.238994 35 H 2.859139 2.265272 6.244622 3.361279 4.105008 36 H 2.450967 7.214968 10.599814 6.001008 6.794079 37 H 4.426844 8.678285 11.294552 6.499072 7.204703 38 H 6.776530 10.749990 12.579444 7.892454 8.703926 39 H 7.115617 9.692765 9.656646 5.724375 7.419377 40 H 4.911232 7.321526 7.913916 3.566860 5.595320 41 H 6.561539 4.514795 2.592937 2.248799 3.694725 42 H 8.887553 4.508484 2.599922 5.991653 6.007350 43 H 7.369023 2.559813 4.514188 5.767159 5.363699 44 H 4.107654 2.313174 6.129207 3.365007 2.072307 45 H 3.473253 3.845173 6.735420 2.717106 2.046700 46 H 4.221815 4.646447 5.538021 2.604616 5.144907 47 H 3.518567 4.379056 6.626816 3.933538 5.938516 48 H 4.646173 3.474806 4.927619 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431040 6.391806 0.000000 9 N 9.085127 11.164498 7.616794 0.000000 10 C 1.321610 1.358165 5.711691 9.852644 0.000000 11 C 2.203357 1.322124 5.622923 11.242219 2.086688 12 C 2.430738 3.595059 3.343918 9.959339 3.466979 13 C 3.268104 4.342750 2.936113 9.932266 4.233654 14 C 4.599726 5.839197 2.466887 10.018996 5.691438 15 C 5.704694 6.833706 3.156096 10.326849 6.707641 16 C 4.712092 6.398675 1.304333 8.879888 5.969632 17 C 5.998756 8.002777 2.305024 7.760159 7.319210 18 C 5.209793 7.322966 1.376178 6.856057 6.514272 19 C 8.155784 10.294385 6.471121 1.163372 9.010069 20 C 5.577816 7.807458 2.454857 5.389419 6.800952 21 C 6.465031 8.721729 3.724422 4.831549 7.651691 22 C 7.178013 9.432662 4.867733 3.509079 8.254515 23 C 7.109519 9.314005 5.075017 2.592271 8.085158 24 C 6.310875 8.461177 4.238821 3.509214 7.280904 25 C 5.494653 7.669219 2.858274 4.832110 6.598579 26 C 3.955465 4.229447 4.394130 11.252564 4.539601 27 C 4.283730 4.257602 5.156638 11.401318 4.590555 28 C 5.347335 4.780143 6.511547 12.710147 5.399597 29 C 6.047925 5.251591 7.185710 13.808742 6.091086 30 C 5.820424 5.224359 6.662943 13.694751 6.051961 31 C 4.844081 4.732870 5.331292 12.482491 5.326513 32 H 2.100660 2.150703 6.337812 9.554286 1.081679 33 H 3.230893 2.150493 6.104616 12.184550 3.146808 34 H 3.245663 4.995451 1.870688 8.083820 4.361168 35 H 5.084543 6.084251 3.317759 10.924785 6.118691 36 H 6.862825 8.894424 3.349041 7.722188 8.172630 37 H 6.827124 9.044460 4.066049 5.637504 8.043372 38 H 7.998387 10.238907 5.828092 3.490270 9.046058 39 H 6.583276 8.611333 4.881047 3.490887 7.425874 40 H 5.112897 7.166156 2.511529 5.648129 6.184361 41 H 4.070505 4.330610 4.901800 10.585480 4.386835 42 H 6.984918 5.956884 8.262009 14.806539 6.898229 43 H 6.625584 5.913564 7.425715 14.613676 6.835794 44 H 3.262949 3.967112 4.052266 10.891589 4.125075 45 H 2.528181 4.201303 2.746050 9.134562 3.763261 46 H 5.591811 6.854559 2.958831 9.579605 6.576964 47 H 6.618226 7.837106 3.472624 10.541184 7.685541 48 H 6.028582 6.809859 4.157304 11.270451 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325130 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811377 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953198 2.505704 1.501892 2.481009 17 C 7.163189 4.732709 4.781186 3.914677 4.691748 18 C 6.620817 4.331972 4.226438 3.661897 4.345060 19 C 10.283924 8.883717 8.850378 8.888765 9.227566 20 C 7.323149 5.299766 5.225424 4.916014 5.463380 21 C 8.297319 6.323713 6.461980 6.129588 6.763481 22 C 9.169051 7.399776 7.522656 7.323799 7.871664 23 C 9.172308 7.598244 7.554881 7.514457 7.902494 24 C 8.301156 6.773158 6.532750 6.569446 6.830699 25 C 7.334500 5.583017 5.284147 5.209677 5.523125 26 C 3.186987 2.502848 1.520204 2.534761 3.001300 27 C 3.558672 3.558898 2.529422 3.631763 3.688047 28 C 4.185988 4.691689 3.804271 4.784155 4.697495 29 C 4.493381 5.048924 4.347065 5.135737 5.137931 30 C 4.198650 4.366756 3.844404 4.425712 4.665961 31 C 3.550109 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596352 7.553058 33 H 1.080664 2.847370 3.527433 4.801006 5.821614 34 H 4.367837 2.664205 1.921353 2.471337 3.047987 35 H 4.861885 2.744815 2.170122 1.093028 2.158158 36 H 8.081410 5.685956 5.839995 4.953252 5.697584 37 H 8.536359 6.468940 6.753586 6.299212 7.052293 38 H 10.000334 8.254386 8.482542 8.257733 8.857436 39 H 8.558254 7.242831 6.880248 7.044922 7.164101 40 H 6.801248 5.117887 4.578746 4.582140 4.735621 41 H 3.866221 3.802878 2.723067 3.875149 3.838117 42 H 5.317321 6.094080 5.431388 6.189476 6.109227 43 H 4.861317 5.049465 4.694528 5.099568 5.379331 44 H 2.727160 1.090495 2.193534 2.810511 4.225315 45 H 3.309753 1.091108 2.181671 2.753607 4.188533 46 H 5.989642 4.211117 2.772593 2.166578 1.092407 47 H 6.772779 4.711350 3.507551 2.172200 1.092936 48 H 5.768925 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716916 3.032125 2.500736 3.716767 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760037 2.451131 2.424764 25 C 4.148632 3.760452 2.481929 3.717060 1.403020 26 C 3.850540 6.217350 5.715420 10.201494 6.704823 27 C 4.868683 7.214054 6.515481 10.418053 7.307862 28 C 6.128997 8.515352 7.874788 11.750000 8.692424 29 C 6.577152 8.977100 8.523774 12.808450 9.494578 30 C 5.864869 8.202113 7.933820 12.641159 9.044730 31 C 4.514116 6.830392 6.574637 11.406107 7.713063 32 H 6.760680 7.930246 7.035212 8.807434 7.110762 33 H 5.676590 7.563486 7.156862 11.195668 8.010051 34 H 2.411574 4.130466 3.107318 7.020440 3.705660 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611673 2.942314 37 H 4.824476 2.746859 2.727994 4.584370 2.163250 38 H 6.862318 5.077538 4.648186 2.673236 3.408985 39 H 6.175241 5.882386 4.631241 2.673440 3.409786 40 H 3.767088 4.026931 2.681443 4.593204 2.153046 41 H 4.889043 7.109842 6.235671 9.645631 6.838940 42 H 7.644930 10.048614 9.603723 13.823508 10.567167 43 H 6.510232 8.766097 8.639195 13.541786 9.826112 44 H 3.358540 5.079306 4.952743 9.799774 6.063224 45 H 2.559667 3.873060 3.486731 8.044823 4.416082 46 H 2.756278 4.797539 4.168465 8.517336 5.049761 47 H 2.702841 4.532557 4.420772 9.432613 5.596548 48 H 3.435153 5.726778 5.396695 10.188787 6.502495 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967766 8.999360 8.948746 7.848942 6.649154 27 C 8.626422 9.519909 9.267741 8.056518 6.988384 28 C 10.012719 10.904183 10.626537 9.394495 8.353489 29 C 10.779944 11.772552 11.621583 10.443287 9.318873 30 C 10.267475 11.363476 11.376515 10.290884 9.073304 31 C 8.911978 10.034655 10.110560 9.076326 7.823781 32 H 7.870877 8.303514 8.027271 7.276852 6.788471 33 H 9.013822 9.972200 10.032671 9.142548 8.093452 34 H 5.029122 5.919992 5.767524 4.660859 3.470300 35 H 6.798030 8.064152 8.383623 7.524474 6.151315 36 H 2.940060 4.261567 5.278895 5.290533 4.290621 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413705 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173525 8.950674 8.566806 7.304536 6.340141 42 H 11.858493 12.838628 12.658134 11.460015 10.359169 43 H 11.003518 12.152402 12.248222 11.207613 9.956454 44 H 7.008777 8.164230 8.485001 7.726903 6.498077 45 H 5.334795 6.432249 6.740317 6.042831 4.862278 46 H 6.414291 7.393189 7.255125 6.088677 4.861380 47 H 6.810860 7.960167 8.092014 7.109744 5.797933 48 H 7.817833 8.910152 8.888502 7.764011 6.487895 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505320 5.409712 6.183892 6.968715 7.043658 33 H 3.030655 3.512063 3.879351 3.860338 3.416331 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062527 4.102169 36 H 7.271777 8.289730 9.586772 10.019103 9.199824 37 H 8.272283 9.073006 10.446425 11.099599 10.462167 38 H 9.974982 10.538962 11.924239 12.763905 12.310540 39 H 8.074727 8.095881 9.377880 10.519124 10.509563 40 H 5.839942 6.066686 7.409603 8.421498 8.264735 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978429 4.908929 4.961401 4.031809 45 H 3.453184 4.464927 5.683819 6.108722 5.414066 46 H 3.329984 3.685394 4.785847 5.490952 5.257436 47 H 4.009112 4.748890 5.679452 6.002244 5.433259 48 H 2.665062 3.207687 3.966853 4.283287 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361005 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989114 4.939223 0.000000 35 H 2.822377 7.099864 4.712158 3.477652 0.000000 36 H 7.829597 8.735622 8.487393 5.170401 5.219458 37 H 9.082741 8.330982 9.187334 5.557967 6.815589 38 H 10.966908 9.052530 10.808182 6.942236 8.936794 39 H 9.373907 7.330023 9.424397 4.961389 8.060584 40 H 7.073547 6.440732 7.518499 2.702723 5.604245 41 H 3.371261 5.056074 4.098339 3.176402 4.531535 42 H 3.392062 7.725370 4.622340 6.934254 6.071688 43 H 2.137792 7.847886 3.938392 6.552724 4.573022 44 H 2.798017 5.163449 2.683097 3.642086 2.564057 45 H 4.096693 4.614385 3.792529 2.553043 3.056114 46 H 4.259932 7.311395 6.160068 2.614721 3.063811 47 H 4.433114 8.530621 6.745529 3.861264 2.517166 48 H 3.079325 7.764581 5.621795 3.716573 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324834 0.000000 38 H 4.726916 2.462429 0.000000 39 H 6.304296 4.963999 4.308053 0.000000 40 H 4.757461 4.302352 4.962821 2.477659 0.000000 41 H 8.185043 8.731405 9.990735 7.242103 5.376602 42 H 11.087237 12.184120 13.834473 11.493598 9.442159 43 H 9.715365 11.115031 13.068779 11.478044 9.187934 44 H 5.965139 7.011310 8.965133 8.253636 6.074878 45 H 4.771753 5.428813 7.244253 6.627677 4.575748 46 H 5.813791 6.860503 8.424266 6.308083 3.967245 47 H 5.432607 7.011637 8.900185 7.514972 5.116675 48 H 6.732033 8.111480 9.907130 8.017543 5.634216 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510633 0.000000 45 H 4.539420 7.164356 6.068057 1.773115 0.000000 46 H 3.523763 6.454820 6.092443 4.758597 4.400915 47 H 4.916919 6.925442 6.014079 4.910575 4.845284 48 H 3.563209 5.188125 4.585722 4.419879 4.745973 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432778919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888692703 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000009 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3172. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2254 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2427 95. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000089 -0.000003058 -0.000001923 2 9 -0.000000474 -0.000001652 -0.000000900 3 9 0.000002082 0.000002599 0.000001296 4 8 0.000000618 0.000000636 0.000000318 5 7 -0.000002040 0.000000761 0.000000668 6 7 -0.000002159 0.000001401 0.000001413 7 7 -0.000003019 0.000002095 0.000001891 8 7 0.000000507 -0.000000843 -0.000000630 9 7 0.000000135 0.000002057 0.000001257 10 6 -0.000002715 0.000002326 0.000001862 11 6 -0.000002268 0.000001279 0.000001049 12 6 -0.000001565 -0.000000417 0.000000030 13 6 0.000000233 -0.000000206 -0.000000126 14 6 0.000000735 -0.000001386 -0.000000910 15 6 0.000002343 -0.000001145 -0.000001125 16 6 0.000000258 -0.000001517 -0.000001178 17 6 -0.000000413 -0.000002491 -0.000001506 18 6 -0.000000030 -0.000001419 -0.000000845 19 6 0.000000171 0.000001439 0.000000954 20 6 0.000000043 -0.000000678 -0.000000363 21 6 -0.000000671 -0.000000993 -0.000000496 22 6 -0.000000630 -0.000000328 -0.000000111 23 6 0.000000017 0.000000792 0.000000451 24 6 0.000000820 0.000001133 0.000000559 25 6 0.000000819 0.000000396 0.000000145 26 6 0.000000443 0.000000182 0.000000018 27 6 0.000001188 0.000001252 0.000000556 28 6 0.000001519 0.000001496 0.000000746 29 6 0.000001093 0.000000832 0.000000320 30 6 0.000000454 -0.000000261 -0.000000282 31 6 0.000000113 -0.000000606 -0.000000308 32 1 -0.000003047 0.000003078 0.000002458 33 1 -0.000002306 0.000000631 0.000000843 34 1 0.000000535 0.000000463 0.000000214 35 1 0.000000354 -0.000001993 -0.000001344 36 1 -0.000000665 -0.000003143 -0.000001854 37 1 -0.000001294 -0.000001816 -0.000000959 38 1 -0.000001215 -0.000000605 -0.000000198 39 1 0.000001386 0.000001956 0.000001013 40 1 0.000001329 0.000000721 0.000000205 41 1 0.000001449 0.000001828 0.000000905 42 1 0.000001355 0.000001084 0.000000455 43 1 0.000000138 -0.000000871 -0.000000581 44 1 -0.000001839 -0.000000987 -0.000000402 45 1 -0.000001739 -0.000000611 -0.000000067 46 1 0.000002707 -0.000000453 -0.000000744 47 1 0.000002731 -0.000001961 -0.000001702 48 1 0.000002602 -0.000000999 -0.000001072 ------------------------------------------------------------------- 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 0.000000175 RMS 0.000000040 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= -5.91D-11 DEPred=-7.54D-12 R= 7.84D+00 Trust test= 7.84D+00 RLast= 5.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-2.73357656D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278071D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89459 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59041 D16 0.54157 0.00000 0.00000 0.00000 0.00000 0.54158 D17 1.48099 -0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94594 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10195 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06660 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09438 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14163 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80525 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81010 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27574 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86784 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28465 -0.00000 0.00000 -0.00002 -0.00002 -0.28468 D75 -0.29982 -0.00000 0.00000 -0.00002 -0.00002 -0.29985 D76 2.84391 -0.00000 0.00000 -0.00002 -0.00002 2.84389 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02811 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 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 0.000018 0.000004 NO Predicted change in Energy=-7.256534D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995282 7.984995 6.707001 2 9 0 -2.013256 10.796953 2.824107 3 9 0 2.465007 9.474911 0.055340 4 8 0 1.049351 8.394186 4.508636 5 7 0 1.082627 11.161262 5.094712 6 7 0 2.109826 10.877155 5.921978 7 7 0 2.698286 12.493230 4.451690 8 7 0 -0.529508 7.361454 6.476907 9 7 0 3.814718 4.262527 11.911967 10 6 0 3.050877 11.702732 5.498305 11 6 0 1.451400 12.117211 4.223885 12 6 0 -0.144339 10.404386 5.144985 13 6 0 -0.083827 9.167762 4.205479 14 6 0 -1.387558 8.322384 4.373126 15 6 0 -1.376790 7.100104 3.447924 16 6 0 -1.519749 7.874608 5.800607 17 6 0 -2.201344 7.297038 8.062450 18 6 0 -0.888212 7.035641 7.764945 19 6 0 3.015735 4.734955 11.210631 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089911 6.416695 10.052586 22 6 0 0.857142 5.851894 10.892021 23 6 0 2.034202 5.314798 10.349164 24 6 0 2.251416 5.349801 8.964341 25 6 0 1.294770 5.913918 8.134130 26 6 0 0.063575 9.644275 2.769433 27 6 0 1.204423 9.322828 2.034226 28 6 0 1.351659 9.799484 0.739532 29 6 0 0.395583 10.598719 0.128778 30 6 0 -0.747996 10.925730 0.851695 31 6 0 -0.893003 10.448033 2.145213 32 1 0 4.024822 11.739415 5.967470 33 1 0 0.788530 12.504027 3.463089 34 1 0 0.848974 7.941035 5.352921 35 1 0 -2.242247 8.957263 4.125856 36 1 0 -2.739489 7.104880 8.980151 37 1 0 -0.985584 6.851393 10.484967 38 1 0 0.697386 5.831411 11.965105 39 1 0 3.163165 4.933123 8.548625 40 1 0 1.454055 5.936105 7.061424 41 1 0 1.973108 8.705235 2.482057 42 1 0 0.544974 10.954413 -0.884949 43 1 0 -1.528244 11.547345 0.425290 44 1 0 -0.975346 11.056834 4.874950 45 1 0 -0.275455 10.079374 6.178278 46 1 0 -0.498774 6.482914 3.651685 47 1 0 -2.274101 6.495434 3.601927 48 1 0 -1.346554 7.413053 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893705 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621612 4.241520 4.796238 0.000000 5 N 5.414562 3.856535 5.490904 2.828657 0.000000 6 N 5.919711 5.157814 6.042341 3.047503 1.349156 7 N 7.604428 5.265455 5.337843 4.418641 2.190427 8 N 2.553779 5.229446 7.393939 2.726430 4.352928 9 N 9.344760 12.619557 13.021916 8.917801 10.076300 10 C 7.199900 5.798036 5.910356 3.991495 2.080886 11 C 6.558510 3.963118 5.038443 3.755482 1.344683 12 C 4.052310 3.005568 5.794575 2.422961 1.442510 13 C 4.016605 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900326 2.441730 3.831674 15 C 3.744880 3.802752 5.648782 2.947188 5.025300 16 C 1.735204 4.200381 7.172680 2.922229 4.251204 17 C 1.714895 6.302779 9.520073 4.939671 5.875726 18 C 2.541705 6.310711 8.753978 4.025337 5.294817 19 C 8.183995 11.505319 12.133055 7.885010 9.079581 20 C 3.979910 7.584071 9.423501 4.682785 5.989991 21 C 4.700392 8.668150 10.762213 5.995312 6.961772 22 C 6.075005 9.888581 11.538854 6.873703 7.864415 23 C 6.759513 10.151967 11.111029 6.675652 7.918074 24 C 6.290284 9.249939 9.820003 5.528702 7.079066 25 C 4.972987 7.936209 8.906008 4.399564 6.067757 26 C 5.254927 2.375896 3.627928 2.357818 2.957472 27 C 6.423562 3.626350 2.351210 2.647476 3.572290 28 C 7.602562 4.082040 1.346480 4.033906 4.571040 29 C 7.848728 3.620304 2.356024 4.946771 5.044699 30 C 6.926963 2.346885 3.614200 4.797123 4.627078 31 C 5.594286 1.355584 4.073177 3.684670 3.620960 32 H 7.995276 6.872216 6.520298 4.708735 3.122896 33 H 6.727692 3.342514 4.857867 4.248763 2.133473 34 H 4.075999 4.769018 5.747060 0.978935 3.239000 35 H 2.859139 2.265269 6.244622 3.361279 4.105007 36 H 2.450968 7.214963 10.599815 6.001005 6.794073 37 H 4.426846 8.678268 11.294536 6.499054 7.204672 38 H 6.776532 10.749979 12.579431 7.892441 8.703908 39 H 7.115614 9.692778 9.656664 5.724393 7.419425 40 H 4.911228 7.321540 7.913937 3.566886 5.595371 41 H 6.561539 4.514795 2.592937 2.248800 3.694725 42 H 8.887551 4.508484 2.599922 5.991654 6.007346 43 H 7.369018 2.559814 4.514188 5.767159 5.363694 44 H 4.107645 2.313170 6.129204 3.365008 2.072306 45 H 3.473245 3.845170 6.735420 2.717108 2.046701 46 H 4.221819 4.646447 5.538027 2.604615 5.144909 47 H 3.518576 4.379054 6.626817 3.933537 5.938517 48 H 4.646178 3.474806 4.927619 3.338423 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431048 6.391814 0.000000 9 N 9.085149 11.164525 7.616793 0.000000 10 C 1.321610 1.358165 5.711700 9.852673 0.000000 11 C 2.203357 1.322123 5.622929 11.242239 2.086688 12 C 2.430738 3.595058 3.343920 9.959348 3.466979 13 C 3.268104 4.342754 2.936113 9.932268 4.233656 14 C 4.599728 5.839200 2.466886 10.018994 5.691440 15 C 5.704695 6.833710 3.156093 10.326840 6.707644 16 C 4.712095 6.398676 1.304333 8.879887 5.969635 17 C 5.998754 8.002773 2.305024 7.760158 7.319208 18 C 5.209798 7.322971 1.376178 6.856056 6.514278 19 C 8.155805 10.294410 6.471120 1.163372 9.010095 20 C 5.577826 7.807469 2.454856 5.389419 6.800964 21 C 6.465020 8.721717 3.724419 4.831549 7.651680 22 C 7.178008 9.432657 4.867731 3.509080 8.254511 23 C 7.109537 9.314027 5.075016 2.592271 8.085181 24 C 6.310916 8.461222 4.238822 3.509214 7.280953 25 C 5.494693 7.669261 2.858276 4.832110 6.598625 26 C 3.955461 4.229449 4.394130 11.252565 4.539600 27 C 4.283726 4.257607 5.156638 11.401319 4.590554 28 C 5.347329 4.780145 6.511547 12.710148 5.399594 29 C 6.047919 5.251589 7.185709 13.808743 6.091080 30 C 5.820419 5.224355 6.662942 13.694753 6.051955 31 C 4.844077 4.732867 5.331291 12.482492 5.326508 32 H 2.100660 2.150703 6.337823 9.554321 1.081679 33 H 3.230893 2.150493 6.104620 12.184568 3.146808 34 H 3.245670 4.995463 1.870687 8.083820 4.361178 35 H 5.084544 6.084250 3.317759 10.924785 6.118691 36 H 6.862823 8.894418 3.349041 7.722186 8.172627 37 H 6.827093 9.044426 4.066044 5.637505 8.043339 38 H 7.998369 10.238888 5.828089 3.490270 9.046039 39 H 6.583336 8.611399 4.881049 3.490887 7.425945 40 H 5.112959 7.166220 2.511533 5.648129 6.184429 41 H 4.070502 4.330617 4.901802 10.585481 4.386836 42 H 6.984911 5.956881 8.262009 14.806540 6.898222 43 H 6.625578 5.913557 7.425713 14.613678 6.835787 44 H 3.262949 3.967109 4.052267 10.891599 4.125073 45 H 2.528184 4.201303 2.746054 9.134573 3.763262 46 H 5.591814 6.854568 2.958827 9.579593 6.576970 47 H 6.618227 7.837110 3.472622 10.541174 7.685545 48 H 6.028580 6.809862 4.157301 11.270441 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325133 1.554211 0.000000 14 C 4.741589 2.544817 1.562845 0.000000 15 C 5.811380 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953196 2.505703 1.501892 2.481009 17 C 7.163183 4.732703 4.781183 3.914677 4.691751 18 C 6.620819 4.331971 4.226437 3.661897 4.345058 19 C 10.283943 8.883725 8.850379 8.888763 9.227558 20 C 7.323157 5.299769 5.225424 4.916013 5.463376 21 C 8.297306 6.323700 6.461971 6.129584 6.763480 22 C 9.169045 7.399768 7.522649 7.323796 7.871662 23 C 9.172324 7.598251 7.554882 7.514455 7.902487 24 C 8.301192 6.773178 6.532759 6.569447 6.830688 25 C 7.334534 5.583038 5.284158 5.209678 5.523115 26 C 3.186989 2.502847 1.520204 2.534761 3.001301 27 C 3.558677 3.558898 2.529422 3.631764 3.688049 28 C 4.185991 4.691687 3.804271 4.784155 4.697497 29 C 4.493381 5.048923 4.347064 5.135736 5.137932 30 C 4.198647 4.366754 3.844404 4.425711 4.665961 31 C 3.550107 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596355 7.553061 33 H 1.080664 2.847370 3.527437 4.801007 5.821616 34 H 4.367847 2.664208 1.921353 2.471336 3.047984 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081403 5.685951 5.839992 4.953252 5.697587 37 H 8.536327 6.468914 6.753569 6.299206 7.052295 38 H 10.000316 8.254371 8.482530 8.257729 8.857435 39 H 8.558308 7.242862 6.880264 7.044924 7.164088 40 H 6.801302 5.117922 4.578767 4.582143 4.735605 41 H 3.866229 3.802878 2.723067 3.875150 3.838119 42 H 5.317320 6.094078 5.431388 6.189476 6.109228 43 H 4.861312 5.049463 4.694528 5.099566 5.379331 44 H 2.727156 1.090495 2.193534 2.810509 4.225313 45 H 3.309753 1.091109 2.181672 2.753609 4.188534 46 H 5.989649 4.211117 2.772594 2.166578 1.092407 47 H 6.772781 4.711350 3.507551 2.172200 1.092936 48 H 5.768927 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716914 3.032128 2.500736 3.716767 1.403224 22 C 5.971891 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451130 2.424764 25 C 4.148632 3.760449 2.481928 3.717060 1.403020 26 C 3.850539 6.217348 5.715418 10.201495 6.704822 27 C 4.868683 7.214053 6.515480 10.418054 7.307862 28 C 6.128997 8.515351 7.874787 11.750001 8.692424 29 C 6.577151 8.977098 8.523773 12.808451 9.494578 30 C 5.864867 8.202110 7.933818 12.641160 9.044729 31 C 4.514114 6.830389 6.574635 11.406108 7.713062 32 H 6.760684 7.930246 7.035219 8.807466 7.110777 33 H 5.676589 7.563478 7.156862 11.195684 8.010057 34 H 2.411573 4.130463 3.107316 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824472 2.746864 2.727993 4.584371 2.163250 38 H 6.862316 5.077540 4.648186 2.673236 3.408985 39 H 6.175242 5.882382 4.631241 2.673440 3.409785 40 H 3.767089 4.026926 2.681442 4.593204 2.153046 41 H 4.889045 7.109843 6.235672 9.645632 6.838940 42 H 7.644929 10.048613 9.603721 13.823509 10.567167 43 H 6.510230 8.766093 8.639192 13.541787 9.826111 44 H 3.358538 5.079300 4.952742 9.799783 6.063227 45 H 2.559667 3.873054 3.486731 8.044833 4.416087 46 H 2.756277 4.797541 4.168462 8.517325 5.049755 47 H 2.702843 4.532563 4.420773 9.432605 5.596546 48 H 3.435154 5.726781 5.396694 10.188778 6.502491 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967757 8.999352 8.948746 7.848951 6.649164 27 C 8.626414 9.519902 9.267742 8.056527 6.988395 28 C 10.012710 10.904176 10.626537 9.394505 8.353499 29 C 10.779935 11.772544 11.621583 10.443296 9.318882 30 C 10.267466 11.363469 11.376515 10.290893 9.073313 31 C 8.911969 10.034647 10.110561 9.076334 7.823789 32 H 7.870868 8.303512 8.027299 7.276907 6.788521 33 H 9.013809 9.972192 10.032684 9.142579 8.093481 34 H 5.029112 5.919984 5.767524 4.660868 3.470311 35 H 6.798027 8.064151 8.383623 7.524476 6.151317 36 H 2.940065 4.261569 5.278893 5.290528 4.290616 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173517 8.950667 8.566807 7.304547 6.340152 42 H 11.858484 12.838621 12.658134 11.460023 10.359178 43 H 11.003509 12.152394 12.248222 11.207621 9.956461 44 H 7.008766 8.164224 8.485009 7.726922 6.498097 45 H 5.334783 6.432242 6.740326 6.042854 4.862303 46 H 6.414288 7.393184 7.255115 6.088662 4.861366 47 H 6.810865 7.960169 8.092007 7.109730 5.797919 48 H 7.817831 8.910149 8.888494 7.764000 6.487885 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505319 5.409710 6.183888 6.968708 7.043652 33 H 3.030660 3.512072 3.879359 3.860341 3.416330 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762007 4.048221 5.009260 5.062525 4.102167 36 H 7.271775 8.289729 9.586771 10.019101 9.199822 37 H 8.272266 9.072990 10.446408 11.099582 10.462150 38 H 9.974970 10.538949 11.924226 12.763893 12.310528 39 H 8.074743 8.095899 9.377897 10.519141 10.509579 40 H 5.839961 6.066707 7.409622 8.421515 8.264751 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908927 4.961398 4.031805 45 H 3.453183 4.464927 5.683819 6.108720 5.414064 46 H 3.329986 3.685398 4.785851 5.490956 5.257438 47 H 4.009112 4.748892 5.679453 6.002244 5.433258 48 H 2.665061 3.207687 3.966853 4.283288 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361000 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989125 4.939232 0.000000 35 H 2.822374 7.099864 4.712155 3.477652 0.000000 36 H 7.829594 8.735621 8.487383 5.170398 5.219459 37 H 9.082724 8.330949 9.187302 5.557951 6.815584 38 H 10.966896 9.052512 10.808163 6.942224 8.936791 39 H 9.373922 7.330104 9.424445 4.961405 8.060588 40 H 7.073564 6.440807 7.518546 2.702749 5.604249 41 H 3.371261 5.056075 4.098350 3.176404 4.531535 42 H 3.392062 7.725362 4.622343 6.934255 6.071686 43 H 2.137792 7.847879 3.938389 6.552723 4.573020 44 H 2.798014 5.163448 2.683091 3.642087 2.564055 45 H 4.096692 4.614387 3.792527 2.553047 3.056115 46 H 4.259934 7.311402 6.160074 2.614718 3.063811 47 H 4.433112 8.530625 6.745530 3.861262 2.517165 48 H 3.079325 7.764582 5.621798 3.716569 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726921 2.462430 0.000000 39 H 6.304289 4.964000 4.308053 0.000000 40 H 4.757452 4.302352 4.962821 2.477660 0.000000 41 H 8.185043 8.731389 9.990723 7.242121 5.376626 42 H 11.087236 12.184103 13.834460 11.493615 9.442176 43 H 9.715361 11.115014 13.068767 11.478058 9.187948 44 H 5.965133 7.011285 8.965120 8.253665 6.074909 45 H 4.771747 5.428785 7.244238 6.627711 4.575787 46 H 5.813793 6.860503 8.424264 6.308065 3.967224 47 H 5.432614 7.011649 8.900191 7.514951 5.116651 48 H 6.732037 8.111480 9.907128 8.017530 5.634203 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958045 4.510629 0.000000 45 H 4.539421 7.164354 6.068055 1.773115 0.000000 46 H 3.523768 6.454825 6.092445 4.758596 4.400916 47 H 4.916921 6.925442 6.014078 4.910572 4.845286 48 H 3.563209 5.188125 4.585723 4.419877 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431020139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7886933912 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000009 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2007. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 1433 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2007. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3116 1520. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000310 -0.000002989 -0.000001849 2 9 -0.000000545 -0.000001608 -0.000000996 3 9 0.000002123 0.000002578 0.000001282 4 8 0.000000625 0.000000852 0.000000402 5 7 -0.000002090 0.000000624 0.000000830 6 7 -0.000002300 0.000001475 0.000001235 7 7 -0.000002741 0.000002183 0.000001796 8 7 0.000000392 -0.000000928 -0.000000618 9 7 0.000000129 0.000002063 0.000001262 10 6 -0.000002744 0.000002318 0.000001957 11 6 -0.000002449 0.000001059 0.000001172 12 6 -0.000001351 -0.000000341 -0.000000005 13 6 0.000000060 -0.000000161 -0.000000137 14 6 0.000000766 -0.000001262 -0.000000988 15 6 0.000002268 -0.000001202 -0.000001127 16 6 0.000000432 -0.000001709 -0.000001032 17 6 -0.000000299 -0.000002577 -0.000001587 18 6 0.000000071 -0.000001333 -0.000000873 19 6 0.000000269 0.000001387 0.000001028 20 6 0.000000025 -0.000000613 -0.000000463 21 6 -0.000000697 -0.000001034 -0.000000582 22 6 -0.000000781 -0.000000282 -0.000000055 23 6 0.000000088 0.000000766 0.000000420 24 6 0.000000820 0.000001149 0.000000484 25 6 0.000000726 0.000000486 0.000000147 26 6 0.000000551 0.000000135 0.000000008 27 6 0.000001154 0.000001210 0.000000607 28 6 0.000001432 0.000001570 0.000000715 29 6 0.000001119 0.000000795 0.000000335 30 6 0.000000430 -0.000000272 -0.000000215 31 6 0.000000166 -0.000000539 -0.000000444 32 1 -0.000002996 0.000003070 0.000002445 33 1 -0.000002324 0.000000691 0.000000792 34 1 0.000000575 0.000000449 0.000000182 35 1 0.000000349 -0.000002023 -0.000001318 36 1 -0.000000711 -0.000003107 -0.000001873 37 1 -0.000001280 -0.000001871 -0.000000946 38 1 -0.000001213 -0.000000638 -0.000000163 39 1 0.000001424 0.000001984 0.000001028 40 1 0.000001358 0.000000736 0.000000269 41 1 0.000001459 0.000001814 0.000000917 42 1 0.000001355 0.000001081 0.000000463 43 1 0.000000144 -0.000000873 -0.000000572 44 1 -0.000001848 -0.000001076 -0.000000303 45 1 -0.000001693 -0.000000628 -0.000000136 46 1 0.000002725 -0.000000452 -0.000000739 47 1 0.000002737 -0.000001959 -0.000001695 48 1 0.000002598 -0.000000997 -0.000001061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 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 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= 5.32D-11 DEPred=-7.26D-12 R=-7.33D+00 Trust test=-7.33D+00 RLast= 5.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-3.02237965D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278080D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001930 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 -0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89459 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 -0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 -0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00000 -0.00000 2.59040 D16 0.54158 -0.00000 0.00000 -0.00000 -0.00000 0.54157 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94594 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80525 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81010 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27574 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86784 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00002 0.00002 2.85480 D74 -0.28468 0.00000 0.00000 0.00002 0.00002 -0.28465 D75 -0.29985 0.00000 0.00000 0.00002 0.00002 -0.29982 D76 2.84389 0.00000 0.00000 0.00002 0.00002 2.84391 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02811 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 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=-8.394896D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995287 7.984988 6.706999 2 9 0 -2.013255 10.796961 2.824109 3 9 0 2.464998 9.474903 0.055334 4 8 0 1.049348 8.394184 4.508633 5 7 0 1.082635 11.161255 5.094713 6 7 0 2.109832 10.877144 5.921979 7 7 0 2.698304 12.493209 4.451687 8 7 0 -0.529510 7.361457 6.476907 9 7 0 3.814725 4.262547 11.911973 10 6 0 3.050889 11.702712 5.498304 11 6 0 1.451415 12.117199 4.223882 12 6 0 -0.144335 10.404385 5.144987 13 6 0 -0.083829 9.167763 4.205479 14 6 0 -1.387561 8.322388 4.373127 15 6 0 -1.376800 7.100110 3.447923 16 6 0 -1.519751 7.874609 5.800607 17 6 0 -2.201349 7.297030 8.062447 18 6 0 -0.888214 7.035639 7.764944 19 6 0 3.015740 4.734971 11.210636 20 6 0 0.111599 6.450097 8.664309 21 6 0 -0.089927 6.416667 10.052583 22 6 0 0.857127 5.851871 10.892020 23 6 0 2.034205 5.314809 10.349167 24 6 0 2.251434 5.349840 8.964347 25 6 0 1.294786 5.913953 8.134135 26 6 0 0.063572 9.644276 2.769432 27 6 0 1.204417 9.322824 2.034222 28 6 0 1.351653 9.799480 0.739529 29 6 0 0.395579 10.598719 0.128776 30 6 0 -0.747998 10.925734 0.851696 31 6 0 -0.893005 10.448038 2.145214 32 1 0 4.024835 11.739390 5.967469 33 1 0 0.788548 12.504017 3.463085 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957270 4.125860 36 1 0 -2.739495 7.104869 8.980146 37 1 0 -0.985614 6.851339 10.484962 38 1 0 0.697359 5.831366 11.965102 39 1 0 3.163196 4.933189 8.548635 40 1 0 1.454083 5.936160 7.061432 41 1 0 1.973100 8.705228 2.482052 42 1 0 0.544969 10.954413 -0.884951 43 1 0 -1.528244 11.547352 0.425292 44 1 0 -0.975340 11.056837 4.874955 45 1 0 -0.275450 10.079371 6.178279 46 1 0 -0.498784 6.482918 3.651680 47 1 0 -2.274111 6.495440 3.601929 48 1 0 -1.346567 7.413060 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893712 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621615 4.241520 4.796236 0.000000 5 N 5.414572 3.856538 5.490906 2.828653 0.000000 6 N 5.919718 5.157817 6.042346 3.047501 1.349156 7 N 7.604438 5.265459 5.337838 4.418631 2.190427 8 N 2.553779 5.229448 7.393939 2.726431 4.352923 9 N 9.344762 12.619556 13.021916 8.917801 10.076285 10 C 7.199907 5.798040 5.910358 3.991488 2.080886 11 C 6.558521 3.963121 5.038439 3.755473 1.344683 12 C 4.052320 3.005570 5.794576 2.422959 1.442510 13 C 4.016609 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900325 2.441730 3.831674 15 C 3.744874 3.802753 5.648779 2.947190 5.025300 16 C 1.735205 4.200385 7.172679 2.922230 4.251205 17 C 1.714895 6.302784 9.520073 4.939674 5.875733 18 C 2.541705 6.310714 8.753978 4.025340 5.294817 19 C 8.183997 11.505319 12.133055 7.885010 9.079567 20 C 3.979910 7.584073 9.423501 4.682787 5.989986 21 C 4.700391 8.668161 10.762223 5.995324 6.961788 22 C 6.075004 9.888589 11.538863 6.873713 7.864425 23 C 6.759514 10.151967 11.111029 6.675653 7.918062 24 C 6.290286 9.249931 9.819993 5.528691 7.079032 25 C 4.972989 7.936201 8.905997 4.399552 6.067724 26 C 5.254930 2.375896 3.627928 2.357817 2.957473 27 C 6.423563 3.626350 2.351210 2.647475 3.572291 28 C 7.602563 4.082040 1.346480 4.033905 4.571043 29 C 7.848731 3.620304 2.356024 4.946770 5.044702 30 C 6.926967 2.346885 3.614200 4.797122 4.627081 31 C 5.594291 1.355583 4.073177 3.684670 3.620963 32 H 7.995283 6.872220 6.520301 4.708728 3.122896 33 H 6.727705 3.342518 4.857858 4.248754 2.133473 34 H 4.076003 4.769019 5.747059 0.978935 3.238994 35 H 2.859139 2.265272 6.244622 3.361279 4.105007 36 H 2.450966 7.214968 10.599815 6.001008 6.794081 37 H 4.426844 8.678287 11.294554 6.499074 7.204708 38 H 6.776530 10.749991 12.579446 7.892456 8.703930 39 H 7.115617 9.692764 9.656645 5.724374 7.419374 40 H 4.911232 7.321525 7.913915 3.566858 5.595317 41 H 6.561539 4.514795 2.592937 2.248799 3.694725 42 H 8.887553 4.508484 2.599922 5.991653 6.007350 43 H 7.369023 2.559813 4.514188 5.767159 5.363698 44 H 4.107655 2.313174 6.129207 3.365007 2.072307 45 H 3.473255 3.845173 6.735420 2.717105 2.046700 46 H 4.221814 4.646447 5.538021 2.604616 5.144907 47 H 3.518566 4.379056 6.626815 3.933538 5.938516 48 H 4.646172 3.474806 4.927618 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431042 6.391806 0.000000 9 N 9.085129 11.164500 7.616794 0.000000 10 C 1.321610 1.358164 5.711692 9.852647 0.000000 11 C 2.203357 1.322123 5.622924 11.242221 2.086688 12 C 2.430738 3.595059 3.343918 9.959339 3.466979 13 C 3.268105 4.342750 2.936113 9.932266 4.233654 14 C 4.599727 5.839197 2.466887 10.018996 5.691438 15 C 5.704695 6.833706 3.156097 10.326850 6.707641 16 C 4.712093 6.398675 1.304333 8.879888 5.969633 17 C 5.998759 8.002779 2.305024 7.760159 7.319213 18 C 5.209795 7.322968 1.376178 6.856057 6.514274 19 C 8.155786 10.294388 6.471121 1.163372 9.010071 20 C 5.577818 7.807460 2.454857 5.389420 6.800954 21 C 6.465036 8.721734 3.724422 4.831549 7.651696 22 C 7.178018 9.432666 4.867733 3.509080 8.254520 23 C 7.109521 9.314008 5.075017 2.592271 8.085161 24 C 6.310874 8.461177 4.238821 3.509214 7.280904 25 C 5.494652 7.669218 2.858273 4.832111 6.598579 26 C 3.955464 4.229446 4.394130 11.252564 4.539600 27 C 4.283730 4.257602 5.156638 11.401319 4.590555 28 C 5.347334 4.780142 6.511547 12.710148 5.399596 29 C 6.047924 5.251589 7.185710 13.808742 6.091084 30 C 5.820423 5.224357 6.662943 13.694752 6.051959 31 C 4.844080 4.732868 5.331292 12.482491 5.326511 32 H 2.100660 2.150703 6.337814 9.554290 1.081679 33 H 3.230893 2.150493 6.104616 12.184551 3.146807 34 H 3.245663 4.995451 1.870689 8.083821 4.361168 35 H 5.084543 6.084250 3.317759 10.924785 6.118691 36 H 6.862829 8.894426 3.349041 7.722188 8.172633 37 H 6.827130 9.044466 4.066049 5.637504 8.043379 38 H 7.998393 10.238913 5.828093 3.490270 9.046064 39 H 6.583273 8.611330 4.881047 3.490888 7.425872 40 H 5.112893 7.166153 2.511529 5.648129 6.184358 41 H 4.070505 4.330610 4.901800 10.585481 4.386835 42 H 6.984917 5.956882 8.262009 14.806540 6.898227 43 H 6.625583 5.913561 7.425715 14.613677 6.835792 44 H 3.262949 3.967112 4.052265 10.891589 4.125075 45 H 2.528181 4.201303 2.746049 9.134562 3.763261 46 H 5.591812 6.854560 2.958832 9.579606 6.576964 47 H 6.618226 7.837106 3.472624 10.541184 7.685542 48 H 6.028582 6.809859 4.157305 11.270452 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325130 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811376 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953198 2.505704 1.501892 2.481009 17 C 7.163190 4.732710 4.781186 3.914677 4.691747 18 C 6.620818 4.331972 4.226439 3.661898 4.345060 19 C 10.283926 8.883717 8.850378 8.888765 9.227567 20 C 7.323151 5.299766 5.225425 4.916014 5.463380 21 C 8.297322 6.323714 6.461981 6.129588 6.763481 22 C 9.169055 7.399777 7.522657 7.323799 7.871664 23 C 9.172310 7.598244 7.554881 7.514457 7.902494 24 C 8.301155 6.773156 6.532749 6.569446 6.830699 25 C 7.334499 5.583015 5.284146 5.209676 5.523126 26 C 3.186986 2.502848 1.520204 2.534761 3.001300 27 C 3.558672 3.558898 2.529422 3.631763 3.688047 28 C 4.185987 4.691689 3.804271 4.784154 4.697495 29 C 4.493380 5.048924 4.347065 5.135736 5.137931 30 C 4.198648 4.366756 3.844404 4.425712 4.665961 31 C 3.550108 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596352 7.553058 33 H 1.080664 2.847370 3.527433 4.801006 5.821613 34 H 4.367837 2.664205 1.921353 2.471337 3.047987 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081412 5.685958 5.839995 4.953252 5.697583 37 H 8.536364 6.468944 6.753588 6.299212 7.052293 38 H 10.000339 8.254388 8.482544 8.257733 8.857436 39 H 8.558252 7.242829 6.880246 7.044922 7.164102 40 H 6.801245 5.117883 4.578743 4.582140 4.735622 41 H 3.866222 3.802878 2.723067 3.875149 3.838117 42 H 5.317320 6.094080 5.431388 6.189476 6.109226 43 H 4.861315 5.049465 4.694528 5.099568 5.379331 44 H 2.727160 1.090495 2.193534 2.810511 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989642 4.211117 2.772593 2.166578 1.092407 47 H 6.772779 4.711350 3.507551 2.172200 1.092936 48 H 5.768925 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692691 0.000000 20 C 3.590449 2.535598 1.466745 4.226048 0.000000 21 C 4.716916 3.032125 2.500736 3.716767 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314474 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760037 2.451131 2.424764 25 C 4.148632 3.760452 2.481929 3.717061 1.403020 26 C 3.850540 6.217350 5.715420 10.201495 6.704823 27 C 4.868683 7.214054 6.515481 10.418054 7.307862 28 C 6.128997 8.515352 7.874788 11.750001 8.692424 29 C 6.577152 8.977100 8.523774 12.808450 9.494579 30 C 5.864869 8.202113 7.933820 12.641159 9.044730 31 C 4.514116 6.830393 6.574637 11.406107 7.713063 32 H 6.760681 7.930250 7.035214 8.807438 7.110765 33 H 5.676590 7.563487 7.156863 11.195669 8.010052 34 H 2.411574 4.130466 3.107319 7.020440 3.705661 35 H 2.121070 4.272563 4.332322 9.781019 5.694211 36 H 3.491381 1.081063 2.215569 6.611674 2.942314 37 H 4.824476 2.746858 2.727994 4.584370 2.163250 38 H 6.862318 5.077538 4.648187 2.673236 3.408985 39 H 6.175241 5.882386 4.631241 2.673441 3.409786 40 H 3.767088 4.026932 2.681443 4.593204 2.153046 41 H 4.889043 7.109842 6.235672 9.645632 6.838940 42 H 7.644930 10.048614 9.603723 13.823508 10.567167 43 H 6.510232 8.766097 8.639195 13.541786 9.826112 44 H 3.358540 5.079307 4.952743 9.799773 6.063224 45 H 2.559668 3.873061 3.486731 8.044822 4.416082 46 H 2.756278 4.797539 4.168465 8.517337 5.049762 47 H 2.702841 4.532556 4.420772 9.432614 5.596548 48 H 3.435153 5.726778 5.396695 10.188787 6.502496 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410826 1.386597 0.000000 26 C 7.967767 8.999361 8.948746 7.848942 6.649153 27 C 8.626424 9.519910 9.267742 8.056517 6.988384 28 C 10.012720 10.904185 10.626538 9.394495 8.353488 29 C 10.779945 11.772553 11.621583 10.443287 9.318872 30 C 10.267476 11.363477 11.376515 10.290884 9.073304 31 C 8.911979 10.034656 10.110561 9.076325 7.823780 32 H 7.870883 8.303520 8.027274 7.276852 6.788471 33 H 9.013825 9.972202 10.032672 9.142547 8.093450 34 H 5.029123 5.919993 5.767524 4.660859 3.470300 35 H 6.798030 8.064153 8.383623 7.524473 6.151315 36 H 2.940060 4.261567 5.278896 5.290533 4.290622 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173527 8.950676 8.566807 7.304536 6.340140 42 H 11.858494 12.838630 12.658134 11.460014 10.359169 43 H 11.003519 12.152402 12.248222 11.207612 9.956453 44 H 7.008778 8.164231 8.485001 7.726901 6.498075 45 H 5.334797 6.432250 6.740317 6.042829 4.862276 46 H 6.414291 7.393189 7.255126 6.088678 4.861381 47 H 6.810860 7.960167 8.092014 7.109745 5.797934 48 H 7.817833 8.910153 8.888502 7.764011 6.487896 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505319 5.409711 6.183891 6.968713 7.043657 33 H 3.030654 3.512063 3.879351 3.860337 3.416329 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062526 4.102169 36 H 7.271777 8.289730 9.586772 10.019103 9.199825 37 H 8.272285 9.073008 10.446426 11.099601 10.462169 38 H 9.974984 10.538963 11.924241 12.763907 12.310541 39 H 8.074725 8.095880 9.377879 10.519123 10.509562 40 H 5.839940 6.066684 7.409601 8.421496 8.264734 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740054 3.978430 4.908930 4.961402 4.031809 45 H 3.453184 4.464927 5.683819 6.108722 5.414066 46 H 3.329983 3.685394 4.785846 5.490952 5.257436 47 H 4.009112 4.748890 5.679452 6.002244 5.433259 48 H 2.665062 3.207687 3.966852 4.283287 3.885555 31 32 33 34 35 31 C 0.000000 32 H 6.361003 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989115 4.939224 0.000000 35 H 2.822376 7.099864 4.712157 3.477652 0.000000 36 H 7.829598 8.735626 8.487394 5.170402 5.219458 37 H 9.082743 8.330990 9.187338 5.557969 6.815590 38 H 10.966909 9.052538 10.808186 6.942237 8.936794 39 H 9.373906 7.330021 9.424394 4.961388 8.060584 40 H 7.073546 6.440729 7.518496 2.702720 5.604245 41 H 3.371261 5.056074 4.098340 3.176402 4.531535 42 H 3.392062 7.725368 4.622340 6.934254 6.071688 43 H 2.137792 7.847884 3.938391 6.552724 4.573022 44 H 2.798017 5.163449 2.683097 3.642085 2.564057 45 H 4.096693 4.614385 3.792529 2.553043 3.056115 46 H 4.259932 7.311395 6.160067 2.614722 3.063811 47 H 4.433114 8.530621 6.745528 3.861264 2.517166 48 H 3.079325 7.764581 5.621794 3.716573 2.482325 36 37 38 39 40 36 H 0.000000 37 H 2.324833 0.000000 38 H 4.726916 2.462429 0.000000 39 H 6.304297 4.963999 4.308053 0.000000 40 H 4.757461 4.302352 4.962821 2.477659 0.000000 41 H 8.185043 8.731407 9.990737 7.242101 5.376601 42 H 11.087238 12.184122 13.834474 11.493597 9.442158 43 H 9.715365 11.115033 13.068780 11.478042 9.187932 44 H 5.965139 7.011312 8.965135 8.253633 6.074875 45 H 4.771755 5.428817 7.244255 6.627674 4.575745 46 H 5.813791 6.860502 8.424266 6.308084 3.967246 47 H 5.432606 7.011636 8.900185 7.514974 5.116677 48 H 6.732032 8.111479 9.907130 8.017544 5.634217 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510633 0.000000 45 H 4.539420 7.164356 6.068057 1.773115 0.000000 46 H 3.523763 6.454820 6.092443 4.758597 4.400916 47 H 4.916918 6.925441 6.014079 4.910574 4.845285 48 H 3.563209 5.188124 4.585722 4.419879 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432208856 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888122638 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000010 -0.000007 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3498 3327. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2427 95. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000106 -0.000003057 -0.000001911 2 9 -0.000000487 -0.000001647 -0.000000894 3 9 0.000002083 0.000002599 0.000001296 4 8 0.000000619 0.000000638 0.000000318 5 7 -0.000002040 0.000000724 0.000000709 6 7 -0.000002199 0.000001431 0.000001359 7 7 -0.000002945 0.000002119 0.000001907 8 7 0.000000511 -0.000000842 -0.000000637 9 7 0.000000135 0.000002058 0.000001255 10 6 -0.000002719 0.000002319 0.000001866 11 6 -0.000002312 0.000001234 0.000001073 12 6 -0.000001534 -0.000000400 0.000000030 13 6 0.000000221 -0.000000186 -0.000000128 14 6 0.000000741 -0.000001381 -0.000000923 15 6 0.000002344 -0.000001143 -0.000001124 16 6 0.000000285 -0.000001535 -0.000001155 17 6 -0.000000432 -0.000002489 -0.000001500 18 6 -0.000000025 -0.000001407 -0.000000884 19 6 0.000000091 0.000001486 0.000000887 20 6 0.000000060 -0.000000689 -0.000000346 21 6 -0.000000673 -0.000000991 -0.000000508 22 6 -0.000000569 -0.000000358 -0.000000124 23 6 0.000000043 0.000000778 0.000000454 24 6 0.000000818 0.000001127 0.000000630 25 6 0.000000818 0.000000396 0.000000155 26 6 0.000000437 0.000000177 0.000000023 27 6 0.000001185 0.000001254 0.000000556 28 6 0.000001513 0.000001500 0.000000743 29 6 0.000001089 0.000000831 0.000000328 30 6 0.000000457 -0.000000264 -0.000000281 31 6 0.000000139 -0.000000613 -0.000000326 32 1 -0.000003044 0.000003080 0.000002457 33 1 -0.000002323 0.000000646 0.000000821 34 1 0.000000531 0.000000458 0.000000219 35 1 0.000000352 -0.000001993 -0.000001345 36 1 -0.000000667 -0.000003142 -0.000001853 37 1 -0.000001293 -0.000001815 -0.000000957 38 1 -0.000001215 -0.000000603 -0.000000198 39 1 0.000001378 0.000001959 0.000001016 40 1 0.000001329 0.000000720 0.000000207 41 1 0.000001450 0.000001828 0.000000905 42 1 0.000001355 0.000001084 0.000000456 43 1 0.000000139 -0.000000872 -0.000000581 44 1 -0.000001837 -0.000000988 -0.000000401 45 1 -0.000001739 -0.000000612 -0.000000078 46 1 0.000002707 -0.000000454 -0.000000744 47 1 0.000002728 -0.000001964 -0.000001702 48 1 0.000002602 -0.000000999 -0.000001073 ------------------------------------------------------------------- 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 0.000000168 RMS 0.000000039 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= -8.64D-12 DEPred=-8.39D-12 R= 1.03D+00 Trust test= 1.03D+00 RLast= 5.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-2.71438695D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278071D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89459 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59041 D16 0.54157 0.00000 0.00000 0.00000 0.00000 0.54158 D17 1.48099 0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70724 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94594 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11688 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14163 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33833 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80525 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81010 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27574 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86784 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85480 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28465 -0.00000 0.00000 -0.00002 -0.00002 -0.28467 D75 -0.29982 -0.00000 0.00000 -0.00002 -0.00002 -0.29985 D76 2.84391 -0.00000 0.00000 -0.00002 -0.00002 2.84389 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02811 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.559790D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995282 7.984994 6.707001 2 9 0 -2.013256 10.796953 2.824107 3 9 0 2.465006 9.474911 0.055339 4 8 0 1.049351 8.394186 4.508636 5 7 0 1.082628 11.161261 5.094712 6 7 0 2.109827 10.877154 5.921978 7 7 0 2.698288 12.493228 4.451691 8 7 0 -0.529508 7.361454 6.476907 9 7 0 3.814719 4.262528 11.911968 10 6 0 3.050878 11.702730 5.498306 11 6 0 1.451402 12.117210 4.223885 12 6 0 -0.144338 10.404386 5.144985 13 6 0 -0.083827 9.167762 4.205479 14 6 0 -1.387558 8.322384 4.373126 15 6 0 -1.376791 7.100105 3.447924 16 6 0 -1.519749 7.874608 5.800607 17 6 0 -2.201345 7.297037 8.062450 18 6 0 -0.888212 7.035641 7.764945 19 6 0 3.015736 4.734956 11.210632 20 6 0 0.111600 6.450096 8.664308 21 6 0 -0.089912 6.416693 10.052586 22 6 0 0.857141 5.851893 10.892021 23 6 0 2.034202 5.314799 10.349164 24 6 0 2.251417 5.349803 8.964341 25 6 0 1.294771 5.913920 8.134131 26 6 0 0.063575 9.644275 2.769433 27 6 0 1.204422 9.322827 2.034225 28 6 0 1.351659 9.799484 0.739532 29 6 0 0.395583 10.598719 0.128778 30 6 0 -0.747997 10.925730 0.851695 31 6 0 -0.893003 10.448033 2.145214 32 1 0 4.024823 11.739413 5.967471 33 1 0 0.788531 12.504026 3.463089 34 1 0 0.848974 7.941035 5.352921 35 1 0 -2.242247 8.957264 4.125856 36 1 0 -2.739489 7.104878 8.980150 37 1 0 -0.985586 6.851390 10.484966 38 1 0 0.697384 5.831409 11.965105 39 1 0 3.163167 4.933127 8.548626 40 1 0 1.454056 5.936108 7.061425 41 1 0 1.973107 8.705234 2.482056 42 1 0 0.544974 10.954413 -0.884949 43 1 0 -1.528244 11.547345 0.425290 44 1 0 -0.975345 11.056834 4.874950 45 1 0 -0.275455 10.079374 6.178278 46 1 0 -0.498775 6.482915 3.651684 47 1 0 -2.274102 6.495434 3.601927 48 1 0 -1.346555 7.413053 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893706 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621613 4.241520 4.796238 0.000000 5 N 5.414563 3.856535 5.490904 2.828657 0.000000 6 N 5.919712 5.157814 6.042341 3.047503 1.349156 7 N 7.604429 5.265455 5.337843 4.418641 2.190427 8 N 2.553779 5.229446 7.393939 2.726430 4.352927 9 N 9.344761 12.619557 13.021916 8.917801 10.076299 10 C 7.199900 5.798036 5.910357 3.991494 2.080886 11 C 6.558512 3.963118 5.038444 3.755481 1.344683 12 C 4.052312 3.005568 5.794575 2.422961 1.442510 13 C 4.016606 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900326 2.441730 3.831674 15 C 3.744880 3.802752 5.648782 2.947188 5.025300 16 C 1.735204 4.200381 7.172680 2.922229 4.251204 17 C 1.714895 6.302779 9.520073 4.939671 5.875727 18 C 2.541705 6.310711 8.753978 4.025337 5.294817 19 C 8.183995 11.505319 12.133055 7.885010 9.079580 20 C 3.979910 7.584071 9.423501 4.682785 5.989991 21 C 4.700392 8.668151 10.762213 5.995313 6.961773 22 C 6.075004 9.888581 11.538854 6.873704 7.864415 23 C 6.759513 10.151966 11.111029 6.675652 7.918073 24 C 6.290284 9.249938 9.820002 5.528701 7.079063 25 C 4.972987 7.936208 8.906008 4.399564 6.067755 26 C 5.254927 2.375896 3.627928 2.357818 2.957472 27 C 6.423562 3.626350 2.351210 2.647476 3.572290 28 C 7.602562 4.082040 1.346480 4.033906 4.571040 29 C 7.848729 3.620304 2.356024 4.946771 5.044700 30 C 6.926963 2.346885 3.614200 4.797123 4.627078 31 C 5.594286 1.355584 4.073177 3.684670 3.620961 32 H 7.995277 6.872217 6.520299 4.708735 3.122896 33 H 6.727694 3.342515 4.857866 4.248763 2.133473 34 H 4.076000 4.769018 5.747061 0.978935 3.239000 35 H 2.859139 2.265269 6.244622 3.361279 4.105007 36 H 2.450968 7.214964 10.599815 6.001005 6.794074 37 H 4.426846 8.678268 11.294537 6.499055 7.204674 38 H 6.776531 10.749979 12.579432 7.892442 8.703909 39 H 7.115614 9.692777 9.656663 5.724392 7.419421 40 H 4.911228 7.321539 7.913936 3.566884 5.595368 41 H 6.561539 4.514795 2.592937 2.248800 3.694725 42 H 8.887551 4.508484 2.599922 5.991654 6.007347 43 H 7.369018 2.559814 4.514188 5.767159 5.363694 44 H 4.107646 2.313170 6.129204 3.365008 2.072306 45 H 3.473246 3.845170 6.735420 2.717108 2.046701 46 H 4.221818 4.646447 5.538026 2.604615 5.144909 47 H 3.518575 4.379054 6.626817 3.933537 5.938517 48 H 4.646177 3.474806 4.927619 3.338423 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431047 6.391813 0.000000 9 N 9.085148 11.164523 7.616793 0.000000 10 C 1.321610 1.358164 5.711699 9.852671 0.000000 11 C 2.203357 1.322123 5.622929 11.242238 2.086688 12 C 2.430738 3.595059 3.343920 9.959347 3.466979 13 C 3.268104 4.342754 2.936113 9.932267 4.233656 14 C 4.599728 5.839200 2.466886 10.018994 5.691440 15 C 5.704695 6.833710 3.156094 10.326841 6.707644 16 C 4.712094 6.398676 1.304333 8.879887 5.969635 17 C 5.998755 8.002774 2.305024 7.760158 7.319209 18 C 5.209797 7.322970 1.376178 6.856057 6.514277 19 C 8.155803 10.294409 6.471120 1.163372 9.010093 20 C 5.577825 7.807468 2.454856 5.389419 6.800963 21 C 6.465020 8.721718 3.724419 4.831549 7.651681 22 C 7.178008 9.432657 4.867731 3.509080 8.254511 23 C 7.109535 9.314025 5.075016 2.592271 8.085180 24 C 6.310913 8.461219 4.238822 3.509214 7.280949 25 C 5.494691 7.669258 2.858275 4.832110 6.598622 26 C 3.955462 4.229449 4.394130 11.252565 4.539600 27 C 4.283726 4.257607 5.156638 11.401319 4.590555 28 C 5.347330 4.780145 6.511547 12.710148 5.399595 29 C 6.047919 5.251590 7.185709 13.808743 6.091081 30 C 5.820419 5.224356 6.662942 13.694753 6.051956 31 C 4.844077 4.732867 5.331291 12.482492 5.326509 32 H 2.100660 2.150703 6.337822 9.554318 1.081679 33 H 3.230893 2.150493 6.104619 12.184566 3.146808 34 H 3.245669 4.995462 1.870687 8.083820 4.361178 35 H 5.084544 6.084250 3.317759 10.924785 6.118691 36 H 6.862824 8.894419 3.349041 7.722186 8.172627 37 H 6.827094 9.044428 4.066044 5.637505 8.043340 38 H 7.998370 10.238889 5.828089 3.490270 9.046040 39 H 6.583332 8.611395 4.881049 3.490887 7.425940 40 H 5.112955 7.166216 2.511533 5.648129 6.184425 41 H 4.070502 4.330617 4.901801 10.585481 4.386837 42 H 6.984912 5.956882 8.262009 14.806540 6.898223 43 H 6.625579 5.913558 7.425713 14.613678 6.835788 44 H 3.262949 3.967109 4.052267 10.891599 4.125073 45 H 2.528184 4.201303 2.746054 9.134573 3.763262 46 H 5.591814 6.854567 2.958827 9.579594 6.576970 47 H 6.618227 7.837110 3.472622 10.541176 7.685545 48 H 6.028580 6.809862 4.157301 11.270442 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325133 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811380 3.913723 2.553596 1.532997 0.000000 16 C 5.414191 2.953196 2.505704 1.501892 2.481009 17 C 7.163184 4.732704 4.781184 3.914677 4.691750 18 C 6.620819 4.331971 4.226437 3.661897 4.345058 19 C 10.283941 8.883725 8.850379 8.888764 9.227559 20 C 7.323156 5.299769 5.225424 4.916013 5.463377 21 C 8.297307 6.323701 6.461971 6.129585 6.763480 22 C 9.169045 7.399768 7.522649 7.323796 7.871662 23 C 9.172323 7.598251 7.554881 7.514456 7.902487 24 C 8.301189 6.773177 6.532759 6.569447 6.830689 25 C 7.334532 5.583037 5.284157 5.209678 5.523116 26 C 3.186989 2.502847 1.520204 2.534761 3.001301 27 C 3.558677 3.558898 2.529422 3.631764 3.688049 28 C 4.185991 4.691687 3.804271 4.784155 4.697496 29 C 4.493381 5.048923 4.347064 5.135736 5.137932 30 C 4.198647 4.366754 3.844404 4.425712 4.665961 31 C 3.550107 3.092092 2.557060 3.118744 3.624876 32 H 3.131345 4.454289 5.157423 6.596355 7.553061 33 H 1.080664 2.847370 3.527437 4.801007 5.821617 34 H 4.367846 2.664208 1.921353 2.471336 3.047984 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081404 5.685952 5.839993 4.953252 5.697587 37 H 8.536329 6.468916 6.753570 6.299206 7.052295 38 H 10.000317 8.254372 8.482531 8.257729 8.857436 39 H 8.558304 7.242860 6.880263 7.044924 7.164089 40 H 6.801298 5.117920 4.578765 4.582143 4.735607 41 H 3.866229 3.802878 2.723067 3.875150 3.838119 42 H 5.317320 6.094078 5.431388 6.189476 6.109228 43 H 4.861312 5.049463 4.694528 5.099566 5.379331 44 H 2.727157 1.090495 2.193534 2.810510 4.225313 45 H 3.309753 1.091109 2.181672 2.753608 4.188534 46 H 5.989649 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768927 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716914 3.032127 2.500736 3.716767 1.403224 22 C 5.971891 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942896 3.760036 2.451131 2.424764 25 C 4.148632 3.760449 2.481928 3.717060 1.403020 26 C 3.850539 6.217348 5.715418 10.201495 6.704822 27 C 4.868683 7.214054 6.515481 10.418054 7.307862 28 C 6.128997 8.515351 7.874787 11.750001 8.692424 29 C 6.577151 8.977098 8.523773 12.808451 9.494578 30 C 5.864867 8.202110 7.933818 12.641160 9.044729 31 C 4.514114 6.830389 6.574635 11.406108 7.713062 32 H 6.760684 7.930247 7.035219 8.807464 7.110776 33 H 5.676589 7.563479 7.156862 11.195683 8.010056 34 H 2.411573 4.130463 3.107316 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824472 2.746863 2.727993 4.584371 2.163250 38 H 6.862316 5.077540 4.648186 2.673236 3.408985 39 H 6.175242 5.882382 4.631241 2.673440 3.409785 40 H 3.767089 4.026926 2.681442 4.593205 2.153046 41 H 4.889045 7.109843 6.235672 9.645632 6.838940 42 H 7.644929 10.048613 9.603721 13.823509 10.567167 43 H 6.510230 8.766093 8.639192 13.541787 9.826111 44 H 3.358538 5.079301 4.952742 9.799782 6.063227 45 H 2.559667 3.873055 3.486731 8.044832 4.416087 46 H 2.756277 4.797540 4.168463 8.517326 5.049756 47 H 2.702843 4.532563 4.420773 9.432606 5.596546 48 H 3.435154 5.726781 5.396694 10.188779 6.502492 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967757 8.999352 8.948746 7.848951 6.649163 27 C 8.626414 9.519902 9.267742 8.056527 6.988394 28 C 10.012710 10.904176 10.626537 9.394504 8.353498 29 C 10.779936 11.772545 11.621583 10.443296 9.318882 30 C 10.267467 11.363469 11.376515 10.290892 9.073312 31 C 8.911969 10.034648 10.110560 9.076333 7.823788 32 H 7.870868 8.303512 8.027296 7.276903 6.788518 33 H 9.013809 9.972192 10.032683 9.142577 8.093479 34 H 5.029113 5.919984 5.767524 4.660867 3.470311 35 H 6.798027 8.064151 8.383623 7.524476 6.151317 36 H 2.940064 4.261569 5.278893 5.290528 4.290616 37 H 1.085424 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173517 8.950667 8.566807 7.304546 6.340151 42 H 11.858485 12.838621 12.658134 11.460023 10.359178 43 H 11.003509 12.152395 12.248222 11.207620 9.956461 44 H 7.008767 8.164224 8.485008 7.726921 6.498096 45 H 5.334784 6.432243 6.740325 6.042853 4.862301 46 H 6.414288 7.393184 7.255116 6.088664 4.861367 47 H 6.810865 7.960169 8.092008 7.109731 5.797920 48 H 7.817831 8.910149 8.888495 7.764001 6.487886 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505319 5.409710 6.183888 6.968709 7.043653 33 H 3.030660 3.512071 3.879359 3.860341 3.416330 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762007 4.048221 5.009260 5.062525 4.102167 36 H 7.271775 8.289729 9.586771 10.019101 9.199822 37 H 8.272267 9.072991 10.446409 11.099583 10.462151 38 H 9.974971 10.538950 11.924227 12.763894 12.310528 39 H 8.074742 8.095898 9.377896 10.519140 10.509578 40 H 5.839960 6.066706 7.409621 8.421514 8.264750 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961398 4.031805 45 H 3.453183 4.464927 5.683819 6.108720 5.414064 46 H 3.329986 3.685398 4.785851 5.490956 5.257438 47 H 4.009112 4.748891 5.679453 6.002244 5.433258 48 H 2.665061 3.207687 3.966853 4.283288 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361001 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989125 4.939232 0.000000 35 H 2.822374 7.099864 4.712155 3.477652 0.000000 36 H 7.829595 8.735621 8.487384 5.170398 5.219459 37 H 9.082725 8.330950 9.187304 5.557952 6.815584 38 H 10.966897 9.052513 10.808164 6.942225 8.936791 39 H 9.373921 7.330099 9.424441 4.961404 8.060588 40 H 7.073563 6.440802 7.518543 2.702747 5.604249 41 H 3.371261 5.056075 4.098349 3.176404 4.531535 42 H 3.392062 7.725363 4.622343 6.934255 6.071686 43 H 2.137792 7.847879 3.938389 6.552723 4.573020 44 H 2.798013 5.163448 2.683091 3.642087 2.564055 45 H 4.096692 4.614387 3.792527 2.553047 3.056115 46 H 4.259934 7.311401 6.160074 2.614718 3.063811 47 H 4.433112 8.530625 6.745530 3.861262 2.517165 48 H 3.079325 7.764582 5.621798 3.716569 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324846 0.000000 38 H 4.726921 2.462430 0.000000 39 H 6.304289 4.964000 4.308053 0.000000 40 H 4.757452 4.302352 4.962821 2.477660 0.000000 41 H 8.185043 8.731390 9.990724 7.242120 5.376624 42 H 11.087236 12.184104 13.834461 11.493614 9.442175 43 H 9.715362 11.115015 13.068767 11.478057 9.187947 44 H 5.965134 7.011287 8.965121 8.253663 6.074907 45 H 4.771748 5.428787 7.244239 6.627709 4.575785 46 H 5.813793 6.860503 8.424264 6.308066 3.967226 47 H 5.432614 7.011648 8.900191 7.514953 5.116652 48 H 6.732036 8.111480 9.907128 8.017531 5.634204 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958045 4.510629 0.000000 45 H 4.539421 7.164355 6.068055 1.773115 0.000000 46 H 3.523767 6.454824 6.092445 4.758596 4.400917 47 H 4.916921 6.925441 6.014078 4.910573 4.845286 48 H 3.563209 5.188125 4.585722 4.419877 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8430935260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7886849046 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000010 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1732 1628. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1104 584. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000346 -0.000002979 -0.000001844 2 9 -0.000000556 -0.000001605 -0.000000990 3 9 0.000002126 0.000002577 0.000001281 4 8 0.000000617 0.000000853 0.000000406 5 7 -0.000002007 0.000000601 0.000000894 6 7 -0.000002387 0.000001506 0.000001150 7 7 -0.000002670 0.000002242 0.000001773 8 7 0.000000366 -0.000000928 -0.000000595 9 7 0.000000190 0.000002027 0.000001316 10 6 -0.000002748 0.000002272 0.000002007 11 6 -0.000002561 0.000000987 0.000001186 12 6 -0.000001306 -0.000000297 0.000000002 13 6 0.000000054 -0.000000159 -0.000000137 14 6 0.000000769 -0.000001255 -0.000001010 15 6 0.000002266 -0.000001202 -0.000001130 16 6 0.000000489 -0.000001733 -0.000001010 17 6 -0.000000300 -0.000002579 -0.000001571 18 6 0.000000090 -0.000001316 -0.000000942 19 6 -0.000000005 0.000001549 0.000000789 20 6 0.000000022 -0.000000614 -0.000000470 21 6 -0.000000694 -0.000001039 -0.000000535 22 6 -0.000000638 -0.000000350 -0.000000098 23 6 0.000000205 0.000000698 0.000000510 24 6 0.000000804 0.000001140 0.000000647 25 6 0.000000765 0.000000466 0.000000144 26 6 0.000000547 0.000000130 0.000000014 27 6 0.000001151 0.000001210 0.000000609 28 6 0.000001426 0.000001574 0.000000712 29 6 0.000001119 0.000000795 0.000000337 30 6 0.000000428 -0.000000272 -0.000000211 31 6 0.000000185 -0.000000548 -0.000000461 32 1 -0.000002983 0.000003078 0.000002444 33 1 -0.000002318 0.000000703 0.000000783 34 1 0.000000577 0.000000448 0.000000178 35 1 0.000000345 -0.000002023 -0.000001318 36 1 -0.000000716 -0.000003108 -0.000001868 37 1 -0.000001292 -0.000001863 -0.000000947 38 1 -0.000001230 -0.000000625 -0.000000191 39 1 0.000001392 0.000001998 0.000001016 40 1 0.000001351 0.000000738 0.000000263 41 1 0.000001460 0.000001814 0.000000917 42 1 0.000001355 0.000001081 0.000000463 43 1 0.000000144 -0.000000874 -0.000000571 44 1 -0.000001851 -0.000001084 -0.000000301 45 1 -0.000001698 -0.000000627 -0.000000148 46 1 0.000002727 -0.000000453 -0.000000737 47 1 0.000002736 -0.000001960 -0.000001694 48 1 0.000002599 -0.000000997 -0.000001061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003108 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 0.000000170 RMS 0.000000042 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= -4.50D-11 DEPred=-7.56D-12 R= 5.96D+00 Trust test= 5.96D+00 RLast= 5.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-2.83483202D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278080D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 -0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89459 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14515 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 -0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00000 -0.00000 2.59040 D16 0.54158 -0.00000 0.00000 -0.00000 -0.00000 0.54157 D17 1.48100 0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70724 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94594 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10195 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06660 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09438 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11688 0.00000 0.00000 -0.00000 -0.00000 3.11688 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33833 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80525 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81010 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27574 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86784 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00002 0.00002 2.85479 D74 -0.28467 0.00000 0.00000 0.00002 0.00002 -0.28465 D75 -0.29985 0.00000 0.00000 0.00002 0.00002 -0.29982 D76 2.84389 0.00000 0.00000 0.00002 0.00002 2.84391 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02811 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.426906D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995287 7.984987 6.706999 2 9 0 -2.013255 10.796961 2.824109 3 9 0 2.464997 9.474903 0.055334 4 8 0 1.049348 8.394184 4.508633 5 7 0 1.082635 11.161254 5.094714 6 7 0 2.109832 10.877142 5.921980 7 7 0 2.698305 12.493208 4.451689 8 7 0 -0.529510 7.361457 6.476907 9 7 0 3.814725 4.262549 11.911973 10 6 0 3.050889 11.702711 5.498307 11 6 0 1.451416 12.117198 4.223883 12 6 0 -0.144335 10.404385 5.144986 13 6 0 -0.083829 9.167763 4.205478 14 6 0 -1.387562 8.322388 4.373127 15 6 0 -1.376800 7.100110 3.447923 16 6 0 -1.519751 7.874609 5.800607 17 6 0 -2.201349 7.297029 8.062447 18 6 0 -0.888214 7.035639 7.764944 19 6 0 3.015741 4.734972 11.210636 20 6 0 0.111599 6.450097 8.664308 21 6 0 -0.089926 6.416668 10.052583 22 6 0 0.857128 5.851872 10.892019 23 6 0 2.034205 5.314810 10.349167 24 6 0 2.251434 5.349841 8.964347 25 6 0 1.294786 5.913952 8.134135 26 6 0 0.063572 9.644276 2.769432 27 6 0 1.204417 9.322824 2.034222 28 6 0 1.351653 9.799481 0.739529 29 6 0 0.395579 10.598719 0.128776 30 6 0 -0.747998 10.925734 0.851696 31 6 0 -0.893005 10.448038 2.145214 32 1 0 4.024834 11.739388 5.967471 33 1 0 0.788549 12.504017 3.463086 34 1 0 0.848972 7.941035 5.352918 35 1 0 -2.242250 8.957270 4.125860 36 1 0 -2.739495 7.104868 8.980146 37 1 0 -0.985613 6.851340 10.484962 38 1 0 0.697360 5.831367 11.965101 39 1 0 3.163196 4.933189 8.548634 40 1 0 1.454083 5.936160 7.061431 41 1 0 1.973100 8.705228 2.482052 42 1 0 0.544969 10.954413 -0.884951 43 1 0 -1.528245 11.547352 0.425292 44 1 0 -0.975340 11.056837 4.874954 45 1 0 -0.275451 10.079371 6.178278 46 1 0 -0.498785 6.482918 3.651679 47 1 0 -2.274111 6.495440 3.601929 48 1 0 -1.346568 7.413060 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893713 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621615 4.241520 4.796236 0.000000 5 N 5.414572 3.856539 5.490906 2.828653 0.000000 6 N 5.919718 5.157818 6.042347 3.047501 1.349156 7 N 7.604438 5.265460 5.337839 4.418631 2.190427 8 N 2.553779 5.229448 7.393939 2.726430 4.352922 9 N 9.344761 12.619556 13.021916 8.917801 10.076283 10 C 7.199907 5.798041 5.910359 3.991487 2.080886 11 C 6.558521 3.963123 5.038439 3.755472 1.344683 12 C 4.052320 3.005570 5.794576 2.422959 1.442509 13 C 4.016609 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900325 2.441730 3.831674 15 C 3.744874 3.802753 5.648780 2.947190 5.025300 16 C 1.735205 4.200385 7.172679 2.922230 4.251205 17 C 1.714895 6.302785 9.520073 4.939674 5.875732 18 C 2.541705 6.310714 8.753977 4.025339 5.294816 19 C 8.183996 11.505318 12.133054 7.885010 9.079565 20 C 3.979910 7.584073 9.423501 4.682787 5.989985 21 C 4.700391 8.668161 10.762222 5.995324 6.961786 22 C 6.075004 9.888589 11.538862 6.873713 7.864423 23 C 6.759514 10.151967 11.111028 6.675652 7.918060 24 C 6.290286 9.249931 9.819993 5.528692 7.079031 25 C 4.972989 7.936201 8.905997 4.399552 6.067723 26 C 5.254930 2.375896 3.627928 2.357817 2.957473 27 C 6.423563 3.626350 2.351210 2.647475 3.572291 28 C 7.602563 4.082040 1.346480 4.033905 4.571043 29 C 7.848731 3.620304 2.356024 4.946770 5.044703 30 C 6.926967 2.346885 3.614200 4.797122 4.627082 31 C 5.594291 1.355584 4.073177 3.684670 3.620964 32 H 7.995282 6.872221 6.520303 4.708728 3.122896 33 H 6.727706 3.342520 4.857858 4.248754 2.133473 34 H 4.076002 4.769019 5.747059 0.978935 3.238994 35 H 2.859139 2.265272 6.244622 3.361279 4.105008 36 H 2.450967 7.214969 10.599815 6.001008 6.794081 37 H 4.426844 8.678286 11.294553 6.499073 7.204706 38 H 6.776530 10.749991 12.579445 7.892456 8.703928 39 H 7.115617 9.692764 9.656645 5.724374 7.419373 40 H 4.911232 7.321525 7.913915 3.566858 5.595316 41 H 6.561539 4.514795 2.592937 2.248799 3.694725 42 H 8.887554 4.508484 2.599922 5.991653 6.007351 43 H 7.369023 2.559813 4.514188 5.767159 5.363699 44 H 4.107656 2.313174 6.129207 3.365007 2.072307 45 H 3.473255 3.845173 6.735420 2.717106 2.046700 46 H 4.221814 4.646446 5.538021 2.604616 5.144907 47 H 3.518566 4.379056 6.626815 3.933538 5.938516 48 H 4.646172 3.474806 4.927618 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431040 6.391805 0.000000 9 N 9.085126 11.164497 7.616794 0.000000 10 C 1.321610 1.358165 5.711690 9.852643 0.000000 11 C 2.203357 1.322124 5.622923 11.242218 2.086688 12 C 2.430738 3.595059 3.343918 9.959338 3.466979 13 C 3.268104 4.342750 2.936113 9.932266 4.233654 14 C 4.599726 5.839197 2.466887 10.018996 5.691438 15 C 5.704694 6.833706 3.156097 10.326850 6.707641 16 C 4.712092 6.398675 1.304333 8.879888 5.969632 17 C 5.998757 8.002779 2.305024 7.760159 7.319211 18 C 5.209793 7.322967 1.376178 6.856057 6.514272 19 C 8.155783 10.294384 6.471121 1.163372 9.010067 20 C 5.577816 7.807458 2.454857 5.389419 6.800952 21 C 6.465033 8.721731 3.724422 4.831549 7.651693 22 C 7.178015 9.432663 4.867733 3.509079 8.254516 23 C 7.109518 9.314005 5.075017 2.592271 8.085157 24 C 6.310872 8.461175 4.238821 3.509214 7.280901 25 C 5.494650 7.669217 2.858273 4.832110 6.598577 26 C 3.955465 4.229447 4.394130 11.252564 4.539601 27 C 4.283730 4.257603 5.156638 11.401318 4.590556 28 C 5.347335 4.780143 6.511547 12.710147 5.399598 29 C 6.047925 5.251591 7.185710 13.808742 6.091086 30 C 5.820424 5.224359 6.662943 13.694751 6.051961 31 C 4.844081 4.732870 5.331292 12.482491 5.326513 32 H 2.100660 2.150703 6.337812 9.554285 1.081679 33 H 3.230893 2.150493 6.104615 12.184549 3.146808 34 H 3.245662 4.995450 1.870688 8.083820 4.361167 35 H 5.084543 6.084251 3.317759 10.924785 6.118691 36 H 6.862827 8.894426 3.349041 7.722188 8.172632 37 H 6.827127 9.044464 4.066049 5.637504 8.043375 38 H 7.998389 10.238910 5.828092 3.490270 9.046060 39 H 6.583272 8.611328 4.881047 3.490887 7.425869 40 H 5.112892 7.166152 2.511529 5.648129 6.184356 41 H 4.070506 4.330610 4.901800 10.585480 4.386835 42 H 6.984918 5.956884 8.262009 14.806540 6.898229 43 H 6.625584 5.913564 7.425715 14.613676 6.835794 44 H 3.262949 3.967112 4.052265 10.891589 4.125074 45 H 2.528181 4.201303 2.746049 9.134562 3.763261 46 H 5.591812 6.854559 2.958832 9.579607 6.576964 47 H 6.618226 7.837106 3.472624 10.541185 7.685541 48 H 6.028582 6.809859 4.157305 11.270452 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325130 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811377 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953198 2.505704 1.501892 2.481009 17 C 7.163190 4.732710 4.781186 3.914677 4.691747 18 C 6.620817 4.331972 4.226438 3.661898 4.345060 19 C 10.283923 8.883717 8.850378 8.888765 9.227567 20 C 7.323149 5.299766 5.225425 4.916014 5.463380 21 C 8.297320 6.323714 6.461981 6.129588 6.763481 22 C 9.169053 7.399776 7.522656 7.323799 7.871665 23 C 9.172308 7.598244 7.554881 7.514457 7.902495 24 C 8.301153 6.773156 6.532749 6.569446 6.830700 25 C 7.334498 5.583016 5.284146 5.209677 5.523126 26 C 3.186987 2.502848 1.520204 2.534761 3.001300 27 C 3.558672 3.558898 2.529422 3.631763 3.688047 28 C 4.185988 4.691689 3.804271 4.784154 4.697495 29 C 4.493381 5.048924 4.347065 5.135736 5.137931 30 C 4.198650 4.366756 3.844404 4.425712 4.665961 31 C 3.550109 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596352 7.553058 33 H 1.080664 2.847370 3.527433 4.801006 5.821614 34 H 4.367836 2.664205 1.921353 2.471337 3.047987 35 H 4.861885 2.744815 2.170122 1.093028 2.158158 36 H 8.081412 5.685958 5.839995 4.953252 5.697583 37 H 8.536362 6.468943 6.753588 6.299212 7.052293 38 H 10.000336 8.254387 8.482543 8.257733 8.857436 39 H 8.558250 7.242829 6.880246 7.044922 7.164103 40 H 6.801244 5.117884 4.578744 4.582140 4.735622 41 H 3.866221 3.802878 2.723067 3.875149 3.838117 42 H 5.317321 6.094080 5.431388 6.189476 6.109226 43 H 4.861317 5.049465 4.694528 5.099568 5.379331 44 H 2.727160 1.090495 2.193534 2.810511 4.225315 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989642 4.211117 2.772593 2.166578 1.092407 47 H 6.772779 4.711350 3.507551 2.172200 1.092936 48 H 5.768925 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716916 3.032125 2.500736 3.716767 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314474 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760037 2.451131 2.424764 25 C 4.148632 3.760452 2.481929 3.717060 1.403020 26 C 3.850540 6.217350 5.715420 10.201494 6.704823 27 C 4.868683 7.214054 6.515481 10.418054 7.307862 28 C 6.128997 8.515352 7.874788 11.750000 8.692424 29 C 6.577152 8.977100 8.523774 12.808450 9.494578 30 C 5.864869 8.202113 7.933820 12.641159 9.044730 31 C 4.514116 6.830393 6.574637 11.406107 7.713063 32 H 6.760680 7.930248 7.035212 8.807433 7.110762 33 H 5.676590 7.563487 7.156862 11.195667 8.010051 34 H 2.411574 4.130466 3.107318 7.020440 3.705660 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611673 2.942314 37 H 4.824476 2.746858 2.727994 4.584370 2.163250 38 H 6.862318 5.077538 4.648186 2.673236 3.408985 39 H 6.175241 5.882386 4.631241 2.673440 3.409786 40 H 3.767088 4.026931 2.681443 4.593204 2.153046 41 H 4.889043 7.109842 6.235671 9.645631 6.838940 42 H 7.644930 10.048615 9.603723 13.823508 10.567167 43 H 6.510233 8.766097 8.639195 13.541786 9.826112 44 H 3.358541 5.079308 4.952743 9.799773 6.063225 45 H 2.559668 3.873061 3.486731 8.044822 4.416082 46 H 2.756278 4.797539 4.168465 8.517337 5.049762 47 H 2.702841 4.532556 4.420772 9.432614 5.596549 48 H 3.435153 5.726778 5.396696 10.188788 6.502496 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967767 8.999360 8.948746 7.848942 6.649153 27 C 8.626423 9.519910 9.267741 8.056517 6.988384 28 C 10.012720 10.904184 10.626537 9.394495 8.353488 29 C 10.779945 11.772552 11.621583 10.443287 9.318873 30 C 10.267476 11.363477 11.376515 10.290884 9.073304 31 C 8.911979 10.034655 10.110560 9.076325 7.823780 32 H 7.870879 8.303516 8.027270 7.276848 6.788468 33 H 9.013824 9.972201 10.032670 9.142546 8.093450 34 H 5.029123 5.919992 5.767524 4.660859 3.470300 35 H 6.798030 8.064152 8.383623 7.524474 6.151315 36 H 2.940060 4.261567 5.278895 5.290533 4.290621 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413705 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173526 8.950675 8.566806 7.304536 6.340140 42 H 11.858494 12.838629 12.658134 11.460014 10.359169 43 H 11.003518 12.152402 12.248221 11.207613 9.956453 44 H 7.008778 8.164231 8.485001 7.726902 6.498076 45 H 5.334797 6.432250 6.740317 6.042829 4.862277 46 H 6.414291 7.393189 7.255126 6.088678 4.861381 47 H 6.810860 7.960167 8.092015 7.109746 5.797935 48 H 7.817833 8.910153 8.888503 7.764012 6.487896 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505320 5.409712 6.183892 6.968715 7.043659 33 H 3.030655 3.512063 3.879351 3.860338 3.416331 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062527 4.102169 36 H 7.271777 8.289730 9.586772 10.019103 9.199825 37 H 8.272284 9.073008 10.446426 11.099601 10.462168 38 H 9.974983 10.538963 11.924240 12.763907 12.310541 39 H 8.074726 8.095880 9.377879 10.519123 10.509562 40 H 5.839940 6.066684 7.409601 8.421496 8.264734 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978429 4.908929 4.961401 4.031809 45 H 3.453184 4.464927 5.683819 6.108722 5.414066 46 H 3.329983 3.685394 4.785846 5.490952 5.257435 47 H 4.009112 4.748890 5.679452 6.002244 5.433259 48 H 2.665062 3.207687 3.966852 4.283287 3.885555 31 32 33 34 35 31 C 0.000000 32 H 6.361005 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989114 4.939223 0.000000 35 H 2.822377 7.099864 4.712158 3.477652 0.000000 36 H 7.829598 8.735624 8.487394 5.170402 5.219458 37 H 9.082742 8.330986 9.187337 5.557968 6.815589 38 H 10.966909 9.052533 10.808184 6.942237 8.936794 39 H 9.373906 7.330018 9.424393 4.961388 8.060584 40 H 7.073546 6.440727 7.518495 2.702721 5.604245 41 H 3.371261 5.056074 4.098339 3.176402 4.531535 42 H 3.392062 7.725370 4.622340 6.934254 6.071688 43 H 2.137792 7.847886 3.938393 6.552724 4.573022 44 H 2.798017 5.163449 2.683096 3.642086 2.564057 45 H 4.096693 4.614385 3.792529 2.553043 3.056114 46 H 4.259932 7.311395 6.160067 2.614722 3.063811 47 H 4.433114 8.530621 6.745529 3.861264 2.517166 48 H 3.079325 7.764581 5.621795 3.716573 2.482325 36 37 38 39 40 36 H 0.000000 37 H 2.324833 0.000000 38 H 4.726916 2.462429 0.000000 39 H 6.304296 4.963999 4.308053 0.000000 40 H 4.757461 4.302352 4.962821 2.477659 0.000000 41 H 8.185043 8.731406 9.990737 7.242101 5.376601 42 H 11.087238 12.184122 13.834474 11.493597 9.442158 43 H 9.715365 11.115032 13.068780 11.478043 9.187932 44 H 5.965141 7.011312 8.965135 8.253634 6.074875 45 H 4.771755 5.428816 7.244254 6.627675 4.575746 46 H 5.813791 6.860502 8.424267 6.308085 3.967247 47 H 5.432606 7.011636 8.900185 7.514974 5.116677 48 H 6.732032 8.111479 9.907131 8.017544 5.634217 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958048 4.510633 0.000000 45 H 4.539421 7.164356 6.068057 1.773115 0.000000 46 H 3.523763 6.454820 6.092442 4.758597 4.400916 47 H 4.916919 6.925441 6.014079 4.910575 4.845285 48 H 3.563209 5.188124 4.585721 4.419878 4.745973 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432515848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888429650 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000009 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3489. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2398 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 2861 2405. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000094 -0.000003058 -0.000001897 2 9 -0.000000503 -0.000001644 -0.000000887 3 9 0.000002084 0.000002600 0.000001299 4 8 0.000000625 0.000000641 0.000000324 5 7 -0.000002062 0.000000696 0.000000738 6 7 -0.000002203 0.000001415 0.000001369 7 7 -0.000002929 0.000002089 0.000001953 8 7 0.000000508 -0.000000839 -0.000000659 9 7 0.000000099 0.000002081 0.000001223 10 6 -0.000002710 0.000002379 0.000001810 11 6 -0.000002281 0.000001255 0.000001054 12 6 -0.000001530 -0.000000406 0.000000031 13 6 0.000000203 -0.000000209 -0.000000123 14 6 0.000000743 -0.000001370 -0.000000921 15 6 0.000002334 -0.000001140 -0.000001126 16 6 0.000000289 -0.000001536 -0.000001174 17 6 -0.000000442 -0.000002487 -0.000001496 18 6 -0.000000034 -0.000001411 -0.000000852 19 6 0.000000311 0.000001355 0.000001081 20 6 0.000000059 -0.000000689 -0.000000339 21 6 -0.000000702 -0.000000971 -0.000000534 22 6 -0.000000712 -0.000000286 -0.000000082 23 6 -0.000000000 0.000000800 0.000000407 24 6 0.000000827 0.000001133 0.000000478 25 6 0.000000787 0.000000414 0.000000128 26 6 0.000000433 0.000000175 0.000000033 27 6 0.000001199 0.000001250 0.000000546 28 6 0.000001504 0.000001511 0.000000734 29 6 0.000001093 0.000000827 0.000000334 30 6 0.000000460 -0.000000265 -0.000000281 31 6 0.000000147 -0.000000606 -0.000000354 32 1 -0.000003060 0.000003075 0.000002455 33 1 -0.000002330 0.000000650 0.000000817 34 1 0.000000534 0.000000457 0.000000216 35 1 0.000000354 -0.000001996 -0.000001343 36 1 -0.000000660 -0.000003138 -0.000001864 37 1 -0.000001270 -0.000001812 -0.000000958 38 1 -0.000001201 -0.000000598 -0.000000167 39 1 0.000001396 0.000001932 0.000001016 40 1 0.000001326 0.000000707 0.000000216 41 1 0.000001453 0.000001827 0.000000909 42 1 0.000001355 0.000001083 0.000000459 43 1 0.000000139 -0.000000875 -0.000000579 44 1 -0.000001845 -0.000000984 -0.000000400 45 1 -0.000001739 -0.000000612 -0.000000076 46 1 0.000002713 -0.000000458 -0.000000743 47 1 0.000002733 -0.000001962 -0.000001703 48 1 0.000002603 -0.000001000 -0.000001073 ------------------------------------------------------------------- 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 0.000000221 RMS 0.000000051 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= 6.82D-11 DEPred=-7.43D-12 R=-9.18D+00 Trust test=-9.18D+00 RLast= 5.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-5.45651311D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278071D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14515 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 -0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00001 -0.00001 -3.05398 D13 0.09594 -0.00000 0.00000 -0.00001 -0.00001 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00001 0.00001 2.59041 D16 0.54157 0.00000 0.00000 0.00001 0.00001 0.54158 D17 1.48099 0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94594 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10195 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06660 0.00000 0.00000 0.00000 0.00000 3.06660 D34 -1.09438 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11688 -0.00000 0.00000 -0.00000 -0.00000 3.11688 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00608 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11333 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07742 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02835 D73 2.85479 -0.00000 0.00000 -0.00003 -0.00003 2.85476 D74 -0.28465 -0.00000 0.00000 -0.00003 -0.00003 -0.28469 D75 -0.29982 -0.00000 0.00000 -0.00004 -0.00004 -0.29986 D76 2.84391 -0.00000 0.00000 -0.00004 -0.00004 2.84388 D77 3.13310 0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02811 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.717422D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995281 7.984996 6.707001 2 9 0 -2.013257 10.796949 2.824104 3 9 0 2.465012 9.474917 0.055343 4 8 0 1.049351 8.394187 4.508637 5 7 0 1.082623 11.161263 5.094713 6 7 0 2.109823 10.877157 5.921979 7 7 0 2.698280 12.493236 4.451695 8 7 0 -0.529508 7.361452 6.476905 9 7 0 3.814718 4.262522 11.911964 10 6 0 3.050872 11.702736 5.498309 11 6 0 1.451395 12.117214 4.223888 12 6 0 -0.144342 10.404385 5.144985 13 6 0 -0.083827 9.167761 4.205479 14 6 0 -1.387557 8.322382 4.373125 15 6 0 -1.376787 7.100102 3.447924 16 6 0 -1.519748 7.874607 5.800606 17 6 0 -2.201343 7.297041 8.062451 18 6 0 -0.888211 7.035642 7.764944 19 6 0 3.015735 4.734951 11.210629 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089903 6.416709 10.052587 22 6 0 0.857149 5.851907 10.892021 23 6 0 2.034202 5.314795 10.349162 24 6 0 2.251408 5.349784 8.964337 25 6 0 1.294763 5.913903 8.134127 26 6 0 0.063576 9.644275 2.769433 27 6 0 1.204425 9.322830 2.034227 28 6 0 1.351663 9.799487 0.739534 29 6 0 0.395586 10.598720 0.128779 30 6 0 -0.747995 10.925728 0.851695 31 6 0 -0.893003 10.448031 2.145213 32 1 0 4.024817 11.739421 5.967474 33 1 0 0.788524 12.504030 3.463092 34 1 0 0.848974 7.941035 5.352922 35 1 0 -2.242247 8.957260 4.125854 36 1 0 -2.739486 7.104883 8.980152 37 1 0 -0.985569 6.851420 10.484968 38 1 0 0.697400 5.831435 11.965107 39 1 0 3.163151 4.933094 8.548620 40 1 0 1.454041 5.936079 7.061420 41 1 0 1.973111 8.705238 2.482059 42 1 0 0.544978 10.954415 -0.884948 43 1 0 -1.528244 11.547342 0.425288 44 1 0 -0.975349 11.056832 4.874948 45 1 0 -0.275459 10.079374 6.178277 46 1 0 -0.498772 6.482913 3.651685 47 1 0 -2.274098 6.495431 3.601925 48 1 0 -1.346550 7.413050 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893704 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621611 4.241520 4.796238 0.000000 5 N 5.414558 3.856536 5.490902 2.828657 0.000000 6 N 5.919707 5.157814 6.042338 3.047503 1.349156 7 N 7.604424 5.265456 5.337843 4.418644 2.190427 8 N 2.553779 5.229446 7.393939 2.726429 4.352928 9 N 9.344760 12.619558 13.021913 8.917800 10.076303 10 C 7.199895 5.798037 5.910354 3.991496 2.080886 11 C 6.558506 3.963119 5.038444 3.755484 1.344683 12 C 4.052307 3.005568 5.794574 2.422961 1.442510 13 C 4.016604 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900327 2.441730 3.831674 15 C 3.744883 3.802752 5.648784 2.947188 5.025300 16 C 1.735204 4.200381 7.172680 2.922228 4.251204 17 C 1.714895 6.302778 9.520072 4.939669 5.875722 18 C 2.541704 6.310710 8.753977 4.025336 5.294816 19 C 8.183995 11.505320 12.133053 7.885009 9.079583 20 C 3.979910 7.584071 9.423500 4.682784 5.989991 21 C 4.700393 8.668146 10.762207 5.995306 6.961761 22 C 6.075005 9.888577 11.538848 6.873698 7.864406 23 C 6.759512 10.151967 11.111027 6.675651 7.918075 24 C 6.290283 9.249943 9.820006 5.528706 7.079077 25 C 4.972986 7.936213 8.906012 4.399570 6.067770 26 C 5.254926 2.375896 3.627928 2.357818 2.957471 27 C 6.423562 3.626350 2.351210 2.647476 3.572288 28 C 7.602562 4.082040 1.346480 4.033906 4.571039 29 C 7.848728 3.620304 2.356024 4.946770 5.044698 30 C 6.926962 2.346885 3.614200 4.797123 4.627078 31 C 5.594285 1.355584 4.073177 3.684670 3.620960 32 H 7.995272 6.872217 6.520296 4.708736 3.122896 33 H 6.727688 3.342516 4.857868 4.248766 2.133473 34 H 4.075998 4.769018 5.747061 0.978935 3.239001 35 H 2.859139 2.265269 6.244623 3.361279 4.105007 36 H 2.450968 7.214962 10.599814 6.001003 6.794069 37 H 4.426847 8.678259 11.294526 6.499043 7.204652 38 H 6.776532 10.749973 12.579422 7.892433 8.703894 39 H 7.115613 9.692785 9.656671 5.724402 7.419444 40 H 4.911226 7.321548 7.913946 3.566899 5.595394 41 H 6.561539 4.514795 2.592937 2.248800 3.694723 42 H 8.887551 4.508484 2.599922 5.991654 6.007345 43 H 7.369018 2.559814 4.514188 5.767159 5.363694 44 H 4.107642 2.313170 6.129202 3.365008 2.072306 45 H 3.473240 3.845170 6.735419 2.717109 2.046701 46 H 4.221820 4.646447 5.538030 2.604615 5.144910 47 H 3.518580 4.379053 6.626819 3.933537 5.938517 48 H 4.646180 3.474806 4.927621 3.338422 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431049 6.391815 0.000000 9 N 9.085152 11.164529 7.616793 0.000000 10 C 1.321610 1.358164 5.711701 9.852676 0.000000 11 C 2.203357 1.322123 5.622930 11.242242 2.086688 12 C 2.430739 3.595059 3.343921 9.959350 3.466979 13 C 3.268104 4.342755 2.936113 9.932267 4.233656 14 C 4.599728 5.839201 2.466886 10.018994 5.691441 15 C 5.704695 6.833712 3.156092 10.326838 6.707644 16 C 4.712094 6.398676 1.304333 8.879887 5.969634 17 C 5.998750 8.002769 2.305024 7.760158 7.319204 18 C 5.209795 7.322969 1.376178 6.856056 6.514276 19 C 8.155807 10.294414 6.471120 1.163372 9.010098 20 C 5.577826 7.807469 2.454856 5.389419 6.800964 21 C 6.465007 8.721704 3.724418 4.831549 7.651667 22 C 7.177998 9.432646 4.867730 3.509080 8.254500 23 C 7.109539 9.314029 5.075015 2.592271 8.085183 24 C 6.310931 8.461237 4.238823 3.509214 7.280968 25 C 5.494708 7.669276 2.858277 4.832110 6.598640 26 C 3.955460 4.229450 4.394130 11.252564 4.539600 27 C 4.283724 4.257608 5.156638 11.401317 4.590553 28 C 5.347327 4.780146 6.511547 12.710146 5.399593 29 C 6.047917 5.251590 7.185709 13.808741 6.091080 30 C 5.820418 5.224356 6.662942 13.694752 6.051955 31 C 4.844076 4.732868 5.331291 12.482492 5.326509 32 H 2.100660 2.150703 6.337824 9.554325 1.081679 33 H 3.230893 2.150493 6.104621 12.184570 3.146808 34 H 3.245671 4.995465 1.870687 8.083819 4.361180 35 H 5.084544 6.084251 3.317759 10.924785 6.118692 36 H 6.862818 8.894412 3.349041 7.722185 8.172621 37 H 6.827070 9.044402 4.066041 5.637506 8.043314 38 H 7.998352 10.238870 5.828088 3.490270 9.046020 39 H 6.583360 8.611425 4.881050 3.490887 7.425972 40 H 5.112986 7.166247 2.511536 5.648130 6.184458 41 H 4.070499 4.330618 4.901801 10.585478 4.386835 42 H 6.984909 5.956882 8.262009 14.806539 6.898222 43 H 6.625578 5.913558 7.425713 14.613678 6.835787 44 H 3.262950 3.967108 4.052268 10.891602 4.125073 45 H 2.528185 4.201303 2.746055 9.134577 3.763263 46 H 5.591813 6.854570 2.958825 9.579590 6.576971 47 H 6.618227 7.837111 3.472621 10.541172 7.685546 48 H 6.028579 6.809863 4.157300 11.270438 6.879825 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953195 2.505703 1.501892 2.481010 17 C 7.163179 4.732700 4.781182 3.914677 4.691752 18 C 6.620817 4.331970 4.226436 3.661897 4.345058 19 C 10.283945 8.883727 8.850379 8.888763 9.227556 20 C 7.323157 5.299769 5.225423 4.916013 5.463375 21 C 8.297294 6.323692 6.461965 6.129582 6.763481 22 C 9.169036 7.399762 7.522644 7.323794 7.871662 23 C 9.172326 7.598252 7.554881 7.514455 7.902484 24 C 8.301205 6.773187 6.532764 6.569447 6.830684 25 C 7.334547 5.583048 5.284163 5.209678 5.523111 26 C 3.186991 2.502847 1.520204 2.534762 3.001301 27 C 3.558678 3.558897 2.529422 3.631764 3.688050 28 C 4.185991 4.691687 3.804271 4.784156 4.697498 29 C 4.493381 5.048922 4.347064 5.135737 5.137933 30 C 4.198648 4.366754 3.844404 4.425712 4.665962 31 C 3.550108 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596355 7.553062 33 H 1.080664 2.847369 3.527439 4.801008 5.821618 34 H 4.367849 2.664209 1.921353 2.471336 3.047983 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081398 5.685947 5.839991 4.953253 5.697589 37 H 8.536306 6.468898 6.753559 6.299202 7.052297 38 H 10.000300 8.254360 8.482523 8.257726 8.857436 39 H 8.558330 7.242877 6.880272 7.044926 7.164082 40 H 6.801326 5.117940 4.578778 4.582145 4.735599 41 H 3.866230 3.802877 2.723067 3.875151 3.838121 42 H 5.317321 6.094078 5.431388 6.189477 6.109229 43 H 4.861313 5.049462 4.694528 5.099566 5.379331 44 H 2.727155 1.090495 2.193533 2.810509 4.225312 45 H 3.309752 1.091109 2.181672 2.753609 4.188534 46 H 5.989651 4.211117 2.772594 2.166578 1.092407 47 H 6.772783 4.711350 3.507551 2.172200 1.092936 48 H 5.768929 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590448 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032129 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942894 3.760036 2.451131 2.424764 25 C 4.148633 3.760447 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715417 10.201494 6.704822 27 C 4.868683 7.214053 6.515480 10.418053 7.307861 28 C 6.128997 8.515350 7.874786 11.749999 8.692423 29 C 6.577152 8.977098 8.523772 12.808450 9.494577 30 C 5.864867 8.202109 7.933817 12.641159 9.044729 31 C 4.514114 6.830388 6.574634 11.406108 7.713062 32 H 6.760683 7.930242 7.035217 8.807470 7.110777 33 H 5.676588 7.563475 7.156860 11.195686 8.010056 34 H 2.411572 4.130462 3.107315 7.020439 3.705658 35 H 2.121070 4.272564 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611670 2.942312 37 H 4.824470 2.746866 2.727993 4.584371 2.163249 38 H 6.862315 5.077542 4.648186 2.673236 3.408985 39 H 6.175243 5.882381 4.631240 2.673440 3.409785 40 H 3.767090 4.026923 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645630 6.838939 42 H 7.644929 10.048612 9.603721 13.823507 10.567166 43 H 6.510230 8.766092 8.639192 13.541787 9.826111 44 H 3.358538 5.079298 4.952742 9.799785 6.063228 45 H 2.559666 3.873050 3.486730 8.044836 4.416087 46 H 2.756277 4.797542 4.168462 8.517321 5.049754 47 H 2.702844 4.532567 4.420774 9.432603 5.596546 48 H 3.435154 5.726783 5.396694 10.188775 6.502490 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967751 8.999347 8.948746 7.848955 6.649168 27 C 8.626408 9.519896 9.267740 8.056531 6.988399 28 C 10.012704 10.904170 10.626536 9.394508 8.353503 29 C 10.779930 11.772539 11.621582 10.443299 9.318886 30 C 10.267461 11.363464 11.376514 10.290896 9.073317 31 C 8.911963 10.034643 10.110560 9.076338 7.823793 32 H 7.870853 8.303500 8.027301 7.276925 6.788538 33 H 9.013798 9.972184 10.032685 9.142591 8.093493 34 H 5.029106 5.919979 5.767523 4.660872 3.470317 35 H 6.798026 8.064149 8.383623 7.524477 6.151319 36 H 2.940067 4.261570 5.278892 5.290525 4.290613 37 H 1.085425 2.135493 3.390970 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159207 1.085231 2.150504 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173510 8.950661 8.566805 7.304550 6.340156 42 H 11.858478 12.838615 12.658133 11.460027 10.359182 43 H 11.003504 12.152390 12.248221 11.207625 9.956465 44 H 7.008759 8.164219 8.485011 7.726931 6.498106 45 H 5.334775 6.432236 6.740328 6.042865 4.862314 46 H 6.414288 7.393183 7.255112 6.088657 4.861360 47 H 6.810869 7.960172 8.092005 7.109724 5.797913 48 H 7.817831 8.910148 8.888491 7.763996 6.487882 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505319 5.409709 6.183886 6.968707 7.043652 33 H 3.030662 3.512074 3.879361 3.860343 3.416332 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062525 4.102167 36 H 7.271774 8.289728 9.586770 10.019101 9.199821 37 H 8.272256 9.072980 10.446398 11.099572 10.462141 38 H 9.974963 10.538941 11.924218 12.763885 12.310520 39 H 8.074750 8.095907 9.377905 10.519148 10.509586 40 H 5.839971 6.066717 7.409632 8.421524 8.264760 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740050 3.978426 4.908925 4.961396 4.031804 45 H 3.453183 4.464927 5.683818 6.108720 5.414064 46 H 3.329987 3.685401 4.785854 5.490958 5.257439 47 H 4.009112 4.748893 5.679455 6.002245 5.433258 48 H 2.665061 3.207688 3.966854 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.361000 0.000000 33 H 2.965042 4.162949 0.000000 34 H 4.428195 4.989127 4.939234 0.000000 35 H 2.822374 7.099865 4.712155 3.477652 0.000000 36 H 7.829593 8.735615 8.487379 5.170396 5.219460 37 H 9.082714 8.330923 9.187282 5.557941 6.815581 38 H 10.966889 9.052491 10.808149 6.942217 8.936789 39 H 9.373929 7.330134 9.424464 4.961412 8.060590 40 H 7.073572 6.440837 7.518568 2.702762 5.604252 41 H 3.371261 5.056073 4.098352 3.176404 4.531536 42 H 3.392062 7.725361 4.622345 6.934255 6.071687 43 H 2.137792 7.847879 3.938390 6.552724 4.573020 44 H 2.798012 5.163448 2.683089 3.642088 2.564055 45 H 4.096691 4.614387 3.792526 2.553049 3.056115 46 H 4.259934 7.311403 6.160077 2.614717 3.063811 47 H 4.433112 8.530626 6.745531 3.861261 2.517165 48 H 3.079325 7.764582 5.621800 3.716568 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726924 2.462430 0.000000 39 H 6.304285 4.964000 4.308053 0.000000 40 H 4.757448 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731379 9.990714 7.242129 5.376637 42 H 11.087236 12.184093 13.834452 11.493622 9.442185 43 H 9.715361 11.115005 13.068760 11.478065 9.187956 44 H 5.965131 7.011271 8.965111 8.253679 6.074925 45 H 4.771742 5.428768 7.244227 6.627727 4.575807 46 H 5.813794 6.860505 8.424264 6.308057 3.967215 47 H 5.432618 7.011656 8.900196 7.514943 5.116640 48 H 6.732039 8.111480 9.907128 8.017525 5.634197 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466466 5.958043 4.510628 0.000000 45 H 4.539421 7.164354 6.068054 1.773115 0.000000 46 H 3.523770 6.454826 6.092446 4.758596 4.400917 47 H 4.916923 6.925443 6.014077 4.910572 4.845286 48 H 3.563210 5.188127 4.585723 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431087845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887001608 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000017 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2388. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3037 2934. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2388. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2842 877. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000322 -0.000002971 -0.000001817 2 9 -0.000000537 -0.000001608 -0.000001003 3 9 0.000002156 0.000002568 0.000001267 4 8 0.000000639 0.000000864 0.000000453 5 7 -0.000002091 0.000000696 0.000000864 6 7 -0.000002292 0.000001415 0.000001261 7 7 -0.000002738 0.000002171 0.000001783 8 7 0.000000369 -0.000000911 -0.000000693 9 7 0.000000184 0.000002030 0.000001313 10 6 -0.000002765 0.000002356 0.000001950 11 6 -0.000002478 0.000001015 0.000001125 12 6 -0.000001313 -0.000000321 -0.000000026 13 6 -0.000000015 -0.000000197 -0.000000150 14 6 0.000000807 -0.000001211 -0.000000997 15 6 0.000002238 -0.000001210 -0.000001134 16 6 0.000000460 -0.000001757 -0.000001038 17 6 -0.000000289 -0.000002581 -0.000001615 18 6 0.000000061 -0.000001344 -0.000000784 19 6 0.000000011 0.000001541 0.000000803 20 6 0.000000017 -0.000000589 -0.000000515 21 6 -0.000000670 -0.000001067 -0.000000525 22 6 -0.000000660 -0.000000335 -0.000000103 23 6 0.000000190 0.000000706 0.000000487 24 6 0.000000807 0.000001134 0.000000667 25 6 0.000000761 0.000000484 0.000000155 26 6 0.000000582 0.000000121 -0.000000022 27 6 0.000001143 0.000001200 0.000000625 28 6 0.000001383 0.000001588 0.000000732 29 6 0.000001156 0.000000786 0.000000314 30 6 0.000000408 -0.000000268 -0.000000184 31 6 0.000000155 -0.000000538 -0.000000459 32 1 -0.000002994 0.000003061 0.000002451 33 1 -0.000002306 0.000000704 0.000000812 34 1 0.000000582 0.000000456 0.000000151 35 1 0.000000358 -0.000002025 -0.000001314 36 1 -0.000000730 -0.000003097 -0.000001870 37 1 -0.000001290 -0.000001868 -0.000000939 38 1 -0.000001223 -0.000000625 -0.000000196 39 1 0.000001393 0.000001996 0.000001017 40 1 0.000001360 0.000000730 0.000000257 41 1 0.000001455 0.000001819 0.000000914 42 1 0.000001354 0.000001083 0.000000460 43 1 0.000000139 -0.000000871 -0.000000571 44 1 -0.000001859 -0.000001085 -0.000000274 45 1 -0.000001680 -0.000000639 -0.000000145 46 1 0.000002737 -0.000000452 -0.000000736 47 1 0.000002746 -0.000001955 -0.000001693 48 1 0.000002600 -0.000000998 -0.000001057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003097 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 0.000000177 RMS 0.000000042 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= 3.64D-12 DEPred=-1.72D-11 R=-2.12D-01 Trust test=-2.12D-01 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-3.31577384D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278083D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 -0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00000 -0.00000 2.59040 D16 0.54158 -0.00000 0.00000 -0.00000 -0.00000 0.54157 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94594 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06660 -0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11688 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00608 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11333 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07742 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02835 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85476 0.00000 0.00000 0.00003 0.00003 2.85479 D74 -0.28469 0.00000 0.00000 0.00003 0.00003 -0.28466 D75 -0.29986 0.00000 0.00000 0.00003 0.00003 -0.29983 D76 2.84388 0.00000 0.00000 0.00003 0.00003 2.84390 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.441084D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995285 7.984991 6.707000 2 9 0 -2.013256 10.796957 2.824107 3 9 0 2.465003 9.474908 0.055338 4 8 0 1.049349 8.394185 4.508634 5 7 0 1.082631 11.161256 5.094714 6 7 0 2.109829 10.877146 5.921979 7 7 0 2.698297 12.493215 4.451689 8 7 0 -0.529510 7.361454 6.476906 9 7 0 3.814724 4.262542 11.911970 10 6 0 3.050884 11.702717 5.498306 11 6 0 1.451409 12.117202 4.223884 12 6 0 -0.144337 10.404384 5.144986 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387561 8.322385 4.373126 15 6 0 -1.376797 7.100107 3.447923 16 6 0 -1.519751 7.874608 5.800606 17 6 0 -2.201347 7.297034 8.062449 18 6 0 -0.888214 7.035640 7.764944 19 6 0 3.015740 4.734967 11.210634 20 6 0 0.111599 6.450096 8.664308 21 6 0 -0.089920 6.416679 10.052584 22 6 0 0.857134 5.851882 10.892020 23 6 0 2.034204 5.314806 10.349165 24 6 0 2.251427 5.349825 8.964344 25 6 0 1.294779 5.913938 8.134133 26 6 0 0.063573 9.644276 2.769433 27 6 0 1.204419 9.322826 2.034224 28 6 0 1.351656 9.799483 0.739531 29 6 0 0.395582 10.598720 0.128777 30 6 0 -0.747997 10.925733 0.851695 31 6 0 -0.893004 10.448036 2.145213 32 1 0 4.024830 11.739396 5.967470 33 1 0 0.788541 12.504021 3.463088 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957267 4.125858 36 1 0 -2.739492 7.104875 8.980148 37 1 0 -0.985601 6.851363 10.484964 38 1 0 0.697372 5.831387 11.965103 39 1 0 3.163183 4.933162 8.548630 40 1 0 1.454071 5.936137 7.061428 41 1 0 1.973103 8.705232 2.482055 42 1 0 0.544973 10.954414 -0.884949 43 1 0 -1.528244 11.547349 0.425291 44 1 0 -0.975343 11.056835 4.874954 45 1 0 -0.275453 10.079371 6.178279 46 1 0 -0.498781 6.482916 3.651680 47 1 0 -2.274107 6.495437 3.601928 48 1 0 -1.346563 7.413057 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893710 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621614 4.241521 4.796236 0.000000 5 N 5.414567 3.856539 5.490904 2.828654 0.000000 6 N 5.919714 5.157817 6.042342 3.047501 1.349156 7 N 7.604433 5.265459 5.337837 4.418634 2.190427 8 N 2.553779 5.229448 7.393939 2.726430 4.352925 9 N 9.344761 12.619557 13.021914 8.917801 10.076288 10 C 7.199903 5.798040 5.910354 3.991489 2.080886 11 C 6.558516 3.963122 5.038439 3.755475 1.344683 12 C 4.052315 3.005571 5.794575 2.422959 1.442509 13 C 4.016607 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744877 3.802753 5.648782 2.947189 5.025300 16 C 1.735205 4.200384 7.172679 2.922230 4.251204 17 C 1.714895 6.302783 9.520072 4.939672 5.875728 18 C 2.541705 6.310714 8.753977 4.025338 5.294816 19 C 8.183996 11.505319 12.133053 7.885009 9.079570 20 C 3.979910 7.584073 9.423500 4.682786 5.989986 21 C 4.700392 8.668157 10.762217 5.995319 6.961779 22 C 6.075004 9.888586 11.538857 6.873708 7.864418 23 C 6.759513 10.151967 11.111027 6.675652 7.918064 24 C 6.290285 9.249935 9.819996 5.528696 7.079044 25 C 4.972989 7.936205 8.906001 4.399557 6.067736 26 C 5.254929 2.375896 3.627928 2.357817 2.957472 27 C 6.423562 3.626350 2.351210 2.647475 3.572289 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848731 3.620304 2.356024 4.946770 5.044701 30 C 6.926966 2.346885 3.614200 4.797122 4.627080 31 C 5.594289 1.355584 4.073177 3.684670 3.620963 32 H 7.995278 6.872220 6.520296 4.708729 3.122896 33 H 6.727699 3.342518 4.857860 4.248757 2.133473 34 H 4.076001 4.769019 5.747059 0.978935 3.238996 35 H 2.859139 2.265272 6.244623 3.361279 4.105007 36 H 2.450967 7.214967 10.599814 6.001006 6.794076 37 H 4.426845 8.678279 11.294545 6.499065 7.204691 38 H 6.776531 10.749986 12.579438 7.892449 8.703918 39 H 7.115616 9.692770 9.656652 5.724382 7.419393 40 H 4.911231 7.321532 7.913923 3.566870 5.595338 41 H 6.561539 4.514795 2.592937 2.248799 3.694724 42 H 8.887553 4.508484 2.599922 5.991653 6.007348 43 H 7.369022 2.559813 4.514188 5.767159 5.363697 44 H 4.107650 2.313174 6.129206 3.365007 2.072307 45 H 3.473250 3.845174 6.735419 2.717106 2.046700 46 H 4.221817 4.646446 5.538024 2.604615 5.144908 47 H 3.518571 4.379055 6.626818 3.933538 5.938516 48 H 4.646175 3.474806 4.927620 3.338425 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431043 6.391809 0.000000 9 N 9.085133 11.164506 7.616794 0.000000 10 C 1.321610 1.358164 5.711694 9.852652 0.000000 11 C 2.203357 1.322124 5.622925 11.242225 2.086688 12 C 2.430738 3.595059 3.343919 9.959341 3.466979 13 C 3.268104 4.342751 2.936113 9.932266 4.233654 14 C 4.599727 5.839198 2.466887 10.018995 5.691438 15 C 5.704694 6.833707 3.156095 10.326847 6.707641 16 C 4.712093 6.398675 1.304333 8.879888 5.969633 17 C 5.998755 8.002775 2.305024 7.760159 7.319209 18 C 5.209794 7.322967 1.376178 6.856057 6.514273 19 C 8.155790 10.294393 6.471121 1.163372 9.010076 20 C 5.577819 7.807461 2.454856 5.389419 6.800956 21 C 6.465026 8.721724 3.724421 4.831549 7.651686 22 C 7.178010 9.432659 4.867732 3.509080 8.254512 23 C 7.109524 9.314012 5.075016 2.592271 8.085165 24 C 6.310889 8.461192 4.238822 3.509214 7.280920 25 C 5.494667 7.669233 2.858274 4.832110 6.598595 26 C 3.955463 4.229446 4.394130 11.252564 4.539599 27 C 4.283726 4.257602 5.156638 11.401317 4.590553 28 C 5.347331 4.780141 6.511547 12.710146 5.399593 29 C 6.047921 5.251588 7.185710 13.808741 6.091082 30 C 5.820422 5.224356 6.662943 13.694751 6.051958 31 C 4.844079 4.732868 5.331292 12.482491 5.326510 32 H 2.100660 2.150703 6.337816 9.554297 1.081679 33 H 3.230893 2.150493 6.104617 12.184555 3.146808 34 H 3.245665 4.995455 1.870688 8.083820 4.361171 35 H 5.084543 6.084251 3.317759 10.924785 6.118691 36 H 6.862824 8.894420 3.349041 7.722188 8.172628 37 H 6.827112 9.044447 4.066047 5.637504 8.043359 38 H 7.998379 10.238899 5.828091 3.490270 9.046049 39 H 6.583297 8.611356 4.881048 3.490887 7.425898 40 H 5.112918 7.166179 2.511531 5.648129 6.184385 41 H 4.070502 4.330610 4.901800 10.585479 4.386833 42 H 6.984914 5.956880 8.262009 14.806539 6.898224 43 H 6.625582 5.913560 7.425715 14.613676 6.835791 44 H 3.262949 3.967112 4.052266 10.891591 4.125074 45 H 2.528182 4.201303 2.746051 9.134564 3.763261 46 H 5.591812 6.854562 2.958830 9.579602 6.576965 47 H 6.618226 7.837107 3.472623 10.541181 7.685542 48 H 6.028581 6.809860 4.157303 11.270448 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325131 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811378 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953197 2.505704 1.501892 2.481009 17 C 7.163186 4.732706 4.781184 3.914677 4.691749 18 C 6.620817 4.331971 4.226438 3.661897 4.345059 19 C 10.283929 8.883719 8.850378 8.888765 9.227564 20 C 7.323151 5.299766 5.225424 4.916013 5.463379 21 C 8.297313 6.323707 6.461976 6.129587 6.763481 22 C 9.169048 7.399771 7.522653 7.323798 7.871664 23 C 9.172313 7.598245 7.554881 7.514457 7.902492 24 C 8.301168 6.773164 6.532753 6.569447 6.830695 25 C 7.334512 5.583024 5.284151 5.209677 5.523122 26 C 3.186987 2.502848 1.520204 2.534762 3.001301 27 C 3.558673 3.558898 2.529422 3.631763 3.688048 28 C 4.185987 4.691688 3.804271 4.784155 4.697496 29 C 4.493380 5.048924 4.347065 5.135737 5.137932 30 C 4.198648 4.366756 3.844404 4.425713 4.665962 31 C 3.550108 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596353 7.553058 33 H 1.080664 2.847370 3.527435 4.801006 5.821615 34 H 4.367840 2.664206 1.921353 2.471337 3.047986 35 H 4.861885 2.744815 2.170122 1.093028 2.158158 36 H 8.081407 5.685953 5.839993 4.953252 5.697585 37 H 8.536346 6.468930 6.753579 6.299210 7.052294 38 H 10.000326 8.254379 8.482537 8.257731 8.857436 39 H 8.558273 7.242842 6.880253 7.044923 7.164097 40 H 6.801267 5.117899 4.578753 4.582141 4.735616 41 H 3.866223 3.802877 2.723067 3.875150 3.838119 42 H 5.317319 6.094080 5.431388 6.189477 6.109228 43 H 4.861314 5.049465 4.694528 5.099568 5.379331 44 H 2.727159 1.090495 2.193534 2.810511 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989644 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217349 5.715419 10.201494 6.704822 27 C 4.868683 7.214054 6.515480 10.418053 7.307862 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977099 8.523774 12.808449 9.494578 30 C 5.864869 8.202112 7.933820 12.641159 9.044730 31 C 4.514116 6.830392 6.574636 11.406107 7.713063 32 H 6.760681 7.930246 7.035214 8.807444 7.110767 33 H 5.676590 7.563482 7.156861 11.195672 8.010052 34 H 2.411574 4.130465 3.107317 7.020439 3.705660 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611673 2.942314 37 H 4.824474 2.746861 2.727994 4.584370 2.163250 38 H 6.862317 5.077539 4.648187 2.673236 3.408985 39 H 6.175242 5.882385 4.631241 2.673440 3.409786 40 H 3.767088 4.026929 2.681443 4.593204 2.153046 41 H 4.889044 7.109842 6.235671 9.645630 6.838939 42 H 7.644930 10.048614 9.603722 13.823507 10.567167 43 H 6.510232 8.766096 8.639194 13.541786 9.826112 44 H 3.358539 5.079303 4.952741 9.799775 6.063224 45 H 2.559667 3.873057 3.486730 8.044825 4.416083 46 H 2.756278 4.797540 4.168465 8.517333 5.049760 47 H 2.702842 4.532560 4.420772 9.432611 5.596548 48 H 3.435153 5.726780 5.396695 10.188784 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967762 8.999356 8.948746 7.848945 6.649157 27 C 8.626419 9.519906 9.267741 8.056521 6.988388 28 C 10.012715 10.904180 10.626536 9.394498 8.353492 29 C 10.779941 11.772548 11.621582 10.443290 9.318876 30 C 10.267472 11.363473 11.376514 10.290887 9.073307 31 C 8.911975 10.034652 10.110560 9.076329 7.823784 32 H 7.870873 8.303512 8.027279 7.276870 6.788488 33 H 9.013816 9.972196 10.032674 9.142558 8.093462 34 H 5.029118 5.919988 5.767524 4.660862 3.470304 35 H 6.798029 8.064152 8.383623 7.524474 6.151316 36 H 2.940062 4.261568 5.278895 5.290531 4.290619 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173521 8.950670 8.566805 7.304539 6.340144 42 H 11.858489 12.838625 12.658133 11.460017 10.359172 43 H 11.003515 12.152399 12.248221 11.207616 9.956456 44 H 7.008771 8.164226 8.485002 7.726909 6.498083 45 H 5.334789 6.432245 6.740319 6.042838 4.862286 46 H 6.414291 7.393188 7.255122 6.088672 4.861375 47 H 6.810863 7.960168 8.092012 7.109739 5.797928 48 H 7.817833 8.910152 8.888500 7.764008 6.487892 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409708 6.183887 6.968710 7.043655 33 H 3.030656 3.512065 3.879353 3.860338 3.416330 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009262 5.062527 4.102169 36 H 7.271776 8.289729 9.586771 10.019103 9.199824 37 H 8.272276 9.073000 10.446418 11.099593 10.462161 38 H 9.974977 10.538956 11.924233 12.763900 12.310535 39 H 8.074732 8.095887 9.377885 10.519130 10.509569 40 H 5.839949 6.066693 7.409610 8.421504 8.264741 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978429 4.908929 4.961401 4.031809 45 H 3.453184 4.464926 5.683818 6.108721 5.414066 46 H 3.329984 3.685396 4.785849 5.490954 5.257437 47 H 4.009112 4.748892 5.679454 6.002245 5.433260 48 H 2.665062 3.207688 3.966854 4.283289 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989117 4.939226 0.000000 35 H 2.822377 7.099864 4.712157 3.477652 0.000000 36 H 7.829596 8.735621 8.487388 5.170400 5.219458 37 H 9.082735 8.330969 9.187321 5.557961 6.815587 38 H 10.966903 9.052522 10.808173 6.942231 8.936792 39 H 9.373912 7.330051 9.424413 4.961395 8.060586 40 H 7.073554 6.440758 7.518516 2.702732 5.604247 41 H 3.371261 5.056071 4.098342 3.176402 4.531535 42 H 3.392062 7.725364 4.622341 6.934254 6.071689 43 H 2.137792 7.847882 3.938391 6.552724 4.573022 44 H 2.798017 5.163449 2.683095 3.642086 2.564056 45 H 4.096694 4.614385 3.792528 2.553044 3.056115 46 H 4.259933 7.311396 6.160070 2.614720 3.063811 47 H 4.433114 8.530622 6.745529 3.861263 2.517166 48 H 3.079325 7.764581 5.621796 3.716572 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324838 0.000000 38 H 4.726918 2.462429 0.000000 39 H 6.304294 4.963999 4.308053 0.000000 40 H 4.757458 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731398 9.990729 7.242108 5.376610 42 H 11.087237 12.184114 13.834467 11.493604 9.442165 43 H 9.715364 11.115025 13.068774 11.478049 9.187939 44 H 5.965135 7.011299 8.965126 8.253645 6.074888 45 H 4.771750 5.428802 7.244245 6.627688 4.575761 46 H 5.813793 6.860504 8.424266 6.308077 3.967238 47 H 5.432610 7.011642 8.900188 7.514965 5.116666 48 H 6.732035 8.111480 9.907130 8.017539 5.634212 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958048 4.510633 0.000000 45 H 4.539420 7.164356 6.068057 1.773115 0.000000 46 H 3.523765 6.454822 6.092443 4.758597 4.400916 47 H 4.916920 6.925443 6.014080 4.910574 4.845285 48 H 3.563211 5.188126 4.585722 4.419878 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432759688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888673427 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000012 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2404. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2230 1235. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2238 199. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000074 -0.000003056 -0.000001903 2 9 -0.000000475 -0.000001650 -0.000000895 3 9 0.000002094 0.000002594 0.000001293 4 8 0.000000647 0.000000625 0.000000331 5 7 -0.000002117 0.000000809 0.000000653 6 7 -0.000002112 0.000001380 0.000001463 7 7 -0.000003031 0.000002074 0.000001916 8 7 0.000000531 -0.000000823 -0.000000696 9 7 0.000000166 0.000002040 0.000001282 10 6 -0.000002715 0.000002357 0.000001819 11 6 -0.000002216 0.000001268 0.000001030 12 6 -0.000001569 -0.000000435 0.000000007 13 6 0.000000184 -0.000000200 -0.000000126 14 6 0.000000760 -0.000001372 -0.000000903 15 6 0.000002333 -0.000001150 -0.000001128 16 6 0.000000241 -0.000001532 -0.000001176 17 6 -0.000000415 -0.000002481 -0.000001531 18 6 -0.000000067 -0.000001435 -0.000000771 19 6 0.000000024 0.000001524 0.000000831 20 6 0.000000056 -0.000000674 -0.000000385 21 6 -0.000000662 -0.000001004 -0.000000469 22 6 -0.000000564 -0.000000349 -0.000000137 23 6 0.000000079 0.000000756 0.000000491 24 6 0.000000809 0.000001123 0.000000647 25 6 0.000000841 0.000000390 0.000000152 26 6 0.000000444 0.000000168 0.000000018 27 6 0.000001200 0.000001246 0.000000555 28 6 0.000001481 0.000001519 0.000000742 29 6 0.000001106 0.000000822 0.000000325 30 6 0.000000463 -0.000000267 -0.000000279 31 6 0.000000105 -0.000000594 -0.000000329 32 1 -0.000003051 0.000003073 0.000002464 33 1 -0.000002312 0.000000641 0.000000850 34 1 0.000000530 0.000000460 0.000000212 35 1 0.000000357 -0.000001991 -0.000001344 36 1 -0.000000669 -0.000003137 -0.000001857 37 1 -0.000001295 -0.000001812 -0.000000959 38 1 -0.000001221 -0.000000595 -0.000000211 39 1 0.000001368 0.000001959 0.000001006 40 1 0.000001327 0.000000714 0.000000201 41 1 0.000001451 0.000001827 0.000000907 42 1 0.000001353 0.000001083 0.000000461 43 1 0.000000139 -0.000000873 -0.000000579 44 1 -0.000001839 -0.000000978 -0.000000391 45 1 -0.000001732 -0.000000627 -0.000000066 46 1 0.000002710 -0.000000454 -0.000000743 47 1 0.000002734 -0.000001962 -0.000001702 48 1 0.000002602 -0.000001000 -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 0.000000203 RMS 0.000000048 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= -3.50D-11 DEPred=-9.44D-12 R= 3.71D+00 Trust test= 3.71D+00 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-3.73147782D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278073D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 -0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59041 D16 0.54157 0.00000 0.00000 0.00000 0.00000 0.54158 D17 1.48099 -0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94595 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00608 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07742 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00003 -0.00003 2.85476 D74 -0.28466 -0.00000 0.00000 -0.00003 -0.00003 -0.28469 D75 -0.29983 -0.00000 0.00000 -0.00003 -0.00003 -0.29986 D76 2.84390 -0.00000 0.00000 -0.00003 -0.00003 2.84388 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 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 0.000021 0.000004 NO Predicted change in Energy=-1.004447D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995280 7.984999 6.707002 2 9 0 -2.013257 10.796948 2.824104 3 9 0 2.465013 9.474917 0.055344 4 8 0 1.049352 8.394187 4.508638 5 7 0 1.082622 11.161264 5.094712 6 7 0 2.109823 10.877159 5.921976 7 7 0 2.698277 12.493239 4.451692 8 7 0 -0.529508 7.361451 6.476906 9 7 0 3.814717 4.262518 11.911964 10 6 0 3.050871 11.702740 5.498305 11 6 0 1.451392 12.117216 4.223886 12 6 0 -0.144342 10.404385 5.144985 13 6 0 -0.083826 9.167761 4.205480 14 6 0 -1.387557 8.322381 4.373125 15 6 0 -1.376786 7.100101 3.447924 16 6 0 -1.519748 7.874607 5.800606 17 6 0 -2.201342 7.297043 8.062452 18 6 0 -0.888211 7.035642 7.764945 19 6 0 3.015734 4.734948 11.210629 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089902 6.416709 10.052587 22 6 0 0.857150 5.851906 10.892022 23 6 0 2.034201 5.314793 10.349162 24 6 0 2.251407 5.349781 8.964337 25 6 0 1.294762 5.913901 8.134127 26 6 0 0.063577 9.644274 2.769434 27 6 0 1.204426 9.322830 2.034228 28 6 0 1.351664 9.799487 0.739535 29 6 0 0.395587 10.598720 0.128779 30 6 0 -0.747995 10.925728 0.851695 31 6 0 -0.893003 10.448030 2.145213 32 1 0 4.024816 11.739426 5.967469 33 1 0 0.788520 12.504031 3.463091 34 1 0 0.848975 7.941035 5.352922 35 1 0 -2.242247 8.957260 4.125853 36 1 0 -2.739486 7.104887 8.980153 37 1 0 -0.985568 6.851422 10.484969 38 1 0 0.697401 5.831436 11.965107 39 1 0 3.163149 4.933090 8.548620 40 1 0 1.454040 5.936076 7.061420 41 1 0 1.973112 8.705239 2.482060 42 1 0 0.544979 10.954415 -0.884947 43 1 0 -1.528243 11.547341 0.425288 44 1 0 -0.975350 11.056831 4.874949 45 1 0 -0.275458 10.079374 6.178278 46 1 0 -0.498770 6.482912 3.651686 47 1 0 -2.274096 6.495430 3.601926 48 1 0 -1.346549 7.413049 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893702 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621611 4.241520 4.796238 0.000000 5 N 5.414557 3.856534 5.490901 2.828658 0.000000 6 N 5.919707 5.157813 6.042335 3.047504 1.349156 7 N 7.604422 5.265453 5.337841 4.418645 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352930 9 N 9.344760 12.619558 13.021913 8.917800 10.076306 10 C 7.199895 5.798035 5.910351 3.991497 2.080886 11 C 6.558504 3.963116 5.038443 3.755485 1.344683 12 C 4.052305 3.005568 5.794574 2.422961 1.442510 13 C 4.016603 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985707 5.900327 2.441730 3.831675 15 C 3.744884 3.802752 5.648785 2.947188 5.025300 16 C 1.735204 4.200380 7.172680 2.922229 4.251204 17 C 1.714895 6.302777 9.520072 4.939669 5.875722 18 C 2.541704 6.310710 8.753977 4.025336 5.294817 19 C 8.183995 11.505320 12.133053 7.885009 9.079587 20 C 3.979910 7.584071 9.423500 4.682784 5.989993 21 C 4.700393 8.668146 10.762207 5.995306 6.961763 22 C 6.075005 9.888577 11.538848 6.873698 7.864408 23 C 6.759512 10.151967 11.111027 6.675651 7.918079 24 C 6.290283 9.249943 9.820007 5.528707 7.079081 25 C 4.972986 7.936214 8.906013 4.399570 6.067773 26 C 5.254925 2.375896 3.627928 2.357818 2.957471 27 C 6.423561 3.626350 2.351210 2.647476 3.572288 28 C 7.602562 4.082040 1.346480 4.033906 4.571038 29 C 7.848728 3.620304 2.356024 4.946771 5.044697 30 C 6.926962 2.346885 3.614200 4.797123 4.627076 31 C 5.594284 1.355584 4.073177 3.684670 3.620959 32 H 7.995272 6.872215 6.520292 4.708737 3.122896 33 H 6.727685 3.342513 4.857870 4.248767 2.133473 34 H 4.075998 4.769018 5.747060 0.978935 3.239003 35 H 2.859139 2.265269 6.244622 3.361279 4.105007 36 H 2.450968 7.214961 10.599814 6.001003 6.794068 37 H 4.426847 8.678259 11.294526 6.499043 7.204653 38 H 6.776532 10.749973 12.579422 7.892433 8.703895 39 H 7.115613 9.692786 9.656672 5.724403 7.419449 40 H 4.911226 7.321548 7.913947 3.566900 5.595398 41 H 6.561539 4.514795 2.592937 2.248800 3.694724 42 H 8.887551 4.508484 2.599922 5.991654 6.007344 43 H 7.369017 2.559814 4.514188 5.767159 5.363692 44 H 4.107638 2.313170 6.129204 3.365008 2.072306 45 H 3.473238 3.845171 6.735419 2.717108 2.046701 46 H 4.221822 4.646447 5.538030 2.604615 5.144910 47 H 3.518582 4.379053 6.626820 3.933537 5.938517 48 H 4.646181 3.474806 4.927621 3.338422 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431052 6.391818 0.000000 9 N 9.085158 11.164536 7.616792 0.000000 10 C 1.321610 1.358164 5.711704 9.852684 0.000000 11 C 2.203357 1.322123 5.622932 11.242247 2.086688 12 C 2.430739 3.595059 3.343922 9.959351 3.466979 13 C 3.268104 4.342755 2.936114 9.932268 4.233656 14 C 4.599728 5.839201 2.466886 10.018993 5.691441 15 C 5.704695 6.833712 3.156091 10.326836 6.707645 16 C 4.712095 6.398677 1.304333 8.879887 5.969636 17 C 5.998751 8.002769 2.305024 7.760158 7.319205 18 C 5.209798 7.322971 1.376178 6.856056 6.514279 19 C 8.155812 10.294420 6.471120 1.163372 9.010105 20 C 5.577829 7.807472 2.454856 5.389418 6.800968 21 C 6.465010 8.721708 3.724418 4.831549 7.651671 22 C 7.178002 9.432650 4.867730 3.509079 8.254505 23 C 7.109544 9.314034 5.075015 2.592271 8.085190 24 C 6.310936 8.461244 4.238823 3.509213 7.280976 25 C 5.494713 7.669281 2.858277 4.832110 6.598647 26 C 3.955459 4.229449 4.394130 11.252564 4.539598 27 C 4.283722 4.257606 5.156638 11.401317 4.590552 28 C 5.347325 4.780143 6.511547 12.710146 5.399590 29 C 6.047915 5.251586 7.185709 13.808741 6.091076 30 C 5.820415 5.224352 6.662942 13.694752 6.051952 31 C 4.844075 4.732865 5.331291 12.482492 5.326506 32 H 2.100660 2.150703 6.337828 9.554334 1.081679 33 H 3.230893 2.150493 6.104622 12.184574 3.146808 34 H 3.245673 4.995468 1.870687 8.083819 4.361183 35 H 5.084544 6.084250 3.317759 10.924784 6.118692 36 H 6.862819 8.894412 3.349041 7.722185 8.172622 37 H 6.827072 9.044404 4.066042 5.637505 8.043317 38 H 7.998356 10.238874 5.828088 3.490270 9.046025 39 H 6.583367 8.611433 4.881050 3.490886 7.425981 40 H 5.112992 7.166253 2.511535 5.648129 6.184465 41 H 4.070498 4.330619 4.901802 10.585478 4.386834 42 H 6.984907 5.956877 8.262009 14.806539 6.898217 43 H 6.625575 5.913554 7.425714 14.613678 6.835784 44 H 3.262950 3.967108 4.052268 10.891602 4.125073 45 H 2.528185 4.201303 2.746056 9.134577 3.763263 46 H 5.591814 6.854571 2.958824 9.579588 6.576972 47 H 6.618228 7.837111 3.472620 10.541170 7.685546 48 H 6.028579 6.809863 4.157299 11.270436 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953195 2.505703 1.501892 2.481010 17 C 7.163178 4.732699 4.781181 3.914677 4.691753 18 C 6.620818 4.331970 4.226436 3.661897 4.345058 19 C 10.283950 8.883728 8.850379 8.888762 9.227554 20 C 7.323159 5.299769 5.225424 4.916012 5.463375 21 C 8.297296 6.323692 6.461965 6.129582 6.763480 22 C 9.169038 7.399762 7.522644 7.323794 7.871661 23 C 9.172330 7.598253 7.554881 7.514454 7.902483 24 C 8.301210 6.773189 6.532764 6.569447 6.830682 25 C 7.334551 5.583049 5.284164 5.209678 5.523110 26 C 3.186990 2.502847 1.520204 2.534762 3.001301 27 C 3.558678 3.558897 2.529422 3.631764 3.688050 28 C 4.185990 4.691687 3.804271 4.784156 4.697499 29 C 4.493379 5.048922 4.347064 5.135737 5.137934 30 C 4.198645 4.366754 3.844404 4.425712 4.665962 31 C 3.550106 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596356 7.553062 33 H 1.080664 2.847369 3.527439 4.801007 5.821618 34 H 4.367851 2.664209 1.921353 2.471336 3.047982 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081397 5.685945 5.839990 4.953253 5.697590 37 H 8.536306 6.468898 6.753558 6.299203 7.052297 38 H 10.000302 8.254360 8.482523 8.257726 8.857436 39 H 8.558335 7.242879 6.880273 7.044925 7.164080 40 H 6.801330 5.117942 4.578778 4.582145 4.735597 41 H 3.866231 3.802877 2.723067 3.875151 3.838121 42 H 5.317318 6.094078 5.431388 6.189477 6.109230 43 H 4.861309 5.049462 4.694528 5.099566 5.379332 44 H 2.727155 1.090495 2.193534 2.810509 4.225312 45 H 3.309752 1.091109 2.181672 2.753609 4.188534 46 H 5.989651 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726344 6.610086 5.692689 0.000000 20 C 3.590448 2.535598 1.466745 4.226046 0.000000 21 C 4.716913 3.032129 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942894 3.760036 2.451130 2.424764 25 C 4.148633 3.760447 2.481928 3.717060 1.403020 26 C 3.850538 6.217346 5.715417 10.201494 6.704822 27 C 4.868684 7.214053 6.515480 10.418053 7.307861 28 C 6.128997 8.515350 7.874787 11.749999 8.692423 29 C 6.577152 8.977097 8.523772 12.808450 9.494577 30 C 5.864867 8.202109 7.933817 12.641159 9.044729 31 C 4.514113 6.830387 6.574634 11.406108 7.713062 32 H 6.760685 7.930244 7.035221 8.807478 7.110782 33 H 5.676588 7.563473 7.156860 11.195690 8.010058 34 H 2.411572 4.130461 3.107315 7.020439 3.705658 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611670 2.942312 37 H 4.824470 2.746867 2.727993 4.584371 2.163249 38 H 6.862315 5.077542 4.648186 2.673236 3.408984 39 H 6.175243 5.882381 4.631240 2.673440 3.409785 40 H 3.767090 4.026924 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645630 6.838939 42 H 7.644929 10.048612 9.603721 13.823507 10.567166 43 H 6.510230 8.766092 8.639192 13.541787 9.826111 44 H 3.358536 5.079295 4.952740 9.799785 6.063227 45 H 2.559666 3.873049 3.486729 8.044836 4.416087 46 H 2.756277 4.797543 4.168462 8.517319 5.049753 47 H 2.702844 4.532568 4.420773 9.432601 5.596545 48 H 3.435154 5.726783 5.396694 10.188773 6.502490 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967751 8.999347 8.948746 7.848956 6.649169 27 C 8.626407 9.519896 9.267740 8.056531 6.988400 28 C 10.012704 10.904170 10.626536 9.394509 8.353503 29 C 10.779929 11.772539 11.621582 10.443300 9.318887 30 C 10.267461 11.363464 11.376514 10.290897 9.073317 31 C 8.911963 10.034643 10.110560 9.076338 7.823794 32 H 7.870858 8.303506 8.027309 7.276933 6.788546 33 H 9.013799 9.972185 10.032688 9.142595 8.093496 34 H 5.029106 5.919979 5.767523 4.660872 3.470317 35 H 6.798026 8.064150 8.383623 7.524477 6.151319 36 H 2.940067 4.261571 5.278892 5.290525 4.290613 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173510 8.950661 8.566805 7.304551 6.340157 42 H 11.858478 12.838615 12.658133 11.460027 10.359183 43 H 11.003504 12.152390 12.248222 11.207625 9.956466 44 H 7.008758 8.164218 8.485011 7.726932 6.498106 45 H 5.334774 6.432236 6.740328 6.042865 4.862315 46 H 6.414288 7.393182 7.255110 6.088655 4.861359 47 H 6.810869 7.960171 8.092004 7.109722 5.797911 48 H 7.817831 8.910147 8.888490 7.763995 6.487881 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505317 5.409707 6.183882 6.968703 7.043648 33 H 3.030662 3.512075 3.879361 3.860342 3.416330 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062525 4.102167 36 H 7.271773 8.289728 9.586770 10.019100 9.199820 37 H 8.272256 9.072979 10.446398 11.099572 10.462140 38 H 9.974963 10.538940 11.924217 12.763885 12.310520 39 H 8.074751 8.095907 9.377905 10.519148 10.509587 40 H 5.839972 6.066718 7.409633 8.421525 8.264760 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961397 4.031805 45 H 3.453183 4.464926 5.683818 6.108720 5.414064 46 H 3.329987 3.685401 4.785854 5.490958 5.257440 47 H 4.009112 4.748893 5.679455 6.002245 5.433259 48 H 2.665062 3.207688 3.966855 4.283290 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.360998 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989130 4.939236 0.000000 35 H 2.822374 7.099865 4.712153 3.477652 0.000000 36 H 7.829593 8.735616 8.487376 5.170396 5.219459 37 H 9.082714 8.330926 9.187282 5.557941 6.815581 38 H 10.966889 9.052497 10.808150 6.942217 8.936789 39 H 9.373930 7.330145 9.424469 4.961413 8.060590 40 H 7.073573 6.440845 7.518571 2.702763 5.604251 41 H 3.371261 5.056072 4.098354 3.176403 4.531536 42 H 3.392062 7.725356 4.622344 6.934255 6.071687 43 H 2.137792 7.847875 3.938387 6.552724 4.573019 44 H 2.798013 5.163448 2.683089 3.642088 2.564054 45 H 4.096692 4.614387 3.792526 2.553048 3.056116 46 H 4.259935 7.311403 6.160077 2.614716 3.063811 47 H 4.433112 8.530627 6.745531 3.861261 2.517165 48 H 3.079326 7.764581 5.621799 3.716567 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324853 0.000000 38 H 4.726924 2.462430 0.000000 39 H 6.304286 4.964000 4.308053 0.000000 40 H 4.757448 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731379 9.990714 7.242130 5.376638 42 H 11.087235 12.184093 13.834451 11.493623 9.442186 43 H 9.715360 11.115005 13.068760 11.478066 9.187957 44 H 5.965127 7.011269 8.965110 8.253680 6.074925 45 H 4.771741 5.428768 7.244227 6.627728 4.575808 46 H 5.813796 6.860505 8.424263 6.308055 3.967213 47 H 5.432620 7.011656 8.900195 7.514940 5.116637 48 H 6.732039 8.111481 9.907127 8.017523 5.634196 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958045 4.510629 0.000000 45 H 4.539420 7.164354 6.068055 1.773115 0.000000 46 H 3.523770 6.454827 6.092446 4.758596 4.400917 47 H 4.916923 6.925443 6.014078 4.910572 4.845286 48 H 3.563210 5.188127 4.585724 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737404 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431259567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887173286 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000010 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 436. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3498 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3050 809. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000359 -0.000002969 -0.000001823 2 9 -0.000000552 -0.000001603 -0.000000994 3 9 0.000002141 0.000002572 0.000001274 4 8 0.000000634 0.000000863 0.000000431 5 7 -0.000002061 0.000000633 0.000000899 6 7 -0.000002361 0.000001493 0.000001170 7 7 -0.000002659 0.000002235 0.000001778 8 7 0.000000368 -0.000000926 -0.000000633 9 7 0.000000163 0.000002044 0.000001292 10 6 -0.000002752 0.000002290 0.000001992 11 6 -0.000002543 0.000000955 0.000001179 12 6 -0.000001293 -0.000000302 -0.000000019 13 6 0.000000010 -0.000000151 -0.000000146 14 6 0.000000790 -0.000001231 -0.000001014 15 6 0.000002252 -0.000001207 -0.000001132 16 6 0.000000495 -0.000001764 -0.000000991 17 6 -0.000000291 -0.000002581 -0.000001595 18 6 0.000000083 -0.000001319 -0.000000900 19 6 0.000000103 0.000001484 0.000000886 20 6 0.000000020 -0.000000600 -0.000000497 21 6 -0.000000703 -0.000001043 -0.000000542 22 6 -0.000000701 -0.000000317 -0.000000083 23 6 0.000000186 0.000000710 0.000000479 24 6 0.000000802 0.000001144 0.000000595 25 6 0.000000754 0.000000482 0.000000136 26 6 0.000000562 0.000000116 0.000000001 27 6 0.000001148 0.000001204 0.000000616 28 6 0.000001395 0.000001588 0.000000718 29 6 0.000001136 0.000000787 0.000000332 30 6 0.000000424 -0.000000274 -0.000000198 31 6 0.000000178 -0.000000542 -0.000000472 32 1 -0.000002982 0.000003073 0.000002446 33 1 -0.000002321 0.000000715 0.000000784 34 1 0.000000576 0.000000446 0.000000169 35 1 0.000000348 -0.000002023 -0.000001317 36 1 -0.000000724 -0.000003101 -0.000001870 37 1 -0.000001285 -0.000001870 -0.000000945 38 1 -0.000001226 -0.000000627 -0.000000175 39 1 0.000001405 0.000001993 0.000001016 40 1 0.000001354 0.000000735 0.000000273 41 1 0.000001458 0.000001816 0.000000917 42 1 0.000001354 0.000001082 0.000000464 43 1 0.000000143 -0.000000873 -0.000000571 44 1 -0.000001854 -0.000001088 -0.000000284 45 1 -0.000001686 -0.000000637 -0.000000154 46 1 0.000002731 -0.000000453 -0.000000736 47 1 0.000002739 -0.000001959 -0.000001693 48 1 0.000002598 -0.000000998 -0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003101 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 0.000000181 RMS 0.000000044 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= -1.73D-11 DEPred=-1.00D-11 R= 1.72D+00 Trust test= 1.72D+00 RLast= 6.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-3.44966275D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278084D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00001 -0.00001 2.59040 D16 0.54158 -0.00000 0.00000 -0.00001 -0.00001 0.54157 D17 1.48100 0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00608 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07742 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32950 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85476 0.00000 0.00000 0.00002 0.00002 2.85479 D74 -0.28469 0.00000 0.00000 0.00002 0.00002 -0.28466 D75 -0.29986 0.00000 0.00000 0.00003 0.00003 -0.29983 D76 2.84388 0.00000 0.00000 0.00003 0.00003 2.84390 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 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 0.000020 0.000004 NO Predicted change in Energy=-9.488745D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995285 7.984992 6.707000 2 9 0 -2.013257 10.796957 2.824106 3 9 0 2.465004 9.474909 0.055339 4 8 0 1.049349 8.394185 4.508634 5 7 0 1.082630 11.161257 5.094714 6 7 0 2.109828 10.877147 5.921980 7 7 0 2.698297 12.493215 4.451690 8 7 0 -0.529510 7.361454 6.476906 9 7 0 3.814724 4.262541 11.911970 10 6 0 3.050883 11.702718 5.498307 11 6 0 1.451409 12.117202 4.223884 12 6 0 -0.144338 10.404384 5.144986 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387561 8.322385 4.373126 15 6 0 -1.376796 7.100107 3.447923 16 6 0 -1.519751 7.874607 5.800606 17 6 0 -2.201347 7.297035 8.062449 18 6 0 -0.888213 7.035640 7.764944 19 6 0 3.015740 4.734966 11.210633 20 6 0 0.111599 6.450097 8.664308 21 6 0 -0.089919 6.416681 10.052584 22 6 0 0.857135 5.851883 10.892020 23 6 0 2.034204 5.314805 10.349165 24 6 0 2.251426 5.349823 8.964343 25 6 0 1.294778 5.913937 8.134132 26 6 0 0.063573 9.644276 2.769432 27 6 0 1.204420 9.322826 2.034225 28 6 0 1.351657 9.799483 0.739532 29 6 0 0.395582 10.598720 0.128777 30 6 0 -0.747997 10.925732 0.851695 31 6 0 -0.893004 10.448036 2.145213 32 1 0 4.024829 11.739397 5.967471 33 1 0 0.788540 12.504020 3.463088 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957266 4.125858 36 1 0 -2.739491 7.104877 8.980149 37 1 0 -0.985599 6.851365 10.484964 38 1 0 0.697373 5.831389 11.965103 39 1 0 3.163182 4.933159 8.548629 40 1 0 1.454069 5.936135 7.061428 41 1 0 1.973103 8.705232 2.482055 42 1 0 0.544974 10.954414 -0.884949 43 1 0 -1.528244 11.547349 0.425290 44 1 0 -0.975344 11.056835 4.874954 45 1 0 -0.275453 10.079371 6.178278 46 1 0 -0.498780 6.482916 3.651681 47 1 0 -2.274107 6.495436 3.601928 48 1 0 -1.346563 7.413056 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893710 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621614 4.241521 4.796236 0.000000 5 N 5.414565 3.856539 5.490904 2.828654 0.000000 6 N 5.919712 5.157817 6.042342 3.047501 1.349156 7 N 7.604431 5.265459 5.337837 4.418633 2.190427 8 N 2.553779 5.229449 7.393939 2.726430 4.352925 9 N 9.344761 12.619557 13.021913 8.917800 10.076289 10 C 7.199901 5.798040 5.910354 3.991489 2.080886 11 C 6.558514 3.963122 5.038439 3.755475 1.344683 12 C 4.052314 3.005571 5.794575 2.422959 1.442509 13 C 4.016607 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744878 3.802753 5.648782 2.947190 5.025300 16 C 1.735205 4.200384 7.172679 2.922229 4.251204 17 C 1.714895 6.302783 9.520072 4.939672 5.875727 18 C 2.541705 6.310714 8.753977 4.025338 5.294815 19 C 8.183996 11.505319 12.133052 7.885009 9.079570 20 C 3.979910 7.584073 9.423500 4.682785 5.989986 21 C 4.700392 8.668157 10.762217 5.995318 6.961778 22 C 6.075004 9.888586 11.538857 6.873708 7.864417 23 C 6.759514 10.151967 11.111026 6.675652 7.918065 24 C 6.290285 9.249935 9.819996 5.528696 7.079045 25 C 4.972989 7.936206 8.906001 4.399557 6.067737 26 C 5.254928 2.375896 3.627928 2.357817 2.957472 27 C 6.423562 3.626350 2.351210 2.647475 3.572290 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848730 3.620304 2.356024 4.946770 5.044701 30 C 6.926966 2.346885 3.614200 4.797122 4.627081 31 C 5.594289 1.355584 4.073177 3.684670 3.620963 32 H 7.995277 6.872220 6.520297 4.708729 3.122896 33 H 6.727698 3.342518 4.857859 4.248757 2.133473 34 H 4.076001 4.769019 5.747059 0.978935 3.238996 35 H 2.859139 2.265272 6.244623 3.361279 4.105007 36 H 2.450967 7.214966 10.599814 6.001006 6.794074 37 H 4.426845 8.678279 11.294544 6.499064 7.204689 38 H 6.776531 10.749986 12.579437 7.892448 8.703916 39 H 7.115616 9.692771 9.656652 5.724382 7.419395 40 H 4.911231 7.321532 7.913924 3.566871 5.595340 41 H 6.561538 4.514795 2.592937 2.248799 3.694724 42 H 8.887553 4.508484 2.599922 5.991653 6.007348 43 H 7.369022 2.559813 4.514188 5.767159 5.363697 44 H 4.107648 2.313175 6.129206 3.365007 2.072307 45 H 3.473248 3.845174 6.735419 2.717105 2.046700 46 H 4.221818 4.646447 5.538024 2.604615 5.144908 47 H 3.518572 4.379056 6.626818 3.933538 5.938516 48 H 4.646176 3.474806 4.927621 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431044 6.391809 0.000000 9 N 9.085134 11.164506 7.616794 0.000000 10 C 1.321610 1.358164 5.711694 9.852653 0.000000 11 C 2.203357 1.322124 5.622925 11.242225 2.086688 12 C 2.430738 3.595059 3.343919 9.959341 3.466979 13 C 3.268104 4.342751 2.936114 9.932266 4.233654 14 C 4.599727 5.839198 2.466887 10.018995 5.691438 15 C 5.704694 6.833707 3.156095 10.326846 6.707641 16 C 4.712093 6.398675 1.304333 8.879888 5.969633 17 C 5.998753 8.002773 2.305024 7.760159 7.319207 18 C 5.209793 7.322967 1.376178 6.856057 6.514273 19 C 8.155790 10.294393 6.471121 1.163372 9.010076 20 C 5.577818 7.807461 2.454856 5.389419 6.800955 21 C 6.465024 8.721722 3.724421 4.831549 7.651685 22 C 7.178009 9.432657 4.867732 3.509079 8.254511 23 C 7.109524 9.314012 5.075016 2.592271 8.085165 24 C 6.310890 8.461194 4.238822 3.509214 7.280922 25 C 5.494668 7.669234 2.858274 4.832110 6.598596 26 C 3.955463 4.229446 4.394130 11.252564 4.539599 27 C 4.283727 4.257602 5.156638 11.401317 4.590553 28 C 5.347331 4.780141 6.511547 12.710146 5.399594 29 C 6.047922 5.251588 7.185710 13.808741 6.091082 30 C 5.820422 5.224357 6.662943 13.694751 6.051958 31 C 4.844080 4.732868 5.331292 12.482491 5.326511 32 H 2.100660 2.150703 6.337816 9.554297 1.081679 33 H 3.230893 2.150493 6.104617 12.184555 3.146808 34 H 3.245665 4.995454 1.870688 8.083820 4.361171 35 H 5.084543 6.084251 3.317759 10.924785 6.118691 36 H 6.862822 8.894418 3.349041 7.722188 8.172626 37 H 6.827109 9.044444 4.066047 5.637504 8.043356 38 H 7.998377 10.238897 5.828091 3.490270 9.046047 39 H 6.583299 8.611358 4.881047 3.490887 7.425901 40 H 5.112921 7.166181 2.511531 5.648129 6.184387 41 H 4.070502 4.330610 4.901800 10.585479 4.386833 42 H 6.984914 5.956880 8.262009 14.806538 6.898224 43 H 6.625582 5.913561 7.425715 14.613676 6.835791 44 H 3.262949 3.967112 4.052266 10.891591 4.125074 45 H 2.528182 4.201303 2.746051 9.134565 3.763261 46 H 5.591812 6.854561 2.958829 9.579601 6.576965 47 H 6.618226 7.837107 3.472622 10.541180 7.685542 48 H 6.028581 6.809860 4.157303 11.270447 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325131 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811377 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953197 2.505704 1.501892 2.481009 17 C 7.163185 4.732705 4.781184 3.914677 4.691750 18 C 6.620817 4.331971 4.226437 3.661897 4.345059 19 C 10.283929 8.883719 8.850378 8.888764 9.227563 20 C 7.323151 5.299766 5.225424 4.916013 5.463379 21 C 8.297312 6.323706 6.461976 6.129586 6.763481 22 C 9.169047 7.399771 7.522652 7.323798 7.871664 23 C 9.172313 7.598246 7.554881 7.514456 7.902491 24 C 8.301169 6.773165 6.532753 6.569447 6.830694 25 C 7.334513 5.583025 5.284151 5.209677 5.523121 26 C 3.186987 2.502848 1.520204 2.534762 3.001301 27 C 3.558673 3.558898 2.529422 3.631763 3.688048 28 C 4.185987 4.691688 3.804271 4.784155 4.697497 29 C 4.493380 5.048924 4.347065 5.135737 5.137932 30 C 4.198648 4.366756 3.844404 4.425713 4.665962 31 C 3.550108 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596352 7.553058 33 H 1.080664 2.847370 3.527434 4.801006 5.821615 34 H 4.367840 2.664206 1.921353 2.471337 3.047986 35 H 4.861885 2.744815 2.170122 1.093028 2.158158 36 H 8.081405 5.685952 5.839993 4.953252 5.697586 37 H 8.536344 6.468928 6.753579 6.299209 7.052294 38 H 10.000324 8.254378 8.482537 8.257731 8.857436 39 H 8.558274 7.242843 6.880254 7.044923 7.164096 40 H 6.801269 5.117901 4.578754 4.582141 4.735615 41 H 3.866222 3.802878 2.723067 3.875150 3.838119 42 H 5.317319 6.094080 5.431388 6.189477 6.109228 43 H 4.861315 5.049465 4.694528 5.099568 5.379332 44 H 2.727159 1.090495 2.193534 2.810511 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989644 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217349 5.715419 10.201494 6.704822 27 C 4.868683 7.214053 6.515480 10.418052 7.307861 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977099 8.523774 12.808449 9.494578 30 C 5.864869 8.202112 7.933819 12.641159 9.044730 31 C 4.514116 6.830391 6.574636 11.406107 7.713063 32 H 6.760681 7.930244 7.035213 8.807444 7.110766 33 H 5.676589 7.563481 7.156861 11.195673 8.010052 34 H 2.411574 4.130464 3.107317 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611673 2.942314 37 H 4.824474 2.746861 2.727994 4.584370 2.163250 38 H 6.862317 5.077539 4.648186 2.673236 3.408985 39 H 6.175241 5.882385 4.631241 2.673440 3.409786 40 H 3.767088 4.026929 2.681443 4.593204 2.153046 41 H 4.889044 7.109842 6.235671 9.645630 6.838939 42 H 7.644930 10.048614 9.603722 13.823507 10.567167 43 H 6.510232 8.766096 8.639194 13.541786 9.826112 44 H 3.358539 5.079301 4.952741 9.799775 6.063224 45 H 2.559667 3.873055 3.486729 8.044825 4.416082 46 H 2.756278 4.797541 4.168465 8.517332 5.049760 47 H 2.702842 4.532561 4.420772 9.432610 5.596547 48 H 3.435154 5.726780 5.396695 10.188783 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967762 8.999356 8.948746 7.848946 6.649158 27 C 8.626418 9.519905 9.267740 8.056521 6.988388 28 C 10.012714 10.904179 10.626536 9.394498 8.353492 29 C 10.779940 11.772548 11.621582 10.443290 9.318876 30 C 10.267472 11.363473 11.376514 10.290887 9.073308 31 C 8.911974 10.034652 10.110560 9.076329 7.823784 32 H 7.870871 8.303510 8.027279 7.276872 6.788489 33 H 9.013815 9.972195 10.032675 9.142559 8.093463 34 H 5.029118 5.919988 5.767524 4.660862 3.470305 35 H 6.798029 8.064152 8.383623 7.524474 6.151316 36 H 2.940062 4.261568 5.278895 5.290531 4.290619 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413705 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173520 8.950670 8.566805 7.304539 6.340144 42 H 11.858489 12.838624 12.658133 11.460017 10.359173 43 H 11.003514 12.152399 12.248221 11.207616 9.956457 44 H 7.008770 8.164226 8.485003 7.726910 6.498084 45 H 5.334788 6.432244 6.740319 6.042839 4.862287 46 H 6.414290 7.393187 7.255122 6.088671 4.861375 47 H 6.810863 7.960168 8.092011 7.109738 5.797927 48 H 7.817833 8.910151 8.888499 7.764007 6.487891 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409709 6.183887 6.968710 7.043655 33 H 3.030656 3.512065 3.879353 3.860338 3.416330 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009262 5.062527 4.102169 36 H 7.271775 8.289729 9.586771 10.019102 9.199823 37 H 8.272276 9.072999 10.446417 11.099592 10.462160 38 H 9.974977 10.538955 11.924232 12.763899 12.310534 39 H 8.074733 8.095888 9.377886 10.519130 10.509569 40 H 5.839950 6.066694 7.409610 8.421505 8.264742 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978429 4.908929 4.961401 4.031809 45 H 3.453184 4.464926 5.683818 6.108721 5.414066 46 H 3.329984 3.685396 4.785849 5.490954 5.257437 47 H 4.009112 4.748892 5.679454 6.002245 5.433260 48 H 2.665062 3.207688 3.966854 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989117 4.939226 0.000000 35 H 2.822377 7.099864 4.712157 3.477652 0.000000 36 H 7.829596 8.735619 8.487386 5.170400 5.219458 37 H 9.082734 8.330966 9.187320 5.557960 6.815587 38 H 10.966903 9.052520 10.808172 6.942230 8.936792 39 H 9.373913 7.330054 9.424415 4.961395 8.060586 40 H 7.073554 6.440761 7.518517 2.702733 5.604247 41 H 3.371261 5.056071 4.098342 3.176402 4.531535 42 H 3.392062 7.725364 4.622340 6.934254 6.071689 43 H 2.137792 7.847883 3.938391 6.552724 4.573022 44 H 2.798017 5.163449 2.683095 3.642086 2.564056 45 H 4.096694 4.614385 3.792528 2.553044 3.056115 46 H 4.259933 7.311396 6.160070 2.614720 3.063811 47 H 4.433114 8.530622 6.745529 3.861263 2.517166 48 H 3.079326 7.764581 5.621796 3.716572 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324839 0.000000 38 H 4.726918 2.462429 0.000000 39 H 6.304294 4.963999 4.308053 0.000000 40 H 4.757458 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731397 9.990728 7.242109 5.376611 42 H 11.087237 12.184113 13.834466 11.493604 9.442166 43 H 9.715364 11.115025 13.068774 11.478049 9.187940 44 H 5.965133 7.011298 8.965126 8.253647 6.074890 45 H 4.771748 5.428800 7.244245 6.627689 4.575763 46 H 5.813794 6.860504 8.424266 6.308076 3.967237 47 H 5.432611 7.011642 8.900188 7.514963 5.116665 48 H 6.732035 8.111480 9.907130 8.017538 5.634211 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958049 4.510633 0.000000 45 H 4.539420 7.164355 6.068057 1.773115 0.000000 46 H 3.523765 6.454822 6.092444 4.758597 4.400915 47 H 4.916920 6.925443 6.014080 4.910574 4.845285 48 H 3.563211 5.188126 4.585723 4.419878 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8433077564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888991294 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000011 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1023. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 2725 2708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1023. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2354 79. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000114 -0.000003050 -0.000001904 2 9 -0.000000483 -0.000001648 -0.000000891 3 9 0.000002093 0.000002596 0.000001292 4 8 0.000000630 0.000000627 0.000000326 5 7 -0.000002037 0.000000768 0.000000708 6 7 -0.000002186 0.000001413 0.000001385 7 7 -0.000002966 0.000002117 0.000001904 8 7 0.000000496 -0.000000840 -0.000000619 9 7 0.000000097 0.000002081 0.000001221 10 6 -0.000002717 0.000002319 0.000001860 11 6 -0.000002308 0.000001226 0.000001047 12 6 -0.000001537 -0.000000403 0.000000023 13 6 0.000000202 -0.000000198 -0.000000129 14 6 0.000000750 -0.000001372 -0.000000930 15 6 0.000002338 -0.000001142 -0.000001126 16 6 0.000000298 -0.000001539 -0.000001172 17 6 -0.000000398 -0.000002494 -0.000001499 18 6 -0.000000015 -0.000001424 -0.000000854 19 6 0.000000353 0.000001330 0.000001118 20 6 0.000000049 -0.000000684 -0.000000350 21 6 -0.000000688 -0.000000975 -0.000000572 22 6 -0.000000749 -0.000000267 -0.000000068 23 6 -0.000000031 0.000000819 0.000000392 24 6 0.000000827 0.000001140 0.000000429 25 6 0.000000754 0.000000430 0.000000149 26 6 0.000000439 0.000000169 0.000000022 27 6 0.000001192 0.000001249 0.000000555 28 6 0.000001493 0.000001509 0.000000747 29 6 0.000001100 0.000000827 0.000000324 30 6 0.000000456 -0.000000265 -0.000000276 31 6 0.000000126 -0.000000608 -0.000000333 32 1 -0.000003046 0.000003080 0.000002458 33 1 -0.000002311 0.000000649 0.000000835 34 1 0.000000530 0.000000458 0.000000211 35 1 0.000000352 -0.000001991 -0.000001344 36 1 -0.000000666 -0.000003138 -0.000001862 37 1 -0.000001272 -0.000001821 -0.000000953 38 1 -0.000001198 -0.000000608 -0.000000165 39 1 0.000001408 0.000001935 0.000001022 40 1 0.000001335 0.000000709 0.000000223 41 1 0.000001450 0.000001828 0.000000906 42 1 0.000001354 0.000001083 0.000000457 43 1 0.000000138 -0.000000873 -0.000000580 44 1 -0.000001841 -0.000000985 -0.000000396 45 1 -0.000001739 -0.000000618 -0.000000074 46 1 0.000002710 -0.000000455 -0.000000743 47 1 0.000002730 -0.000001962 -0.000001701 48 1 0.000002602 -0.000001000 -0.000001073 ------------------------------------------------------------------- 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 0.000000258 RMS 0.000000048 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= 4.73D-11 DEPred=-9.49D-12 R=-4.98D+00 Trust test=-4.98D+00 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-3.98115432D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278073D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 -0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59041 D16 0.54157 0.00000 0.00000 0.00001 0.00001 0.54158 D17 1.48099 0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94595 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00608 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11333 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07742 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32950 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02835 D73 2.85479 -0.00000 0.00000 -0.00003 -0.00003 2.85476 D74 -0.28466 -0.00000 0.00000 -0.00003 -0.00003 -0.28469 D75 -0.29983 -0.00000 0.00000 -0.00003 -0.00003 -0.29986 D76 2.84390 -0.00000 0.00000 -0.00003 -0.00003 2.84388 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.122451D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995279 7.985000 6.707002 2 9 0 -2.013258 10.796947 2.824103 3 9 0 2.465014 9.474919 0.055345 4 8 0 1.049352 8.394187 4.508638 5 7 0 1.082621 11.161264 5.094713 6 7 0 2.109822 10.877160 5.921978 7 7 0 2.698276 12.493239 4.451694 8 7 0 -0.529508 7.361450 6.476905 9 7 0 3.814717 4.262517 11.911963 10 6 0 3.050870 11.702740 5.498307 11 6 0 1.451392 12.117216 4.223887 12 6 0 -0.144343 10.404385 5.144985 13 6 0 -0.083827 9.167761 4.205479 14 6 0 -1.387557 8.322380 4.373125 15 6 0 -1.376785 7.100101 3.447924 16 6 0 -1.519748 7.874606 5.800606 17 6 0 -2.201342 7.297045 8.062452 18 6 0 -0.888210 7.035642 7.764945 19 6 0 3.015734 4.734947 11.210628 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089900 6.416713 10.052587 22 6 0 0.857152 5.851910 10.892022 23 6 0 2.034201 5.314793 10.349162 24 6 0 2.251405 5.349777 8.964336 25 6 0 1.294760 5.913897 8.134127 26 6 0 0.063577 9.644274 2.769433 27 6 0 1.204427 9.322831 2.034228 28 6 0 1.351664 9.799488 0.739535 29 6 0 0.395587 10.598720 0.128779 30 6 0 -0.747995 10.925728 0.851695 31 6 0 -0.893003 10.448030 2.145212 32 1 0 4.024814 11.739426 5.967472 33 1 0 0.788520 12.504031 3.463092 34 1 0 0.848975 7.941034 5.352922 35 1 0 -2.242247 8.957258 4.125853 36 1 0 -2.739485 7.104889 8.980154 37 1 0 -0.985564 6.851428 10.484969 38 1 0 0.697404 5.831442 11.965107 39 1 0 3.163146 4.933083 8.548619 40 1 0 1.454037 5.936070 7.061419 41 1 0 1.973112 8.705240 2.482061 42 1 0 0.544979 10.954415 -0.884947 43 1 0 -1.528243 11.547341 0.425288 44 1 0 -0.975351 11.056831 4.874948 45 1 0 -0.275459 10.079373 6.178278 46 1 0 -0.498769 6.482912 3.651686 47 1 0 -2.274095 6.495429 3.601925 48 1 0 -1.346548 7.413049 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893701 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621610 4.241520 4.796238 0.000000 5 N 5.414555 3.856535 5.490901 2.828658 0.000000 6 N 5.919704 5.157814 6.042336 3.047504 1.349156 7 N 7.604420 5.265454 5.337841 4.418645 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352930 9 N 9.344760 12.619558 13.021913 8.917800 10.076307 10 C 7.199892 5.798035 5.910352 3.991496 2.080886 11 C 6.558502 3.963117 5.038443 3.755485 1.344683 12 C 4.052303 3.005568 5.794574 2.422961 1.442510 13 C 4.016602 2.878394 4.880015 1.405139 2.474953 14 C 2.854047 2.985707 5.900328 2.441730 3.831674 15 C 3.744885 3.802752 5.648785 2.947188 5.025300 16 C 1.735204 4.200380 7.172681 2.922228 4.251203 17 C 1.714895 6.302776 9.520072 4.939669 5.875720 18 C 2.541704 6.310710 8.753977 4.025336 5.294816 19 C 8.183995 11.505320 12.133053 7.885009 9.079587 20 C 3.979910 7.584071 9.423500 4.682784 5.989992 21 C 4.700393 8.668145 10.762205 5.995304 6.961759 22 C 6.075005 9.888577 11.538846 6.873696 7.864405 23 C 6.759512 10.151967 11.111026 6.675651 7.918078 24 C 6.290283 9.249944 9.820007 5.528708 7.079083 25 C 4.972986 7.936215 8.906014 4.399572 6.067775 26 C 5.254925 2.375896 3.627928 2.357818 2.957471 27 C 6.423561 3.626350 2.351210 2.647476 3.572288 28 C 7.602562 4.082040 1.346480 4.033906 4.571038 29 C 7.848728 3.620304 2.356024 4.946771 5.044697 30 C 6.926961 2.346885 3.614200 4.797123 4.627076 31 C 5.594284 1.355584 4.073177 3.684670 3.620959 32 H 7.995269 6.872216 6.520293 4.708737 3.122896 33 H 6.727684 3.342514 4.857869 4.248767 2.133473 34 H 4.075997 4.769018 5.747060 0.978935 3.239003 35 H 2.859139 2.265269 6.244623 3.361279 4.105007 36 H 2.450968 7.214960 10.599814 6.001002 6.794065 37 H 4.426847 8.678257 11.294523 6.499040 7.204647 38 H 6.776532 10.749971 12.579420 7.892431 8.703891 39 H 7.115613 9.692787 9.656674 5.724405 7.419453 40 H 4.911226 7.321550 7.913949 3.566903 5.595403 41 H 6.561539 4.514795 2.592937 2.248800 3.694723 42 H 8.887551 4.508484 2.599922 5.991654 6.007344 43 H 7.369016 2.559814 4.514188 5.767159 5.363693 44 H 4.107636 2.313170 6.129203 3.365008 2.072306 45 H 3.473236 3.845171 6.735419 2.717108 2.046701 46 H 4.221823 4.646447 5.538031 2.604615 5.144910 47 H 3.518584 4.379053 6.626820 3.933537 5.938517 48 H 4.646182 3.474806 4.927622 3.338422 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431051 6.391817 0.000000 9 N 9.085157 11.164535 7.616793 0.000000 10 C 1.321610 1.358164 5.711703 9.852683 0.000000 11 C 2.203357 1.322123 5.622932 11.242247 2.086688 12 C 2.430739 3.595059 3.343922 9.959352 3.466979 13 C 3.268104 4.342755 2.936114 9.932268 4.233656 14 C 4.599728 5.839201 2.466886 10.018993 5.691441 15 C 5.704695 6.833712 3.156091 10.326836 6.707644 16 C 4.712094 6.398676 1.304333 8.879887 5.969635 17 C 5.998748 8.002766 2.305024 7.760158 7.319202 18 C 5.209796 7.322969 1.376178 6.856056 6.514277 19 C 8.155812 10.294419 6.471120 1.163372 9.010104 20 C 5.577828 7.807471 2.454856 5.389419 6.800967 21 C 6.465005 8.721703 3.724418 4.831550 7.651666 22 C 7.177998 9.432646 4.867729 3.509080 8.254500 23 C 7.109543 9.314033 5.075015 2.592271 8.085189 24 C 6.310939 8.461246 4.238823 3.509214 7.280978 25 C 5.494716 7.669283 2.858277 4.832110 6.598649 26 C 3.955460 4.229449 4.394130 11.252565 4.539599 27 C 4.283722 4.257607 5.156638 11.401317 4.590552 28 C 5.347325 4.780144 6.511547 12.710146 5.399591 29 C 6.047915 5.251587 7.185710 13.808742 6.091077 30 C 5.820416 5.224353 6.662942 13.694753 6.051953 31 C 4.844075 4.732866 5.331291 12.482492 5.326507 32 H 2.100660 2.150703 6.337827 9.554333 1.081679 33 H 3.230893 2.150493 6.104622 12.184574 3.146808 34 H 3.245673 4.995467 1.870687 8.083820 4.361182 35 H 5.084544 6.084250 3.317759 10.924785 6.118692 36 H 6.862815 8.894409 3.349041 7.722185 8.172618 37 H 6.827065 9.044397 4.066041 5.637506 8.043309 38 H 7.998350 10.238868 5.828087 3.490270 9.046018 39 H 6.583371 8.611437 4.881051 3.490887 7.425986 40 H 5.112997 7.166258 2.511536 5.648130 6.184470 41 H 4.070498 4.330618 4.901802 10.585478 4.386834 42 H 6.984907 5.956879 8.262009 14.806539 6.898219 43 H 6.625576 5.913555 7.425714 14.613678 6.835785 44 H 3.262950 3.967108 4.052268 10.891603 4.125073 45 H 2.528185 4.201303 2.746056 9.134578 3.763263 46 H 5.591814 6.854571 2.958823 9.579587 6.576971 47 H 6.618228 7.837111 3.472620 10.541170 7.685546 48 H 6.028579 6.809863 4.157299 11.270436 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953195 2.505703 1.501892 2.481010 17 C 7.163176 4.732697 4.781181 3.914677 4.691754 18 C 6.620817 4.331969 4.226435 3.661896 4.345058 19 C 10.283949 8.883729 8.850380 8.888763 9.227554 20 C 7.323158 5.299769 5.225423 4.916012 5.463374 21 C 8.297293 6.323690 6.461963 6.129582 6.763480 22 C 9.169035 7.399760 7.522643 7.323794 7.871661 23 C 9.172329 7.598253 7.554881 7.514454 7.902483 24 C 8.301211 6.773191 6.532765 6.569447 6.830681 25 C 7.334553 5.583051 5.284165 5.209678 5.523109 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558678 3.558897 2.529422 3.631765 3.688051 28 C 4.185990 4.691686 3.804271 4.784156 4.697499 29 C 4.493380 5.048922 4.347064 5.135737 5.137934 30 C 4.198646 4.366754 3.844404 4.425712 4.665962 31 C 3.550107 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596356 7.553062 33 H 1.080664 2.847369 3.527439 4.801007 5.821618 34 H 4.367851 2.664209 1.921353 2.471335 3.047982 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081395 5.685943 5.839989 4.953253 5.697591 37 H 8.536301 6.468894 6.753556 6.299202 7.052297 38 H 10.000297 8.254357 8.482521 8.257726 8.857436 39 H 8.558339 7.242882 6.880275 7.044926 7.164079 40 H 6.801335 5.117946 4.578781 4.582145 4.735596 41 H 3.866230 3.802877 2.723067 3.875151 3.838121 42 H 5.317319 6.094078 5.431388 6.189477 6.109230 43 H 4.861310 5.049462 4.694528 5.099566 5.379332 44 H 2.727155 1.090495 2.193534 2.810509 4.225312 45 H 3.309752 1.091109 2.181672 2.753609 4.188534 46 H 5.989651 4.211117 2.772594 2.166578 1.092407 47 H 6.772783 4.711350 3.507551 2.172200 1.092936 48 H 5.768929 4.233531 2.815952 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590448 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032129 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942894 3.760036 2.451131 2.424764 25 C 4.148633 3.760447 2.481928 3.717060 1.403020 26 C 3.850538 6.217346 5.715417 10.201495 6.704821 27 C 4.868684 7.214052 6.515479 10.418053 7.307861 28 C 6.128997 8.515350 7.874786 11.749999 8.692422 29 C 6.577152 8.977097 8.523772 12.808450 9.494577 30 C 5.864867 8.202108 7.933817 12.641160 9.044729 31 C 4.514113 6.830387 6.574634 11.406108 7.713062 32 H 6.760684 7.930240 7.035219 8.807477 7.110780 33 H 5.676588 7.563471 7.156860 11.195690 8.010057 34 H 2.411572 4.130461 3.107314 7.020439 3.705658 35 H 2.121070 4.272563 4.332322 9.781019 5.694211 36 H 3.491382 1.081063 2.215569 6.611670 2.942312 37 H 4.824470 2.746867 2.727993 4.584372 2.163249 38 H 6.862315 5.077542 4.648186 2.673237 3.408985 39 H 6.175243 5.882380 4.631240 2.673440 3.409785 40 H 3.767090 4.026923 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645630 6.838939 42 H 7.644929 10.048612 9.603721 13.823508 10.567166 43 H 6.510230 8.766091 8.639191 13.541787 9.826111 44 H 3.358536 5.079294 4.952740 9.799786 6.063227 45 H 2.559666 3.873047 3.486728 8.044837 4.416087 46 H 2.756277 4.797543 4.168461 8.517319 5.049752 47 H 2.702844 4.532569 4.420774 9.432601 5.596545 48 H 3.435154 5.726784 5.396694 10.188773 6.502489 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967750 8.999346 8.948746 7.848957 6.649170 27 C 8.626406 9.519895 9.267740 8.056532 6.988401 28 C 10.012702 10.904169 10.626536 9.394510 8.353504 29 C 10.779928 11.772538 11.621582 10.443301 9.318888 30 C 10.267460 11.363463 11.376514 10.290898 9.073318 31 C 8.911962 10.034642 10.110560 9.076339 7.823795 32 H 7.870852 8.303501 8.027307 7.276935 6.788547 33 H 9.013796 9.972183 10.032688 9.142597 8.093498 34 H 5.029105 5.919978 5.767523 4.660873 3.470319 35 H 6.798025 8.064149 8.383623 7.524477 6.151319 36 H 2.940068 4.261571 5.278892 5.290525 4.290612 37 H 1.085425 2.135493 3.390970 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159207 1.085231 2.150504 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173509 8.950659 8.566805 7.304552 6.340158 42 H 11.858477 12.838614 12.658133 11.460028 10.359184 43 H 11.003502 12.152389 12.248222 11.207626 9.956467 44 H 7.008756 8.164217 8.485011 7.726934 6.498108 45 H 5.334772 6.432234 6.740329 6.042868 4.862317 46 H 6.414288 7.393182 7.255110 6.088654 4.861357 47 H 6.810869 7.960171 8.092003 7.109720 5.797910 48 H 7.817831 8.910147 8.888490 7.763994 6.487880 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505317 5.409707 6.183884 6.968704 7.043649 33 H 3.030662 3.512074 3.879361 3.860342 3.416330 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062525 4.102167 36 H 7.271772 8.289727 9.586770 10.019100 9.199820 37 H 8.272253 9.072977 10.446395 11.099570 10.462138 38 H 9.974961 10.538939 11.924215 12.763883 12.310519 39 H 8.074753 8.095909 9.377907 10.519150 10.509588 40 H 5.839974 6.066721 7.409635 8.421527 8.264763 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978426 4.908926 4.961397 4.031805 45 H 3.453183 4.464926 5.683818 6.108720 5.414064 46 H 3.329987 3.685401 4.785855 5.490959 5.257440 47 H 4.009112 4.748894 5.679456 6.002246 5.433259 48 H 2.665062 3.207689 3.966855 4.283290 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360999 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989129 4.939236 0.000000 35 H 2.822374 7.099865 4.712154 3.477652 0.000000 36 H 7.829592 8.735612 8.487374 5.170396 5.219459 37 H 9.082712 8.330918 9.187277 5.557939 6.815580 38 H 10.966887 9.052489 10.808146 6.942215 8.936789 39 H 9.373932 7.330150 9.424473 4.961415 8.060590 40 H 7.073575 6.440851 7.518576 2.702766 5.604252 41 H 3.371261 5.056072 4.098353 3.176403 4.531536 42 H 3.392062 7.725358 4.622344 6.934255 6.071687 43 H 2.137792 7.847876 3.938388 6.552723 4.573020 44 H 2.798013 5.163448 2.683089 3.642088 2.564054 45 H 4.096692 4.614387 3.792526 2.553049 3.056116 46 H 4.259935 7.311403 6.160078 2.614715 3.063811 47 H 4.433112 8.530626 6.745531 3.861260 2.517165 48 H 3.079326 7.764581 5.621800 3.716567 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324854 0.000000 38 H 4.726925 2.462430 0.000000 39 H 6.304285 4.964000 4.308053 0.000000 40 H 4.757447 4.302352 4.962822 2.477660 0.000000 41 H 8.185042 8.731376 9.990712 7.242132 5.376640 42 H 11.087235 12.184091 13.834450 11.493625 9.442188 43 H 9.715360 11.115003 13.068758 11.478068 9.187959 44 H 5.965126 7.011266 8.965108 8.253684 6.074929 45 H 4.771738 5.428763 7.244224 6.627732 4.575812 46 H 5.813796 6.860505 8.424263 6.308053 3.967211 47 H 5.432621 7.011658 8.900197 7.514938 5.116634 48 H 6.732040 8.111481 9.907127 8.017522 5.634194 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958044 4.510628 0.000000 45 H 4.539420 7.164354 6.068055 1.773115 0.000000 46 H 3.523771 6.454827 6.092446 4.758596 4.400916 47 H 4.916923 6.925444 6.014078 4.910572 4.845286 48 H 3.563210 5.188128 4.585724 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737404 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431435982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887349693 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000012 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2937. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2390 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2937. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2390 71. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000335 -0.000002973 -0.000001832 2 9 -0.000000544 -0.000001606 -0.000001001 3 9 0.000002142 0.000002571 0.000001273 4 8 0.000000632 0.000000866 0.000000431 5 7 -0.000002063 0.000000661 0.000000863 6 7 -0.000002325 0.000001465 0.000001215 7 7 -0.000002719 0.000002211 0.000001760 8 7 0.000000361 -0.000000920 -0.000000649 9 7 0.000000183 0.000002030 0.000001311 10 6 -0.000002755 0.000002300 0.000001991 11 6 -0.000002507 0.000000997 0.000001163 12 6 -0.000001313 -0.000000321 -0.000000019 13 6 0.000000019 -0.000000167 -0.000000144 14 6 0.000000784 -0.000001236 -0.000001000 15 6 0.000002252 -0.000001209 -0.000001131 16 6 0.000000473 -0.000001744 -0.000001024 17 6 -0.000000294 -0.000002581 -0.000001592 18 6 0.000000073 -0.000001323 -0.000000869 19 6 -0.000000014 0.000001555 0.000000780 20 6 0.000000020 -0.000000600 -0.000000496 21 6 -0.000000668 -0.000001063 -0.000000519 22 6 -0.000000618 -0.000000358 -0.000000107 23 6 0.000000177 0.000000715 0.000000487 24 6 0.000000804 0.000001135 0.000000687 25 6 0.000000774 0.000000469 0.000000163 26 6 0.000000569 0.000000123 -0.000000002 27 6 0.000001148 0.000001203 0.000000617 28 6 0.000001399 0.000001584 0.000000721 29 6 0.000001139 0.000000787 0.000000326 30 6 0.000000420 -0.000000272 -0.000000199 31 6 0.000000162 -0.000000536 -0.000000458 32 1 -0.000002985 0.000003071 0.000002446 33 1 -0.000002308 0.000000703 0.000000801 34 1 0.000000581 0.000000450 0.000000167 35 1 0.000000351 -0.000002025 -0.000001315 36 1 -0.000000725 -0.000003103 -0.000001868 37 1 -0.000001297 -0.000001864 -0.000000940 38 1 -0.000001225 -0.000000627 -0.000000201 39 1 0.000001390 0.000002001 0.000001021 40 1 0.000001357 0.000000736 0.000000256 41 1 0.000001458 0.000001816 0.000000916 42 1 0.000001354 0.000001081 0.000000463 43 1 0.000000142 -0.000000872 -0.000000571 44 1 -0.000001853 -0.000001086 -0.000000286 45 1 -0.000001688 -0.000000636 -0.000000145 46 1 0.000002730 -0.000000452 -0.000000737 47 1 0.000002741 -0.000001957 -0.000001693 48 1 0.000002599 -0.000000998 -0.000001058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 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 0.000000187 RMS 0.000000044 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= -2.91D-11 DEPred=-1.12D-11 R= 2.59D+00 Trust test= 2.59D+00 RLast= 6.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-3.60040936D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278084D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00000 -0.00000 2.59040 D16 0.54158 -0.00000 0.00000 -0.00001 -0.00001 0.54157 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00608 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11333 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07742 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32950 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02835 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85476 0.00000 0.00000 0.00003 0.00003 2.85478 D74 -0.28469 0.00000 0.00000 0.00003 0.00003 -0.28466 D75 -0.29986 0.00000 0.00000 0.00003 0.00003 -0.29983 D76 2.84388 0.00000 0.00000 0.00003 0.00003 2.84390 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.020447D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995284 7.984994 6.707001 2 9 0 -2.013257 10.796956 2.824106 3 9 0 2.465004 9.474909 0.055339 4 8 0 1.049349 8.394186 4.508634 5 7 0 1.082630 11.161257 5.094714 6 7 0 2.109828 10.877148 5.921979 7 7 0 2.698295 12.493217 4.451689 8 7 0 -0.529510 7.361453 6.476906 9 7 0 3.814723 4.262539 11.911969 10 6 0 3.050882 11.702720 5.498306 11 6 0 1.451407 12.117203 4.223884 12 6 0 -0.144338 10.404384 5.144986 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387561 8.322385 4.373126 15 6 0 -1.376795 7.100106 3.447923 16 6 0 -1.519751 7.874607 5.800606 17 6 0 -2.201346 7.297036 8.062449 18 6 0 -0.888213 7.035640 7.764944 19 6 0 3.015739 4.734964 11.210633 20 6 0 0.111599 6.450096 8.664308 21 6 0 -0.089918 6.416682 10.052584 22 6 0 0.857136 5.851884 10.892020 23 6 0 2.034204 5.314804 10.349165 24 6 0 2.251425 5.349820 8.964343 25 6 0 1.294777 5.913935 8.134132 26 6 0 0.063573 9.644276 2.769433 27 6 0 1.204420 9.322827 2.034225 28 6 0 1.351657 9.799484 0.739532 29 6 0 0.395583 10.598720 0.128777 30 6 0 -0.747997 10.925732 0.851695 31 6 0 -0.893004 10.448035 2.145213 32 1 0 4.024828 11.739399 5.967470 33 1 0 0.788539 12.504021 3.463087 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957266 4.125857 36 1 0 -2.739491 7.104879 8.980150 37 1 0 -0.985597 6.851368 10.484965 38 1 0 0.697375 5.831391 11.965103 39 1 0 3.163180 4.933155 8.548629 40 1 0 1.454068 5.936131 7.061427 41 1 0 1.973104 8.705233 2.482056 42 1 0 0.544974 10.954415 -0.884949 43 1 0 -1.528243 11.547348 0.425290 44 1 0 -0.975344 11.056834 4.874954 45 1 0 -0.275453 10.079371 6.178278 46 1 0 -0.498779 6.482916 3.651681 47 1 0 -2.274106 6.495436 3.601928 48 1 0 -1.346562 7.413056 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893709 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621613 4.241521 4.796236 0.000000 5 N 5.414564 3.856538 5.490904 2.828654 0.000000 6 N 5.919711 5.157817 6.042341 3.047501 1.349156 7 N 7.604430 5.265458 5.337836 4.418634 2.190427 8 N 2.553779 5.229449 7.393939 2.726431 4.352926 9 N 9.344761 12.619557 13.021913 8.917801 10.076290 10 C 7.199900 5.798039 5.910353 3.991489 2.080886 11 C 6.558513 3.963121 5.038438 3.755475 1.344683 12 C 4.052312 3.005571 5.794575 2.422959 1.442509 13 C 4.016606 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744879 3.802753 5.648782 2.947189 5.025300 16 C 1.735205 4.200384 7.172680 2.922229 4.251204 17 C 1.714895 6.302782 9.520072 4.939672 5.875726 18 C 2.541705 6.310714 8.753977 4.025338 5.294815 19 C 8.183996 11.505320 12.133052 7.885009 9.079571 20 C 3.979910 7.584073 9.423500 4.682785 5.989987 21 C 4.700392 8.668157 10.762216 5.995317 6.961777 22 C 6.075004 9.888586 11.538856 6.873707 7.864417 23 C 6.759513 10.151968 11.111026 6.675652 7.918066 24 C 6.290285 9.249936 9.819996 5.528697 7.079048 25 C 4.972989 7.936206 8.906002 4.399558 6.067740 26 C 5.254928 2.375896 3.627928 2.357817 2.957472 27 C 6.423562 3.626350 2.351210 2.647475 3.572289 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848730 3.620304 2.356024 4.946770 5.044701 30 C 6.926965 2.346885 3.614200 4.797122 4.627080 31 C 5.594288 1.355584 4.073177 3.684670 3.620963 32 H 7.995276 6.872220 6.520296 4.708729 3.122896 33 H 6.727696 3.342518 4.857860 4.248757 2.133473 34 H 4.076001 4.769019 5.747059 0.978935 3.238997 35 H 2.859139 2.265272 6.244623 3.361279 4.105007 36 H 2.450967 7.214966 10.599814 6.001006 6.794073 37 H 4.426845 8.678278 11.294543 6.499063 7.204687 38 H 6.776531 10.749986 12.579436 7.892447 8.703915 39 H 7.115616 9.692772 9.656653 5.724384 7.419399 40 H 4.911231 7.321533 7.913925 3.566873 5.595344 41 H 6.561538 4.514795 2.592937 2.248799 3.694724 42 H 8.887553 4.508484 2.599922 5.991653 6.007348 43 H 7.369021 2.559813 4.514188 5.767159 5.363697 44 H 4.107646 2.313175 6.129207 3.365007 2.072307 45 H 3.473247 3.845174 6.735419 2.717105 2.046700 46 H 4.221819 4.646447 5.538024 2.604615 5.144908 47 H 3.518574 4.379056 6.626818 3.933538 5.938516 48 H 4.646176 3.474806 4.927621 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431045 6.391809 0.000000 9 N 9.085136 11.164508 7.616794 0.000000 10 C 1.321610 1.358164 5.711695 9.852655 0.000000 11 C 2.203357 1.322124 5.622926 11.242227 2.086688 12 C 2.430738 3.595059 3.343920 9.959342 3.466979 13 C 3.268104 4.342751 2.936114 9.932266 4.233654 14 C 4.599727 5.839198 2.466887 10.018995 5.691438 15 C 5.704694 6.833707 3.156094 10.326845 6.707641 16 C 4.712093 6.398675 1.304333 8.879888 5.969633 17 C 5.998752 8.002773 2.305024 7.760159 7.319206 18 C 5.209794 7.322967 1.376178 6.856057 6.514273 19 C 8.155792 10.294395 6.471121 1.163372 9.010079 20 C 5.577819 7.807462 2.454856 5.389419 6.800956 21 C 6.465024 8.721722 3.724421 4.831549 7.651684 22 C 7.178009 9.432658 4.867732 3.509079 8.254511 23 C 7.109526 9.314013 5.075016 2.592271 8.085167 24 C 6.310893 8.461197 4.238822 3.509214 7.280925 25 C 5.494671 7.669237 2.858274 4.832110 6.598599 26 C 3.955463 4.229446 4.394131 11.252564 4.539599 27 C 4.283726 4.257601 5.156638 11.401317 4.590552 28 C 5.347331 4.780140 6.511547 12.710146 5.399593 29 C 6.047921 5.251587 7.185710 13.808741 6.091081 30 C 5.820421 5.224356 6.662943 13.694751 6.051957 31 C 4.844079 4.732867 5.331292 12.482491 5.326510 32 H 2.100660 2.150703 6.337817 9.554300 1.081679 33 H 3.230893 2.150493 6.104618 12.184557 3.146808 34 H 3.245666 4.995455 1.870688 8.083820 4.361172 35 H 5.084543 6.084250 3.317759 10.924785 6.118691 36 H 6.862821 8.894417 3.349041 7.722188 8.172625 37 H 6.827107 9.044442 4.066047 5.637504 8.043354 38 H 7.998376 10.238896 5.828091 3.490270 9.046047 39 H 6.583304 8.611363 4.881048 3.490887 7.425906 40 H 5.112926 7.166185 2.511531 5.648129 6.184392 41 H 4.070502 4.330610 4.901800 10.585479 4.386833 42 H 6.984913 5.956879 8.262009 14.806538 6.898223 43 H 6.625581 5.913560 7.425715 14.613677 6.835790 44 H 3.262949 3.967112 4.052266 10.891592 4.125074 45 H 2.528182 4.201303 2.746052 9.134566 3.763261 46 H 5.591812 6.854562 2.958829 9.579600 6.576965 47 H 6.618226 7.837107 3.472622 10.541179 7.685542 48 H 6.028581 6.809860 4.157302 11.270447 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325131 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811377 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953196 2.505704 1.501892 2.481009 17 C 7.163184 4.732704 4.781184 3.914677 4.691750 18 C 6.620817 4.331970 4.226437 3.661897 4.345059 19 C 10.283931 8.883720 8.850378 8.888764 9.227563 20 C 7.323151 5.299766 5.225424 4.916013 5.463378 21 C 8.297311 6.323705 6.461975 6.129586 6.763481 22 C 9.169047 7.399770 7.522652 7.323798 7.871663 23 C 9.172314 7.598246 7.554881 7.514456 7.902491 24 C 8.301172 6.773167 6.532754 6.569447 6.830693 25 C 7.334515 5.583026 5.284152 5.209677 5.523120 26 C 3.186987 2.502848 1.520204 2.534762 3.001301 27 C 3.558672 3.558898 2.529422 3.631764 3.688049 28 C 4.185987 4.691688 3.804271 4.784155 4.697497 29 C 4.493379 5.048924 4.347065 5.135737 5.137933 30 C 4.198647 4.366756 3.844404 4.425713 4.665962 31 C 3.550107 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596353 7.553058 33 H 1.080664 2.847370 3.527435 4.801006 5.821615 34 H 4.367841 2.664206 1.921353 2.471336 3.047985 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081404 5.685951 5.839992 4.953252 5.697587 37 H 8.536342 6.468927 6.753578 6.299209 7.052295 38 H 10.000323 8.254377 8.482536 8.257731 8.857436 39 H 8.558278 7.242845 6.880255 7.044923 7.164095 40 H 6.801273 5.117903 4.578756 4.582141 4.735613 41 H 3.866222 3.802877 2.723067 3.875150 3.838119 42 H 5.317319 6.094080 5.431388 6.189477 6.109229 43 H 4.861314 5.049465 4.694528 5.099568 5.379332 44 H 2.727159 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989644 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760450 2.481929 3.717060 1.403020 26 C 3.850539 6.217348 5.715419 10.201494 6.704822 27 C 4.868683 7.214053 6.515480 10.418052 7.307861 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977099 8.523774 12.808449 9.494578 30 C 5.864869 8.202112 7.933819 12.641159 9.044730 31 C 4.514116 6.830391 6.574636 11.406107 7.713063 32 H 6.760681 7.930244 7.035214 8.807447 7.110767 33 H 5.676589 7.563480 7.156861 11.195674 8.010053 34 H 2.411574 4.130464 3.107317 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611673 2.942314 37 H 4.824474 2.746861 2.727994 4.584370 2.163250 38 H 6.862317 5.077539 4.648187 2.673236 3.408985 39 H 6.175242 5.882384 4.631241 2.673440 3.409786 40 H 3.767088 4.026929 2.681443 4.593204 2.153046 41 H 4.889044 7.109841 6.235671 9.645630 6.838939 42 H 7.644930 10.048614 9.603722 13.823507 10.567167 43 H 6.510232 8.766095 8.639194 13.541786 9.826112 44 H 3.358538 5.079300 4.952740 9.799776 6.063224 45 H 2.559667 3.873054 3.486729 8.044826 4.416083 46 H 2.756278 4.797541 4.168465 8.517331 5.049759 47 H 2.702842 4.532561 4.420772 9.432609 5.596547 48 H 3.435154 5.726780 5.396695 10.188783 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967761 8.999355 8.948746 7.848946 6.649158 27 C 8.626417 9.519904 9.267740 8.056521 6.988389 28 C 10.012714 10.904178 10.626536 9.394499 8.353493 29 C 10.779940 11.772547 11.621582 10.443291 9.318877 30 C 10.267471 11.363472 11.376515 10.290888 9.073308 31 C 8.911974 10.034651 10.110561 9.076330 7.823785 32 H 7.870871 8.303511 8.027282 7.276876 6.788493 33 H 9.013814 9.972195 10.032676 9.142562 8.093465 34 H 5.029117 5.919988 5.767524 4.660863 3.470305 35 H 6.798028 8.064152 8.383623 7.524475 6.151316 36 H 2.940063 4.261568 5.278895 5.290531 4.290619 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173520 8.950669 8.566805 7.304540 6.340145 42 H 11.858488 12.838624 12.658133 11.460018 10.359173 43 H 11.003514 12.152398 12.248222 11.207617 9.956457 44 H 7.008769 8.164225 8.485003 7.726911 6.498085 45 H 5.334788 6.432244 6.740319 6.042840 4.862288 46 H 6.414290 7.393187 7.255121 6.088670 4.861373 47 H 6.810863 7.960168 8.092010 7.109737 5.797926 48 H 7.817833 8.910151 8.888498 7.764006 6.487891 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409708 6.183886 6.968709 7.043654 33 H 3.030656 3.512065 3.879353 3.860338 3.416329 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009262 5.062527 4.102169 36 H 7.271775 8.289729 9.586771 10.019102 9.199823 37 H 8.272275 9.072998 10.446416 11.099591 10.462159 38 H 9.974976 10.538954 11.924231 12.763899 12.310534 39 H 8.074734 8.095889 9.377887 10.519131 10.509570 40 H 5.839951 6.066695 7.409611 8.421506 8.264743 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978429 4.908929 4.961401 4.031810 45 H 3.453184 4.464926 5.683818 6.108721 5.414066 46 H 3.329985 3.685396 4.785849 5.490954 5.257437 47 H 4.009113 4.748892 5.679454 6.002246 5.433260 48 H 2.665062 3.207689 3.966855 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989118 4.939227 0.000000 35 H 2.822377 7.099864 4.712156 3.477652 0.000000 36 H 7.829596 8.735618 8.487385 5.170399 5.219458 37 H 9.082733 8.330964 9.187318 5.557959 6.815587 38 H 10.966902 9.052519 10.808171 6.942230 8.936792 39 H 9.373914 7.330060 9.424418 4.961396 8.060586 40 H 7.073555 6.440766 7.518521 2.702735 5.604247 41 H 3.371261 5.056071 4.098342 3.176402 4.531535 42 H 3.392062 7.725363 4.622340 6.934254 6.071689 43 H 2.137792 7.847882 3.938390 6.552724 4.573022 44 H 2.798018 5.163449 2.683095 3.642086 2.564056 45 H 4.096694 4.614385 3.792528 2.553044 3.056115 46 H 4.259933 7.311396 6.160070 2.614719 3.063811 47 H 4.433114 8.530622 6.745529 3.861262 2.517166 48 H 3.079326 7.764581 5.621796 3.716571 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324839 0.000000 38 H 4.726919 2.462429 0.000000 39 H 6.304293 4.963999 4.308053 0.000000 40 H 4.757457 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731396 9.990728 7.242110 5.376613 42 H 11.087237 12.184112 13.834466 11.493605 9.442167 43 H 9.715363 11.115024 13.068773 11.478050 9.187941 44 H 5.965132 7.011296 8.965125 8.253649 6.074892 45 H 4.771747 5.428798 7.244244 6.627692 4.575765 46 H 5.813794 6.860504 8.424266 6.308074 3.967235 47 H 5.432612 7.011643 8.900188 7.514962 5.116662 48 H 6.732036 8.111480 9.907130 8.017537 5.634210 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510633 0.000000 45 H 4.539419 7.164355 6.068057 1.773115 0.000000 46 H 3.523765 6.454823 6.092444 4.758597 4.400915 47 H 4.916920 6.925444 6.014080 4.910574 4.845285 48 H 3.563211 5.188127 4.585723 4.419878 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8433070463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888984175 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000012 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2905. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3037 2934. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2905. Iteration 1 A^-1*A deviation from orthogonality is 3.57D-15 for 2835 2428. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000055 -0.000003064 -0.000001914 2 9 -0.000000472 -0.000001652 -0.000000895 3 9 0.000002087 0.000002597 0.000001294 4 8 0.000000634 0.000000623 0.000000320 5 7 -0.000002112 0.000000787 0.000000649 6 7 -0.000002106 0.000001385 0.000001463 7 7 -0.000003038 0.000002063 0.000001928 8 7 0.000000539 -0.000000827 -0.000000687 9 7 0.000000157 0.000002045 0.000001274 10 6 -0.000002712 0.000002360 0.000001812 11 6 -0.000002200 0.000001296 0.000001031 12 6 -0.000001583 -0.000000441 0.000000018 13 6 0.000000211 -0.000000202 -0.000000128 14 6 0.000000746 -0.000001384 -0.000000897 15 6 0.000002342 -0.000001142 -0.000001124 16 6 0.000000219 -0.000001507 -0.000001196 17 6 -0.000000436 -0.000002478 -0.000001518 18 6 -0.000000062 -0.000001436 -0.000000779 19 6 0.000000062 0.000001502 0.000000861 20 6 0.000000060 -0.000000683 -0.000000354 21 6 -0.000000673 -0.000000992 -0.000000485 22 6 -0.000000584 -0.000000344 -0.000000130 23 6 0.000000068 0.000000762 0.000000489 24 6 0.000000819 0.000001124 0.000000619 25 6 0.000000833 0.000000390 0.000000144 26 6 0.000000441 0.000000175 0.000000016 27 6 0.000001193 0.000001250 0.000000553 28 6 0.000001505 0.000001502 0.000000748 29 6 0.000001098 0.000000828 0.000000322 30 6 0.000000458 -0.000000264 -0.000000280 31 6 0.000000110 -0.000000603 -0.000000314 32 1 -0.000003058 0.000003073 0.000002459 33 1 -0.000002316 0.000000634 0.000000844 34 1 0.000000531 0.000000460 0.000000216 35 1 0.000000358 -0.000001993 -0.000001345 36 1 -0.000000661 -0.000003141 -0.000001857 37 1 -0.000001291 -0.000001812 -0.000000962 38 1 -0.000001219 -0.000000597 -0.000000204 39 1 0.000001373 0.000001957 0.000001008 40 1 0.000001325 0.000000718 0.000000199 41 1 0.000001449 0.000001828 0.000000906 42 1 0.000001354 0.000001084 0.000000456 43 1 0.000000138 -0.000000872 -0.000000581 44 1 -0.000001838 -0.000000977 -0.000000400 45 1 -0.000001735 -0.000000617 -0.000000061 46 1 0.000002708 -0.000000455 -0.000000745 47 1 0.000002732 -0.000001962 -0.000001703 48 1 0.000002602 -0.000001000 -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 0.000000194 RMS 0.000000048 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= 2.41D-11 DEPred=-1.02D-11 R=-2.36D+00 Trust test=-2.36D+00 RLast= 6.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-3.76417172D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278074D-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 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59041 D16 0.54157 0.00000 0.00000 0.00001 0.00001 0.54158 D17 1.48099 -0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94595 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03068 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00608 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07742 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32950 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02835 D73 2.85478 -0.00000 0.00000 -0.00003 -0.00003 2.85476 D74 -0.28466 -0.00000 0.00000 -0.00003 -0.00003 -0.28469 D75 -0.29983 -0.00000 0.00000 -0.00003 -0.00003 -0.29986 D76 2.84390 -0.00000 0.00000 -0.00003 -0.00003 2.84388 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.006372D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995279 7.985002 6.707003 2 9 0 -2.013257 10.796947 2.824104 3 9 0 2.465014 9.474918 0.055345 4 8 0 1.049352 8.394187 4.508638 5 7 0 1.082621 11.161265 5.094712 6 7 0 2.109822 10.877161 5.921976 7 7 0 2.698275 12.493241 4.451691 8 7 0 -0.529508 7.361450 6.476905 9 7 0 3.814716 4.262515 11.911963 10 6 0 3.050870 11.702742 5.498305 11 6 0 1.451390 12.117217 4.223886 12 6 0 -0.144342 10.404385 5.144985 13 6 0 -0.083826 9.167761 4.205480 14 6 0 -1.387556 8.322380 4.373125 15 6 0 -1.376785 7.100100 3.447924 16 6 0 -1.519748 7.874606 5.800606 17 6 0 -2.201342 7.297046 8.062453 18 6 0 -0.888211 7.035643 7.764945 19 6 0 3.015733 4.734946 11.210628 20 6 0 0.111600 6.450094 8.664308 21 6 0 -0.089900 6.416712 10.052587 22 6 0 0.857151 5.851908 10.892022 23 6 0 2.034200 5.314791 10.349162 24 6 0 2.251405 5.349777 8.964336 25 6 0 1.294760 5.913897 8.134127 26 6 0 0.063577 9.644274 2.769434 27 6 0 1.204427 9.322830 2.034228 28 6 0 1.351665 9.799488 0.739536 29 6 0 0.395588 10.598720 0.128779 30 6 0 -0.747994 10.925727 0.851695 31 6 0 -0.893002 10.448030 2.145212 32 1 0 4.024815 11.739429 5.967469 33 1 0 0.788518 12.504032 3.463091 34 1 0 0.848975 7.941034 5.352922 35 1 0 -2.242247 8.957258 4.125853 36 1 0 -2.739484 7.104891 8.980154 37 1 0 -0.985565 6.851427 10.484970 38 1 0 0.697403 5.831440 11.965107 39 1 0 3.163146 4.933083 8.548619 40 1 0 1.454037 5.936071 7.061419 41 1 0 1.973112 8.705240 2.482061 42 1 0 0.544980 10.954415 -0.884947 43 1 0 -1.528243 11.547340 0.425288 44 1 0 -0.975351 11.056830 4.874949 45 1 0 -0.275458 10.079374 6.178278 46 1 0 -0.498768 6.482912 3.651687 47 1 0 -2.274095 6.495428 3.601926 48 1 0 -1.346547 7.413048 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893701 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621610 4.241520 4.796238 0.000000 5 N 5.414554 3.856534 5.490901 2.828658 0.000000 6 N 5.919705 5.157813 6.042335 3.047504 1.349156 7 N 7.604420 5.265452 5.337840 4.418645 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352931 9 N 9.344760 12.619558 13.021913 8.917800 10.076309 10 C 7.199893 5.798034 5.910350 3.991497 2.080886 11 C 6.558501 3.963116 5.038443 3.755485 1.344683 12 C 4.052302 3.005568 5.794574 2.422961 1.442510 13 C 4.016602 2.878394 4.880015 1.405139 2.474953 14 C 2.854047 2.985707 5.900327 2.441730 3.831675 15 C 3.744885 3.802752 5.648785 2.947188 5.025300 16 C 1.735204 4.200380 7.172681 2.922229 4.251204 17 C 1.714895 6.302776 9.520072 4.939669 5.875720 18 C 2.541704 6.310710 8.753977 4.025336 5.294817 19 C 8.183995 11.505320 12.133052 7.885009 9.079589 20 C 3.979910 7.584071 9.423500 4.682784 5.989994 21 C 4.700393 8.668145 10.762205 5.995305 6.961761 22 C 6.075005 9.888577 11.538847 6.873697 7.864407 23 C 6.759512 10.151967 11.111026 6.675651 7.918080 24 C 6.290283 9.249944 9.820007 5.528708 7.079085 25 C 4.972986 7.936215 8.906014 4.399572 6.067777 26 C 5.254925 2.375896 3.627928 2.357818 2.957470 27 C 6.423561 3.626350 2.351210 2.647476 3.572288 28 C 7.602561 4.082040 1.346480 4.033906 4.571037 29 C 7.848727 3.620304 2.356024 4.946771 5.044696 30 C 6.926961 2.346885 3.614200 4.797123 4.627075 31 C 5.594283 1.355584 4.073177 3.684670 3.620959 32 H 7.995270 6.872214 6.520291 4.708737 3.122896 33 H 6.727682 3.342512 4.857870 4.248768 2.133473 34 H 4.075997 4.769018 5.747060 0.978935 3.239004 35 H 2.859139 2.265268 6.244622 3.361279 4.105007 36 H 2.450968 7.214960 10.599814 6.001002 6.794065 37 H 4.426847 8.678257 11.294524 6.499041 7.204649 38 H 6.776532 10.749972 12.579420 7.892431 8.703893 39 H 7.115613 9.692787 9.656674 5.724404 7.419454 40 H 4.911226 7.321550 7.913949 3.566903 5.595403 41 H 6.561538 4.514795 2.592937 2.248800 3.694724 42 H 8.887550 4.508484 2.599922 5.991654 6.007343 43 H 7.369016 2.559814 4.514188 5.767159 5.363692 44 H 4.107634 2.313170 6.129204 3.365008 2.072306 45 H 3.473236 3.845171 6.735418 2.717107 2.046701 46 H 4.221823 4.646447 5.538031 2.604614 5.144910 47 H 3.518585 4.379053 6.626820 3.933537 5.938517 48 H 4.646183 3.474807 4.927622 3.338422 5.215938 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431053 6.391819 0.000000 9 N 9.085160 11.164539 7.616792 0.000000 10 C 1.321610 1.358164 5.711705 9.852687 0.000000 11 C 2.203357 1.322123 5.622933 11.242250 2.086688 12 C 2.430739 3.595059 3.343922 9.959352 3.466979 13 C 3.268104 4.342755 2.936114 9.932268 4.233656 14 C 4.599728 5.839200 2.466886 10.018993 5.691441 15 C 5.704695 6.833712 3.156091 10.326835 6.707645 16 C 4.712095 6.398677 1.304333 8.879887 5.969636 17 C 5.998750 8.002767 2.305024 7.760158 7.319203 18 C 5.209798 7.322971 1.376178 6.856056 6.514279 19 C 8.155815 10.294423 6.471120 1.163372 9.010109 20 C 5.577830 7.807473 2.454856 5.389418 6.800970 21 C 6.465009 8.721706 3.724418 4.831549 7.651669 22 C 7.178001 9.432650 4.867730 3.509080 8.254504 23 C 7.109546 9.314037 5.075015 2.592271 8.085193 24 C 6.310941 8.461249 4.238823 3.509214 7.280981 25 C 5.494718 7.669286 2.858277 4.832110 6.598652 26 C 3.955459 4.229448 4.394130 11.252565 4.539598 27 C 4.283721 4.257606 5.156638 11.401317 4.590551 28 C 5.347324 4.780143 6.511547 12.710146 5.399589 29 C 6.047914 5.251585 7.185710 13.808741 6.091075 30 C 5.820415 5.224351 6.662943 13.694753 6.051951 31 C 4.844074 4.732864 5.331291 12.482492 5.326505 32 H 2.100660 2.150703 6.337829 9.554338 1.081679 33 H 3.230893 2.150493 6.104622 12.184576 3.146808 34 H 3.245674 4.995469 1.870687 8.083820 4.361184 35 H 5.084544 6.084250 3.317759 10.924785 6.118692 36 H 6.862817 8.894409 3.349041 7.722185 8.172620 37 H 6.827068 9.044400 4.066041 5.637505 8.043313 38 H 7.998354 10.238872 5.828087 3.490270 9.046023 39 H 6.583373 8.611440 4.881050 3.490886 7.425989 40 H 5.112999 7.166260 2.511536 5.648129 6.184473 41 H 4.070498 4.330619 4.901802 10.585478 4.386834 42 H 6.984906 5.956876 8.262009 14.806539 6.898216 43 H 6.625575 5.913553 7.425714 14.613678 6.835783 44 H 3.262950 3.967108 4.052268 10.891603 4.125073 45 H 2.528185 4.201303 2.746057 9.134578 3.763263 46 H 5.591814 6.854571 2.958823 9.579586 6.576972 47 H 6.618228 7.837111 3.472619 10.541168 7.685546 48 H 6.028579 6.809863 4.157299 11.270435 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325135 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811381 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953194 2.505703 1.501892 2.481010 17 C 7.163176 4.732697 4.781180 3.914677 4.691754 18 C 6.620818 4.331969 4.226436 3.661896 4.345058 19 C 10.283952 8.883729 8.850380 8.888762 9.227553 20 C 7.323160 5.299769 5.225423 4.916012 5.463374 21 C 8.297295 6.323691 6.461964 6.129582 6.763480 22 C 9.169038 7.399761 7.522643 7.323794 7.871660 23 C 9.172332 7.598254 7.554882 7.514454 7.902482 24 C 8.301214 6.773191 6.532765 6.569447 6.830680 25 C 7.334555 5.583051 5.284165 5.209678 5.523108 26 C 3.186990 2.502847 1.520204 2.534762 3.001302 27 C 3.558678 3.558897 2.529422 3.631765 3.688051 28 C 4.185990 4.691686 3.804271 4.784156 4.697499 29 C 4.493378 5.048922 4.347064 5.135737 5.137934 30 C 4.198644 4.366753 3.844404 4.425712 4.665963 31 C 3.550105 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596356 7.553062 33 H 1.080664 2.847369 3.527439 4.801007 5.821618 34 H 4.367852 2.664209 1.921353 2.471335 3.047982 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081394 5.685943 5.839989 4.953253 5.697591 37 H 8.536303 6.468895 6.753557 6.299202 7.052297 38 H 10.000300 8.254358 8.482522 8.257726 8.857435 39 H 8.558341 7.242882 6.880275 7.044925 7.164078 40 H 6.801336 5.117945 4.578781 4.582145 4.735595 41 H 3.866231 3.802877 2.723067 3.875151 3.838121 42 H 5.317317 6.094078 5.431388 6.189477 6.109230 43 H 4.861308 5.049462 4.694528 5.099566 5.379332 44 H 2.727155 1.090495 2.193534 2.810508 4.225312 45 H 3.309752 1.091109 2.181672 2.753609 4.188534 46 H 5.989652 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726344 6.610086 5.692689 0.000000 20 C 3.590448 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032129 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942894 3.760036 2.451130 2.424764 25 C 4.148633 3.760447 2.481928 3.717060 1.403020 26 C 3.850538 6.217346 5.715417 10.201495 6.704822 27 C 4.868684 7.214052 6.515480 10.418053 7.307861 28 C 6.128997 8.515350 7.874786 11.749999 8.692423 29 C 6.577151 8.977097 8.523772 12.808450 9.494577 30 C 5.864867 8.202108 7.933817 12.641160 9.044729 31 C 4.514113 6.830387 6.574634 11.406108 7.713062 32 H 6.760685 7.930242 7.035221 8.807482 7.110784 33 H 5.676587 7.563471 7.156860 11.195692 8.010058 34 H 2.411572 4.130461 3.107314 7.020439 3.705658 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611670 2.942312 37 H 4.824470 2.746867 2.727993 4.584371 2.163249 38 H 6.862315 5.077542 4.648186 2.673236 3.408984 39 H 6.175243 5.882380 4.631240 2.673440 3.409785 40 H 3.767090 4.026923 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645630 6.838939 42 H 7.644929 10.048612 9.603721 13.823507 10.567166 43 H 6.510230 8.766091 8.639191 13.541787 9.826111 44 H 3.358535 5.079293 4.952739 9.799786 6.063227 45 H 2.559666 3.873046 3.486729 8.044837 4.416087 46 H 2.756277 4.797543 4.168461 8.517317 5.049752 47 H 2.702844 4.532569 4.420773 9.432599 5.596544 48 H 3.435154 5.726784 5.396694 10.188772 6.502489 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967750 8.999346 8.948746 7.848957 6.649170 27 C 8.626406 9.519895 9.267740 8.056532 6.988401 28 C 10.012703 10.904169 10.626536 9.394509 8.353504 29 C 10.779929 11.772538 11.621582 10.443301 9.318888 30 C 10.267460 11.363463 11.376515 10.290898 9.073318 31 C 8.911963 10.034642 10.110561 9.076339 7.823794 32 H 7.870857 8.303506 8.027312 7.276940 6.788551 33 H 9.013798 9.972185 10.032690 9.142598 8.093499 34 H 5.029105 5.919978 5.767523 4.660873 3.470318 35 H 6.798026 8.064149 8.383623 7.524477 6.151319 36 H 2.940068 4.261571 5.278892 5.290525 4.290613 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173509 8.950660 8.566805 7.304552 6.340158 42 H 11.858477 12.838614 12.658133 11.460028 10.359184 43 H 11.003503 12.152389 12.248222 11.207626 9.956467 44 H 7.008756 8.164217 8.485011 7.726934 6.498108 45 H 5.334772 6.432235 6.740329 6.042867 4.862317 46 H 6.414287 7.393181 7.255109 6.088653 4.861357 47 H 6.810869 7.960170 8.092002 7.109720 5.797909 48 H 7.817830 8.910146 8.888489 7.763993 6.487879 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505316 5.409706 6.183881 6.968702 7.043647 33 H 3.030662 3.512075 3.879361 3.860342 3.416329 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762007 4.048221 5.009261 5.062525 4.102167 36 H 7.271772 8.289727 9.586770 10.019100 9.199820 37 H 8.272254 9.072978 10.446396 11.099571 10.462139 38 H 9.974961 10.538939 11.924216 12.763883 12.310519 39 H 8.074753 8.095909 9.377907 10.519150 10.509588 40 H 5.839974 6.066720 7.409634 8.421527 8.264762 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961397 4.031805 45 H 3.453183 4.464926 5.683818 6.108720 5.414064 46 H 3.329987 3.685401 4.785854 5.490959 5.257440 47 H 4.009112 4.748893 5.679456 6.002246 5.433259 48 H 2.665062 3.207688 3.966855 4.283290 3.885558 31 32 33 34 35 31 C 0.000000 32 H 6.360997 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989131 4.939237 0.000000 35 H 2.822374 7.099865 4.712153 3.477652 0.000000 36 H 7.829592 8.735614 8.487374 5.170396 5.219459 37 H 9.082713 8.330923 9.187279 5.557940 6.815581 38 H 10.966888 9.052495 10.808148 6.942216 8.936789 39 H 9.373931 7.330154 9.424474 4.961415 8.060590 40 H 7.073575 6.440853 7.518576 2.702766 5.604252 41 H 3.371261 5.056071 4.098354 3.176403 4.531536 42 H 3.392062 7.725355 4.622343 6.934255 6.071687 43 H 2.137792 7.847873 3.938386 6.552723 4.573019 44 H 2.798014 5.163448 2.683089 3.642088 2.564054 45 H 4.096692 4.614387 3.792526 2.553048 3.056116 46 H 4.259935 7.311403 6.160078 2.614715 3.063811 47 H 4.433113 8.530627 6.745530 3.861260 2.517165 48 H 3.079326 7.764581 5.621799 3.716566 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324854 0.000000 38 H 4.726925 2.462430 0.000000 39 H 6.304285 4.964000 4.308053 0.000000 40 H 4.757447 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731377 9.990712 7.242131 5.376640 42 H 11.087235 12.184092 13.834450 11.493624 9.442187 43 H 9.715359 11.115003 13.068759 11.478067 9.187958 44 H 5.965124 7.011266 8.965108 8.253683 6.074928 45 H 4.771738 5.428764 7.244225 6.627731 4.575811 46 H 5.813797 6.860505 8.424263 6.308052 3.967210 47 H 5.432621 7.011657 8.900196 7.514937 5.116634 48 H 6.732040 8.111481 9.907127 8.017521 5.634194 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958045 4.510629 0.000000 45 H 4.539420 7.164354 6.068055 1.773115 0.000000 46 H 3.523771 6.454828 6.092446 4.758595 4.400916 47 H 4.916923 6.925444 6.014078 4.910571 4.845286 48 H 3.563210 5.188128 4.585724 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737404 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431459763 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887373455 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000010 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2581. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2581. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3085 756. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000354 -0.000002972 -0.000001830 2 9 -0.000000555 -0.000001603 -0.000000995 3 9 0.000002133 0.000002573 0.000001278 4 8 0.000000629 0.000000866 0.000000422 5 7 -0.000002058 0.000000618 0.000000889 6 7 -0.000002360 0.000001498 0.000001169 7 7 -0.000002665 0.000002230 0.000001776 8 7 0.000000375 -0.000000929 -0.000000625 9 7 0.000000165 0.000002042 0.000001295 10 6 -0.000002751 0.000002289 0.000001994 11 6 -0.000002538 0.000000973 0.000001185 12 6 -0.000001298 -0.000000306 -0.000000012 13 6 0.000000026 -0.000000150 -0.000000139 14 6 0.000000782 -0.000001241 -0.000001009 15 6 0.000002256 -0.000001208 -0.000001131 16 6 0.000000484 -0.000001755 -0.000000987 17 6 -0.000000298 -0.000002579 -0.000001595 18 6 0.000000081 -0.000001313 -0.000000917 19 6 0.000000076 0.000001501 0.000000861 20 6 0.000000020 -0.000000602 -0.000000496 21 6 -0.000000700 -0.000001045 -0.000000526 22 6 -0.000000671 -0.000000333 -0.000000089 23 6 0.000000183 0.000000712 0.000000483 24 6 0.000000801 0.000001143 0.000000620 25 6 0.000000769 0.000000472 0.000000136 26 6 0.000000557 0.000000121 0.000000008 27 6 0.000001152 0.000001205 0.000000611 28 6 0.000001405 0.000001586 0.000000711 29 6 0.000001128 0.000000788 0.000000337 30 6 0.000000430 -0.000000274 -0.000000206 31 6 0.000000178 -0.000000538 -0.000000472 32 1 -0.000002980 0.000003073 0.000002446 33 1 -0.000002323 0.000000710 0.000000782 34 1 0.000000577 0.000000446 0.000000174 35 1 0.000000347 -0.000002023 -0.000001317 36 1 -0.000000722 -0.000003103 -0.000001868 37 1 -0.000001291 -0.000001867 -0.000000945 38 1 -0.000001228 -0.000000628 -0.000000182 39 1 0.000001400 0.000001997 0.000001016 40 1 0.000001352 0.000000738 0.000000269 41 1 0.000001460 0.000001814 0.000000918 42 1 0.000001354 0.000001080 0.000000465 43 1 0.000000144 -0.000000874 -0.000000570 44 1 -0.000001852 -0.000001087 -0.000000289 45 1 -0.000001688 -0.000000633 -0.000000155 46 1 0.000002729 -0.000000453 -0.000000736 47 1 0.000002737 -0.000001959 -0.000001694 48 1 0.000002598 -0.000000998 -0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 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 0.000000188 RMS 0.000000045 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= -2.41D-11 DEPred=-1.01D-11 R= 2.39D+00 Trust test= 2.39D+00 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-3.68295180D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278084D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89694 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00001 -0.00001 2.59040 D16 0.54158 -0.00000 0.00000 -0.00001 -0.00001 0.54157 D17 1.48100 0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03068 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00608 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07742 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32950 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02835 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85476 0.00000 0.00000 0.00003 0.00003 2.85479 D74 -0.28469 0.00000 0.00000 0.00003 0.00003 -0.28466 D75 -0.29986 0.00000 0.00000 0.00003 0.00003 -0.29983 D76 2.84388 0.00000 0.00000 0.00003 0.00003 2.84390 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 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 0.000021 0.000004 NO Predicted change in Energy=-1.025837D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995284 7.984994 6.707001 2 9 0 -2.013257 10.796956 2.824106 3 9 0 2.465004 9.474909 0.055339 4 8 0 1.049349 8.394186 4.508635 5 7 0 1.082629 11.161257 5.094714 6 7 0 2.109828 10.877148 5.921980 7 7 0 2.698295 12.493217 4.451689 8 7 0 -0.529510 7.361453 6.476906 9 7 0 3.814723 4.262539 11.911969 10 6 0 3.050882 11.702720 5.498306 11 6 0 1.451408 12.117203 4.223884 12 6 0 -0.144338 10.404385 5.144986 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387561 8.322385 4.373126 15 6 0 -1.376795 7.100106 3.447923 16 6 0 -1.519751 7.874607 5.800606 17 6 0 -2.201346 7.297037 8.062450 18 6 0 -0.888213 7.035640 7.764944 19 6 0 3.015739 4.734964 11.210632 20 6 0 0.111599 6.450096 8.664308 21 6 0 -0.089918 6.416682 10.052584 22 6 0 0.857136 5.851884 10.892020 23 6 0 2.034204 5.314804 10.349165 24 6 0 2.251425 5.349821 8.964343 25 6 0 1.294777 5.913935 8.134132 26 6 0 0.063573 9.644276 2.769433 27 6 0 1.204420 9.322827 2.034225 28 6 0 1.351657 9.799484 0.739532 29 6 0 0.395583 10.598720 0.128777 30 6 0 -0.747996 10.925732 0.851695 31 6 0 -0.893004 10.448035 2.145213 32 1 0 4.024827 11.739399 5.967471 33 1 0 0.788539 12.504021 3.463087 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957266 4.125857 36 1 0 -2.739491 7.104879 8.980150 37 1 0 -0.985598 6.851367 10.484965 38 1 0 0.697374 5.831390 11.965103 39 1 0 3.163180 4.933156 8.548629 40 1 0 1.454068 5.936132 7.061427 41 1 0 1.973104 8.705233 2.482056 42 1 0 0.544974 10.954414 -0.884949 43 1 0 -1.528243 11.547348 0.425290 44 1 0 -0.975345 11.056834 4.874954 45 1 0 -0.275453 10.079371 6.178278 46 1 0 -0.498779 6.482916 3.651681 47 1 0 -2.274106 6.495436 3.601928 48 1 0 -1.346562 7.413056 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893709 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621613 4.241521 4.796236 0.000000 5 N 5.414564 3.856538 5.490904 2.828654 0.000000 6 N 5.919711 5.157817 6.042342 3.047501 1.349156 7 N 7.604430 5.265458 5.337836 4.418633 2.190427 8 N 2.553779 5.229449 7.393939 2.726431 4.352926 9 N 9.344761 12.619557 13.021913 8.917800 10.076290 10 C 7.199900 5.798039 5.910354 3.991489 2.080886 11 C 6.558513 3.963121 5.038438 3.755475 1.344683 12 C 4.052312 3.005571 5.794575 2.422959 1.442509 13 C 4.016606 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744879 3.802753 5.648782 2.947190 5.025300 16 C 1.735205 4.200384 7.172679 2.922229 4.251204 17 C 1.714895 6.302782 9.520072 4.939672 5.875726 18 C 2.541705 6.310714 8.753977 4.025338 5.294815 19 C 8.183996 11.505320 12.133052 7.885009 9.079572 20 C 3.979910 7.584073 9.423500 4.682785 5.989987 21 C 4.700392 8.668157 10.762216 5.995317 6.961778 22 C 6.075004 9.888586 11.538856 6.873707 7.864417 23 C 6.759514 10.151968 11.111026 6.675652 7.918066 24 C 6.290285 9.249936 9.819996 5.528696 7.079047 25 C 4.972989 7.936206 8.906001 4.399558 6.067739 26 C 5.254928 2.375896 3.627928 2.357817 2.957472 27 C 6.423562 3.626350 2.351210 2.647475 3.572289 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848730 3.620304 2.356024 4.946770 5.044701 30 C 6.926965 2.346885 3.614200 4.797122 4.627080 31 C 5.594288 1.355584 4.073177 3.684670 3.620963 32 H 7.995276 6.872220 6.520296 4.708729 3.122896 33 H 6.727696 3.342518 4.857859 4.248757 2.133473 34 H 4.076000 4.769019 5.747059 0.978935 3.238997 35 H 2.859139 2.265272 6.244623 3.361279 4.105007 36 H 2.450967 7.214966 10.599814 6.001005 6.794072 37 H 4.426845 8.678278 11.294543 6.499063 7.204688 38 H 6.776531 10.749986 12.579436 7.892447 8.703916 39 H 7.115616 9.692772 9.656652 5.724383 7.419398 40 H 4.911231 7.321533 7.913925 3.566872 5.595343 41 H 6.561538 4.514795 2.592937 2.248799 3.694724 42 H 8.887553 4.508484 2.599922 5.991653 6.007348 43 H 7.369021 2.559813 4.514188 5.767159 5.363697 44 H 4.107646 2.313175 6.129207 3.365007 2.072307 45 H 3.473246 3.845174 6.735419 2.717105 2.046700 46 H 4.221819 4.646447 5.538024 2.604615 5.144908 47 H 3.518574 4.379056 6.626818 3.933538 5.938516 48 H 4.646177 3.474806 4.927621 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431045 6.391809 0.000000 9 N 9.085136 11.164508 7.616794 0.000000 10 C 1.321610 1.358164 5.711695 9.852655 0.000000 11 C 2.203357 1.322124 5.622926 11.242227 2.086688 12 C 2.430738 3.595059 3.343920 9.959342 3.466979 13 C 3.268104 4.342751 2.936114 9.932266 4.233654 14 C 4.599727 5.839198 2.466887 10.018995 5.691438 15 C 5.704694 6.833707 3.156094 10.326845 6.707641 16 C 4.712093 6.398675 1.304333 8.879888 5.969633 17 C 5.998752 8.002772 2.305024 7.760159 7.319206 18 C 5.209793 7.322967 1.376178 6.856057 6.514273 19 C 8.155792 10.294395 6.471121 1.163372 9.010079 20 C 5.577819 7.807462 2.454856 5.389419 6.800956 21 C 6.465024 8.721722 3.724421 4.831549 7.651684 22 C 7.178009 9.432658 4.867732 3.509079 8.254511 23 C 7.109526 9.314013 5.075016 2.592271 8.085167 24 C 6.310893 8.461197 4.238822 3.509214 7.280925 25 C 5.494671 7.669237 2.858274 4.832110 6.598599 26 C 3.955463 4.229446 4.394131 11.252564 4.539599 27 C 4.283727 4.257601 5.156638 11.401317 4.590552 28 C 5.347331 4.780140 6.511547 12.710146 5.399593 29 C 6.047921 5.251587 7.185710 13.808741 6.091081 30 C 5.820421 5.224356 6.662943 13.694751 6.051957 31 C 4.844079 4.732867 5.331292 12.482491 5.326510 32 H 2.100660 2.150703 6.337817 9.554300 1.081679 33 H 3.230893 2.150493 6.104618 12.184557 3.146807 34 H 3.245666 4.995455 1.870688 8.083820 4.361172 35 H 5.084544 6.084250 3.317759 10.924785 6.118691 36 H 6.862820 8.894417 3.349041 7.722188 8.172625 37 H 6.827108 9.044443 4.066047 5.637504 8.043355 38 H 7.998377 10.238897 5.828091 3.490270 9.046047 39 H 6.583303 8.611362 4.881047 3.490887 7.425906 40 H 5.112925 7.166184 2.511531 5.648129 6.184392 41 H 4.070502 4.330610 4.901800 10.585478 4.386833 42 H 6.984914 5.956879 8.262009 14.806538 6.898223 43 H 6.625581 5.913560 7.425715 14.613676 6.835790 44 H 3.262949 3.967112 4.052266 10.891592 4.125074 45 H 2.528182 4.201303 2.746052 9.134566 3.763261 46 H 5.591812 6.854561 2.958828 9.579600 6.576965 47 H 6.618226 7.837107 3.472621 10.541179 7.685542 48 H 6.028581 6.809860 4.157302 11.270446 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325130 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811377 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953196 2.505704 1.501892 2.481009 17 C 7.163184 4.732704 4.781184 3.914677 4.691750 18 C 6.620817 4.331970 4.226437 3.661897 4.345059 19 C 10.283931 8.883720 8.850378 8.888764 9.227562 20 C 7.323151 5.299766 5.225424 4.916013 5.463378 21 C 8.297311 6.323706 6.461975 6.129586 6.763481 22 C 9.169047 7.399771 7.522652 7.323798 7.871663 23 C 9.172314 7.598246 7.554881 7.514456 7.902490 24 C 8.301171 6.773166 6.532754 6.569446 6.830693 25 C 7.334515 5.583026 5.284152 5.209677 5.523120 26 C 3.186987 2.502848 1.520204 2.534762 3.001301 27 C 3.558672 3.558898 2.529422 3.631763 3.688049 28 C 4.185986 4.691688 3.804271 4.784155 4.697497 29 C 4.493379 5.048924 4.347065 5.135737 5.137933 30 C 4.198647 4.366756 3.844404 4.425713 4.665962 31 C 3.550107 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596353 7.553058 33 H 1.080664 2.847370 3.527434 4.801006 5.821614 34 H 4.367841 2.664206 1.921353 2.471336 3.047985 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081403 5.685950 5.839992 4.953252 5.697587 37 H 8.536343 6.468927 6.753578 6.299209 7.052295 38 H 10.000324 8.254377 8.482536 8.257731 8.857436 39 H 8.558278 7.242845 6.880255 7.044923 7.164094 40 H 6.801272 5.117903 4.578755 4.582141 4.735613 41 H 3.866222 3.802878 2.723067 3.875150 3.838119 42 H 5.317319 6.094080 5.431388 6.189477 6.109229 43 H 4.861314 5.049465 4.694528 5.099568 5.379332 44 H 2.727160 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989644 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217348 5.715419 10.201494 6.704822 27 C 4.868683 7.214053 6.515480 10.418052 7.307861 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977099 8.523773 12.808449 9.494578 30 C 5.864869 8.202112 7.933819 12.641159 9.044730 31 C 4.514116 6.830391 6.574636 11.406107 7.713063 32 H 6.760681 7.930243 7.035213 8.807447 7.110767 33 H 5.676589 7.563480 7.156861 11.195674 8.010053 34 H 2.411574 4.130464 3.107317 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611673 2.942314 37 H 4.824474 2.746861 2.727994 4.584370 2.163250 38 H 6.862317 5.077539 4.648186 2.673236 3.408985 39 H 6.175241 5.882384 4.631241 2.673440 3.409785 40 H 3.767088 4.026929 2.681443 4.593204 2.153046 41 H 4.889044 7.109841 6.235670 9.645629 6.838938 42 H 7.644930 10.048614 9.603722 13.823507 10.567166 43 H 6.510232 8.766095 8.639194 13.541786 9.826112 44 H 3.358538 5.079300 4.952740 9.799776 6.063224 45 H 2.559667 3.873054 3.486729 8.044825 4.416083 46 H 2.756278 4.797541 4.168465 8.517330 5.049759 47 H 2.702842 4.532561 4.420772 9.432609 5.596547 48 H 3.435154 5.726780 5.396695 10.188782 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967761 8.999356 8.948746 7.848946 6.649158 27 C 8.626417 9.519904 9.267740 8.056521 6.988388 28 C 10.012714 10.904178 10.626536 9.394498 8.353492 29 C 10.779940 11.772547 11.621582 10.443290 9.318877 30 C 10.267471 11.363472 11.376514 10.290888 9.073308 31 C 8.911974 10.034651 10.110561 9.076330 7.823784 32 H 7.870871 8.303511 8.027282 7.276876 6.788492 33 H 9.013815 9.972195 10.032676 9.142562 8.093464 34 H 5.029117 5.919988 5.767524 4.660863 3.470305 35 H 6.798029 8.064152 8.383623 7.524475 6.151316 36 H 2.940063 4.261568 5.278895 5.290531 4.290619 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413705 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173520 8.950669 8.566804 7.304540 6.340145 42 H 11.858488 12.838624 12.658133 11.460018 10.359173 43 H 11.003514 12.152398 12.248222 11.207617 9.956457 44 H 7.008770 8.164225 8.485003 7.726911 6.498085 45 H 5.334788 6.432244 6.740320 6.042840 4.862288 46 H 6.414290 7.393187 7.255121 6.088670 4.861373 47 H 6.810863 7.960168 8.092010 7.109737 5.797926 48 H 7.817832 8.910151 8.888498 7.764006 6.487890 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409708 6.183887 6.968709 7.043654 33 H 3.030656 3.512065 3.879352 3.860338 3.416329 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009262 5.062527 4.102169 36 H 7.271775 8.289728 9.586771 10.019102 9.199823 37 H 8.272275 9.072998 10.446416 11.099591 10.462160 38 H 9.974976 10.538954 11.924231 12.763899 12.310534 39 H 8.074734 8.095888 9.377886 10.519131 10.509570 40 H 5.839951 6.066695 7.409611 8.421505 8.264743 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740054 3.978429 4.908929 4.961401 4.031810 45 H 3.453184 4.464926 5.683818 6.108721 5.414066 46 H 3.329984 3.685396 4.785849 5.490954 5.257437 47 H 4.009113 4.748892 5.679454 6.002246 5.433260 48 H 2.665062 3.207688 3.966855 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989118 4.939227 0.000000 35 H 2.822377 7.099864 4.712156 3.477652 0.000000 36 H 7.829596 8.735617 8.487385 5.170399 5.219458 37 H 9.082734 8.330965 9.187318 5.557959 6.815587 38 H 10.966903 9.052519 10.808172 6.942230 8.936792 39 H 9.373914 7.330059 9.424418 4.961396 8.060586 40 H 7.073555 6.440765 7.518520 2.702735 5.604247 41 H 3.371261 5.056071 4.098342 3.176401 4.531535 42 H 3.392062 7.725363 4.622340 6.934254 6.071689 43 H 2.137792 7.847882 3.938390 6.552724 4.573022 44 H 2.798018 5.163449 2.683096 3.642086 2.564056 45 H 4.096694 4.614385 3.792528 2.553044 3.056115 46 H 4.259933 7.311396 6.160070 2.614719 3.063811 47 H 4.433114 8.530622 6.745529 3.861262 2.517166 48 H 3.079326 7.764581 5.621796 3.716571 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324839 0.000000 38 H 4.726919 2.462429 0.000000 39 H 6.304294 4.963999 4.308053 0.000000 40 H 4.757458 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731396 9.990727 7.242109 5.376612 42 H 11.087237 12.184112 13.834466 11.493605 9.442167 43 H 9.715363 11.115024 13.068773 11.478050 9.187940 44 H 5.965131 7.011296 8.965125 8.253648 6.074891 45 H 4.771746 5.428799 7.244244 6.627691 4.575765 46 H 5.813794 6.860504 8.424265 6.308074 3.967235 47 H 5.432613 7.011643 8.900188 7.514961 5.116663 48 H 6.732036 8.111480 9.907129 8.017536 5.634210 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510633 0.000000 45 H 4.539419 7.164355 6.068057 1.773115 0.000000 46 H 3.523765 6.454823 6.092444 4.758597 4.400915 47 H 4.916920 6.925444 6.014080 4.910574 4.845285 48 H 3.563211 5.188127 4.585723 4.419879 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8433209362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7889123070 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000011 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1358 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3618 723. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000130 -0.000003045 -0.000001930 2 9 -0.000000450 -0.000001657 -0.000000905 3 9 0.000002093 0.000002595 0.000001287 4 8 0.000000616 0.000000625 0.000000320 5 7 -0.000001970 0.000000824 0.000000662 6 7 -0.000002184 0.000001421 0.000001381 7 7 -0.000003031 0.000002165 0.000001816 8 7 0.000000476 -0.000000849 -0.000000563 9 7 0.000000143 0.000002052 0.000001263 10 6 -0.000002728 0.000002224 0.000001953 11 6 -0.000002345 0.000001209 0.000001062 12 6 -0.000001553 -0.000000393 0.000000022 13 6 0.000000239 -0.000000183 -0.000000137 14 6 0.000000740 -0.000001388 -0.000000934 15 6 0.000002351 -0.000001145 -0.000001127 16 6 0.000000297 -0.000001529 -0.000001166 17 6 -0.000000360 -0.000002506 -0.000001495 18 6 0.000000007 -0.000001424 -0.000000886 19 6 0.000000179 0.000001434 0.000000961 20 6 0.000000033 -0.000000677 -0.000000363 21 6 -0.000000659 -0.000000992 -0.000000550 22 6 -0.000000658 -0.000000314 -0.000000102 23 6 0.000000010 0.000000797 0.000000449 24 6 0.000000814 0.000001142 0.000000519 25 6 0.000000776 0.000000414 0.000000170 26 6 0.000000444 0.000000177 0.000000002 27 6 0.000001173 0.000001253 0.000000571 28 6 0.000001514 0.000001489 0.000000762 29 6 0.000001095 0.000000835 0.000000309 30 6 0.000000446 -0.000000261 -0.000000270 31 6 0.000000103 -0.000000617 -0.000000284 32 1 -0.000003023 0.000003088 0.000002459 33 1 -0.000002285 0.000000635 0.000000855 34 1 0.000000531 0.000000463 0.000000211 35 1 0.000000350 -0.000001987 -0.000001346 36 1 -0.000000673 -0.000003143 -0.000001851 37 1 -0.000001294 -0.000001827 -0.000000954 38 1 -0.000001215 -0.000000615 -0.000000193 39 1 0.000001398 0.000001960 0.000001018 40 1 0.000001338 0.000000724 0.000000217 41 1 0.000001444 0.000001831 0.000000899 42 1 0.000001356 0.000001085 0.000000451 43 1 0.000000137 -0.000000869 -0.000000583 44 1 -0.000001833 -0.000000992 -0.000000398 45 1 -0.000001741 -0.000000616 -0.000000069 46 1 0.000002703 -0.000000450 -0.000000744 47 1 0.000002727 -0.000001963 -0.000001700 48 1 0.000002601 -0.000000999 -0.000001071 ------------------------------------------------------------------- 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 0.000000205 RMS 0.000000038 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= 1.82D-12 DEPred=-1.03D-11 R=-1.77D-01 Trust test=-1.77D-01 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-1.94474000D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278073D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 -0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 -0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 -0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59041 D16 0.54157 0.00000 0.00000 0.00000 0.00000 0.54158 D17 1.48099 -0.00000 0.00000 0.00000 0.00000 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65841 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70724 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94595 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03068 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14163 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00000 -0.00000 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00000 -0.00000 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00000 -0.00000 -1.81011 D66 1.32950 -0.00000 0.00000 -0.00000 -0.00000 1.32950 D67 0.27574 -0.00000 0.00000 -0.00000 -0.00000 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00000 -0.00000 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00001 -0.00001 2.85477 D74 -0.28466 -0.00000 0.00000 -0.00001 -0.00001 -0.28468 D75 -0.29983 -0.00000 0.00000 -0.00002 -0.00002 -0.29985 D76 2.84390 -0.00000 0.00000 -0.00002 -0.00002 2.84389 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 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 0.000012 0.000004 NO Predicted change in Energy=-3.804475D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995280 7.984999 6.707002 2 9 0 -2.013256 10.796951 2.824106 3 9 0 2.465008 9.474913 0.055341 4 8 0 1.049352 8.394187 4.508637 5 7 0 1.082625 11.161263 5.094712 6 7 0 2.109825 10.877157 5.921977 7 7 0 2.698283 12.493233 4.451689 8 7 0 -0.529508 7.361452 6.476906 9 7 0 3.814717 4.262523 11.911966 10 6 0 3.050875 11.702735 5.498304 11 6 0 1.451397 12.117212 4.223884 12 6 0 -0.144340 10.404385 5.144985 13 6 0 -0.083826 9.167761 4.205479 14 6 0 -1.387557 8.322383 4.373126 15 6 0 -1.376788 7.100103 3.447924 16 6 0 -1.519748 7.874608 5.800606 17 6 0 -2.201343 7.297042 8.062451 18 6 0 -0.888211 7.035642 7.764945 19 6 0 3.015734 4.734952 11.210631 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089909 6.416698 10.052586 22 6 0 0.857143 5.851896 10.892021 23 6 0 2.034201 5.314795 10.349164 24 6 0 2.251413 5.349795 8.964340 25 6 0 1.294768 5.913914 8.134130 26 6 0 0.063576 9.644275 2.769433 27 6 0 1.204424 9.322828 2.034226 28 6 0 1.351661 9.799485 0.739533 29 6 0 0.395584 10.598719 0.128778 30 6 0 -0.747996 10.925729 0.851695 31 6 0 -0.893003 10.448032 2.145213 32 1 0 4.024820 11.739420 5.967469 33 1 0 0.788526 12.504028 3.463088 34 1 0 0.848975 7.941035 5.352921 35 1 0 -2.242247 8.957262 4.125855 36 1 0 -2.739487 7.104886 8.980152 37 1 0 -0.985580 6.851400 10.484968 38 1 0 0.697389 5.831416 11.965106 39 1 0 3.163161 4.933114 8.548624 40 1 0 1.454051 5.936098 7.061424 41 1 0 1.973109 8.705236 2.482057 42 1 0 0.544975 10.954414 -0.884949 43 1 0 -1.528244 11.547344 0.425290 44 1 0 -0.975348 11.056832 4.874951 45 1 0 -0.275455 10.079373 6.178278 46 1 0 -0.498772 6.482914 3.651685 47 1 0 -2.274098 6.495432 3.601927 48 1 0 -1.346552 7.413051 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893703 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621611 4.241520 4.796238 0.000000 5 N 5.414559 3.856534 5.490904 2.828657 0.000000 6 N 5.919709 5.157813 6.042339 3.047504 1.349156 7 N 7.604424 5.265453 5.337841 4.418642 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352930 9 N 9.344760 12.619558 13.021916 8.917801 10.076304 10 C 7.199897 5.798035 5.910354 3.991495 2.080886 11 C 6.558506 3.963116 5.038443 3.755482 1.344683 12 C 4.052307 3.005568 5.794575 2.422961 1.442510 13 C 4.016604 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900326 2.441730 3.831674 15 C 3.744882 3.802753 5.648783 2.947188 5.025300 16 C 1.735204 4.200381 7.172680 2.922229 4.251204 17 C 1.714895 6.302777 9.520072 4.939670 5.875724 18 C 2.541705 6.310710 8.753978 4.025337 5.294817 19 C 8.183995 11.505320 12.133055 7.885010 9.079584 20 C 3.979910 7.584071 9.423501 4.682785 5.989993 21 C 4.700392 8.668149 10.762212 5.995311 6.961771 22 C 6.075005 9.888580 11.538853 6.873702 7.864414 23 C 6.759512 10.151967 11.111029 6.675652 7.918077 24 C 6.290284 9.249940 9.820004 5.528703 7.079071 25 C 4.972987 7.936210 8.906010 4.399566 6.067762 26 C 5.254926 2.375896 3.627928 2.357818 2.957471 27 C 6.423561 3.626350 2.351210 2.647476 3.572289 28 C 7.602561 4.082040 1.346480 4.033906 4.571040 29 C 7.848728 3.620304 2.356024 4.946771 5.044698 30 C 6.926962 2.346885 3.614200 4.797123 4.627077 31 C 5.594284 1.355584 4.073177 3.684670 3.620960 32 H 7.995273 6.872215 6.520296 4.708735 3.122896 33 H 6.727688 3.342513 4.857867 4.248764 2.133473 34 H 4.075999 4.769018 5.747060 0.978935 3.239002 35 H 2.859139 2.265269 6.244621 3.361279 4.105007 36 H 2.450968 7.214961 10.599814 6.001004 6.794070 37 H 4.426846 8.678266 11.294534 6.499051 7.204669 38 H 6.776532 10.749977 12.579430 7.892439 8.703906 39 H 7.115614 9.692780 9.656667 5.724396 7.419432 40 H 4.911228 7.321542 7.913940 3.566889 5.595378 41 H 6.561539 4.514795 2.592937 2.248800 3.694725 42 H 8.887550 4.508484 2.599922 5.991655 6.007345 43 H 7.369017 2.559814 4.514188 5.767159 5.363693 44 H 4.107639 2.313170 6.129205 3.365008 2.072306 45 H 3.473241 3.845171 6.735419 2.717107 2.046700 46 H 4.221821 4.646447 5.538027 2.604615 5.144910 47 H 3.518580 4.379054 6.626818 3.933537 5.938517 48 H 4.646180 3.474807 4.927619 3.338423 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431051 6.391816 0.000000 9 N 9.085154 11.164531 7.616793 0.000000 10 C 1.321610 1.358165 5.711702 9.852679 0.000000 11 C 2.203357 1.322123 5.622931 11.242244 2.086688 12 C 2.430738 3.595058 3.343921 9.959349 3.466979 13 C 3.268104 4.342754 2.936114 9.932268 4.233656 14 C 4.599728 5.839199 2.466886 10.018994 5.691440 15 C 5.704695 6.833710 3.156092 10.326839 6.707644 16 C 4.712095 6.398676 1.304333 8.879887 5.969635 17 C 5.998752 8.002770 2.305024 7.760158 7.319206 18 C 5.209798 7.322971 1.376178 6.856056 6.514278 19 C 8.155809 10.294415 6.471120 1.163372 9.010101 20 C 5.577828 7.807471 2.454856 5.389419 6.800967 21 C 6.465019 8.721716 3.724419 4.831549 7.651680 22 C 7.178008 9.432657 4.867731 3.509080 8.254512 23 C 7.109541 9.314031 5.075016 2.592271 8.085186 24 C 6.310923 8.461230 4.238822 3.509214 7.280961 25 C 5.494700 7.669267 2.858276 4.832110 6.598632 26 C 3.955461 4.229448 4.394130 11.252565 4.539599 27 C 4.283725 4.257606 5.156639 11.401319 4.590553 28 C 5.347328 4.780144 6.511547 12.710148 5.399592 29 C 6.047917 5.251587 7.185710 13.808743 6.091078 30 C 5.820417 5.224353 6.662943 13.694753 6.051953 31 C 4.844076 4.732865 5.331291 12.482493 5.326507 32 H 2.100660 2.150703 6.337825 9.554328 1.081679 33 H 3.230893 2.150493 6.104621 12.184571 3.146808 34 H 3.245672 4.995464 1.870688 8.083821 4.361180 35 H 5.084544 6.084249 3.317759 10.924785 6.118691 36 H 6.862820 8.894414 3.349041 7.722186 8.172624 37 H 6.827089 9.044422 4.066044 5.637505 8.043335 38 H 7.998368 10.238887 5.828089 3.490270 9.046038 39 H 6.583346 8.611410 4.881049 3.490887 7.425956 40 H 5.112968 7.166229 2.511534 5.648129 6.184439 41 H 4.070501 4.330617 4.901802 10.585481 4.386836 42 H 6.984910 5.956879 8.262009 14.806541 6.898220 43 H 6.625577 5.913555 7.425714 14.613678 6.835785 44 H 3.262949 3.967109 4.052267 10.891600 4.125073 45 H 2.528184 4.201303 2.746055 9.134574 3.763262 46 H 5.591814 6.854568 2.958825 9.579591 6.576970 47 H 6.618228 7.837110 3.472620 10.541172 7.685545 48 H 6.028580 6.809861 4.157300 11.270439 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325133 1.554211 0.000000 14 C 4.741589 2.544817 1.562845 0.000000 15 C 5.811380 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953195 2.505703 1.501892 2.481009 17 C 7.163180 4.732701 4.781182 3.914677 4.691752 18 C 6.620819 4.331970 4.226437 3.661897 4.345058 19 C 10.283946 8.883727 8.850380 8.888763 9.227557 20 C 7.323158 5.299769 5.225424 4.916013 5.463375 21 C 8.297305 6.323699 6.461969 6.129584 6.763480 22 C 9.169045 7.399767 7.522648 7.323796 7.871661 23 C 9.172327 7.598252 7.554882 7.514455 7.902485 24 C 8.301198 6.773181 6.532761 6.569447 6.830686 25 C 7.334539 5.583041 5.284159 5.209678 5.523113 26 C 3.186989 2.502847 1.520204 2.534761 3.001301 27 C 3.558677 3.558898 2.529422 3.631764 3.688049 28 C 4.185990 4.691687 3.804271 4.784155 4.697497 29 C 4.493379 5.048923 4.347064 5.135736 5.137933 30 C 4.198645 4.366754 3.844404 4.425712 4.665962 31 C 3.550105 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596355 7.553061 33 H 1.080664 2.847370 3.527437 4.801006 5.821616 34 H 4.367848 2.664208 1.921353 2.471335 3.047983 35 H 4.861883 2.744815 2.170122 1.093028 2.158158 36 H 8.081400 5.685947 5.839991 4.953252 5.697589 37 H 8.536323 6.468911 6.753567 6.299205 7.052296 38 H 10.000314 8.254368 8.482529 8.257728 8.857435 39 H 8.558316 7.242867 6.880266 7.044924 7.164085 40 H 6.801310 5.117927 4.578770 4.582143 4.735603 41 H 3.866229 3.802878 2.723067 3.875150 3.838119 42 H 5.317318 6.094078 5.431388 6.189476 6.109229 43 H 4.861310 5.049463 4.694527 5.099566 5.379332 44 H 2.727157 1.090495 2.193534 2.810509 4.225312 45 H 3.309753 1.091109 2.181672 2.753609 4.188534 46 H 5.989649 4.211117 2.772594 2.166578 1.092407 47 H 6.772781 4.711350 3.507551 2.172200 1.092936 48 H 5.768927 4.233532 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590448 2.535598 1.466745 4.226047 0.000000 21 C 4.716914 3.032128 2.500736 3.716767 1.403224 22 C 5.971891 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451131 2.424764 25 C 4.148632 3.760448 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201495 6.704822 27 C 4.868683 7.214053 6.515480 10.418054 7.307862 28 C 6.128997 8.515350 7.874787 11.750001 8.692424 29 C 6.577151 8.977097 8.523773 12.808451 9.494578 30 C 5.864867 8.202109 7.933818 12.641160 9.044729 31 C 4.514114 6.830388 6.574634 11.406108 7.713062 32 H 6.760684 7.930245 7.035220 8.807473 7.110780 33 H 5.676588 7.563475 7.156861 11.195687 8.010057 34 H 2.411572 4.130462 3.107316 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824472 2.746864 2.727993 4.584371 2.163250 38 H 6.862316 5.077541 4.648186 2.673236 3.408985 39 H 6.175242 5.882382 4.631240 2.673440 3.409785 40 H 3.767089 4.026926 2.681442 4.593204 2.153046 41 H 4.889045 7.109842 6.235672 9.645632 6.838940 42 H 7.644929 10.048612 9.603721 13.823509 10.567167 43 H 6.510230 8.766092 8.639192 13.541787 9.826111 44 H 3.358536 5.079296 4.952740 9.799783 6.063226 45 H 2.559666 3.873051 3.486730 8.044834 4.416086 46 H 2.756277 4.797542 4.168462 8.517322 5.049754 47 H 2.702843 4.532565 4.420773 9.432602 5.596545 48 H 3.435154 5.726782 5.396694 10.188776 6.502491 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967756 8.999351 8.948747 7.848953 6.649165 27 C 8.626413 9.519901 9.267742 8.056529 6.988396 28 C 10.012709 10.904175 10.626538 9.394506 8.353500 29 C 10.779934 11.772543 11.621583 10.443298 9.318884 30 C 10.267465 11.363468 11.376515 10.290894 9.073314 31 C 8.911968 10.034646 10.110561 9.076335 7.823790 32 H 7.870867 8.303513 8.027304 7.276916 6.788529 33 H 9.013807 9.972192 10.032686 9.142584 8.093486 34 H 5.029111 5.919983 5.767524 4.660869 3.470313 35 H 6.798027 8.064151 8.383623 7.524476 6.151318 36 H 2.940065 4.261570 5.278893 5.290527 4.290615 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173516 8.950666 8.566807 7.304548 6.340154 42 H 11.858483 12.838620 12.658134 11.460025 10.359180 43 H 11.003508 12.152393 12.248222 11.207622 9.956462 44 H 7.008763 8.164222 8.485009 7.726925 6.498099 45 H 5.334781 6.432241 6.740326 6.042857 4.862305 46 H 6.414288 7.393183 7.255113 6.088660 4.861363 47 H 6.810865 7.960169 8.092005 7.109727 5.797916 48 H 7.817831 8.910148 8.888492 7.763998 6.487884 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409709 6.183886 6.968706 7.043650 33 H 3.030660 3.512072 3.879359 3.860341 3.416329 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762007 4.048220 5.009260 5.062525 4.102166 36 H 7.271774 8.289728 9.586770 10.019100 9.199820 37 H 8.272264 9.072988 10.446406 11.099580 10.462148 38 H 9.974969 10.538947 11.924224 12.763891 12.310526 39 H 8.074745 8.095901 9.377900 10.519143 10.509581 40 H 5.839964 6.066710 7.409625 8.421518 8.264754 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740052 3.978428 4.908927 4.961399 4.031806 45 H 3.453183 4.464926 5.683818 6.108720 5.414065 46 H 3.329986 3.685399 4.785852 5.490957 5.257439 47 H 4.009112 4.748892 5.679454 6.002244 5.433258 48 H 2.665061 3.207687 3.966853 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.360999 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989127 4.939233 0.000000 35 H 2.822374 7.099864 4.712154 3.477651 0.000000 36 H 7.829593 8.735618 8.487379 5.170397 5.219459 37 H 9.082722 8.330945 9.187298 5.557949 6.815584 38 H 10.966895 9.052511 10.808161 6.942223 8.936791 39 H 9.373924 7.330117 9.424452 4.961407 8.060588 40 H 7.073566 6.440818 7.518553 2.702752 5.604250 41 H 3.371261 5.056074 4.098351 3.176404 4.531535 42 H 3.392062 7.725360 4.622342 6.934255 6.071686 43 H 2.137792 7.847876 3.938387 6.552723 4.573019 44 H 2.798014 5.163448 2.683091 3.642088 2.564054 45 H 4.096692 4.614387 3.792527 2.553047 3.056116 46 H 4.259934 7.311402 6.160075 2.614716 3.063811 47 H 4.433113 8.530625 6.745530 3.861261 2.517165 48 H 3.079326 7.764581 5.621798 3.716568 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324847 0.000000 38 H 4.726922 2.462430 0.000000 39 H 6.304289 4.964000 4.308053 0.000000 40 H 4.757452 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731387 9.990721 7.242124 5.376629 42 H 11.087235 12.184101 13.834458 11.493617 9.442179 43 H 9.715360 11.115012 13.068765 11.478060 9.187950 44 H 5.965128 7.011281 8.965117 8.253669 6.074912 45 H 4.771743 5.428781 7.244235 6.627715 4.575791 46 H 5.813795 6.860504 8.424263 6.308061 3.967221 47 H 5.432617 7.011650 8.900191 7.514947 5.116646 48 H 6.732038 8.111480 9.907127 8.017527 5.634200 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958046 4.510630 0.000000 45 H 4.539421 7.164354 6.068055 1.773115 0.000000 46 H 3.523768 6.454825 6.092446 4.758596 4.400916 47 H 4.916921 6.925442 6.014078 4.910572 4.845286 48 H 3.563209 5.188126 4.585724 4.419877 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431385770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887299498 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000004 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2618. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2612 495. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2618. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2442 2175. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000284 -0.000003001 -0.000001865 2 9 -0.000000553 -0.000001607 -0.000000998 3 9 0.000002107 0.000002583 0.000001288 4 8 0.000000619 0.000000851 0.000000379 5 7 -0.000002101 0.000000581 0.000000814 6 7 -0.000002304 0.000001510 0.000001223 7 7 -0.000002737 0.000002185 0.000001808 8 7 0.000000400 -0.000000925 -0.000000624 9 7 0.000000122 0.000002068 0.000001256 10 6 -0.000002720 0.000002308 0.000001952 11 6 -0.000002429 0.000001081 0.000001198 12 6 -0.000001367 -0.000000360 0.000000009 13 6 0.000000089 -0.000000150 -0.000000133 14 6 0.000000739 -0.000001287 -0.000000974 15 6 0.000002281 -0.000001196 -0.000001121 16 6 0.000000413 -0.000001678 -0.000001047 17 6 -0.000000342 -0.000002565 -0.000001563 18 6 0.000000067 -0.000001323 -0.000000911 19 6 0.000000250 0.000001397 0.000001009 20 6 0.000000033 -0.000000629 -0.000000432 21 6 -0.000000701 -0.000001027 -0.000000560 22 6 -0.000000740 -0.000000304 -0.000000062 23 6 0.000000080 0.000000770 0.000000426 24 6 0.000000825 0.000001144 0.000000512 25 6 0.000000752 0.000000467 0.000000142 26 6 0.000000548 0.000000140 0.000000024 27 6 0.000001158 0.000001215 0.000000598 28 6 0.000001453 0.000001559 0.000000713 29 6 0.000001105 0.000000798 0.000000341 30 6 0.000000437 -0.000000272 -0.000000230 31 6 0.000000166 -0.000000535 -0.000000435 32 1 -0.000003004 0.000003075 0.000002437 33 1 -0.000002331 0.000000685 0.000000783 34 1 0.000000579 0.000000445 0.000000196 35 1 0.000000345 -0.000002027 -0.000001315 36 1 -0.000000701 -0.000003114 -0.000001872 37 1 -0.000001283 -0.000001861 -0.000000948 38 1 -0.000001213 -0.000000634 -0.000000168 39 1 0.000001416 0.000001984 0.000001029 40 1 0.000001352 0.000000739 0.000000258 41 1 0.000001462 0.000001812 0.000000920 42 1 0.000001355 0.000001080 0.000000464 43 1 0.000000146 -0.000000874 -0.000000573 44 1 -0.000001843 -0.000001071 -0.000000319 45 1 -0.000001701 -0.000000623 -0.000000129 46 1 0.000002720 -0.000000454 -0.000000741 47 1 0.000002734 -0.000001961 -0.000001696 48 1 0.000002598 -0.000000998 -0.000001062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003114 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 0.000000178 RMS 0.000000038 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= -7.73D-12 DEPred=-3.80D-12 R= 2.03D+00 Trust test= 2.03D+00 RLast= 3.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-2.35046288D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278081D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001607 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 -0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 -0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 -0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 -0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 -0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 -0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00000 -0.00000 2.59040 D16 0.54158 -0.00000 0.00000 -0.00000 -0.00000 0.54157 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65841 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70724 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94595 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00001 0.00001 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32951 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00001 0.00001 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 -0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00002 0.00002 2.85479 D74 -0.28468 0.00000 0.00000 0.00002 0.00002 -0.28466 D75 -0.29985 0.00000 0.00000 0.00002 0.00002 -0.29983 D76 2.84389 0.00000 0.00000 0.00002 0.00002 2.84391 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 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 0.000016 0.000004 NO Predicted change in Energy=-5.879066D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995285 7.984992 6.707000 2 9 0 -2.013256 10.796958 2.824107 3 9 0 2.465002 9.474906 0.055337 4 8 0 1.049349 8.394185 4.508634 5 7 0 1.082632 11.161257 5.094713 6 7 0 2.109830 10.877147 5.921979 7 7 0 2.698298 12.493215 4.451687 8 7 0 -0.529510 7.361455 6.476907 9 7 0 3.814723 4.262541 11.911971 10 6 0 3.050885 11.702718 5.498304 11 6 0 1.451410 12.117202 4.223883 12 6 0 -0.144337 10.404385 5.144987 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387561 8.322386 4.373127 15 6 0 -1.376797 7.100108 3.447924 16 6 0 -1.519751 7.874608 5.800607 17 6 0 -2.201347 7.297034 8.062449 18 6 0 -0.888214 7.035640 7.764945 19 6 0 3.015739 4.734966 11.210634 20 6 0 0.111599 6.450096 8.664308 21 6 0 -0.089922 6.416675 10.052584 22 6 0 0.857132 5.851878 10.892020 23 6 0 2.034204 5.314805 10.349166 24 6 0 2.251428 5.349828 8.964345 25 6 0 1.294781 5.913942 8.134134 26 6 0 0.063573 9.644276 2.769433 27 6 0 1.204419 9.322826 2.034224 28 6 0 1.351656 9.799482 0.739531 29 6 0 0.395581 10.598719 0.128777 30 6 0 -0.747997 10.925733 0.851696 31 6 0 -0.893004 10.448036 2.145214 32 1 0 4.024831 11.739397 5.967468 33 1 0 0.788541 12.504020 3.463086 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957267 4.125858 36 1 0 -2.739492 7.104875 8.980149 37 1 0 -0.985605 6.851355 10.484964 38 1 0 0.697368 5.831379 11.965103 39 1 0 3.163187 4.933169 8.548631 40 1 0 1.454074 5.936144 7.061429 41 1 0 1.973103 8.705231 2.482054 42 1 0 0.544972 10.954413 -0.884950 43 1 0 -1.528244 11.547350 0.425291 44 1 0 -0.975343 11.056835 4.874955 45 1 0 -0.275451 10.079371 6.178279 46 1 0 -0.498781 6.482917 3.651681 47 1 0 -2.274107 6.495437 3.601929 48 1 0 -1.346564 7.413057 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893710 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621614 4.241521 4.796236 0.000000 5 N 5.414567 3.856538 5.490905 2.828654 0.000000 6 N 5.919715 5.157817 6.042343 3.047501 1.349157 7 N 7.604433 5.265457 5.337837 4.418633 2.190427 8 N 2.553779 5.229449 7.393939 2.726431 4.352925 9 N 9.344762 12.619557 13.021915 8.917801 10.076290 10 C 7.199903 5.798039 5.910355 3.991489 2.080886 11 C 6.558516 3.963120 5.038439 3.755474 1.344683 12 C 4.052315 3.005570 5.794575 2.422959 1.442510 13 C 4.016607 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744877 3.802753 5.648781 2.947190 5.025300 16 C 1.735205 4.200384 7.172679 2.922230 4.251205 17 C 1.714895 6.302783 9.520072 4.939673 5.875729 18 C 2.541705 6.310714 8.753977 4.025339 5.294817 19 C 8.183996 11.505319 12.133054 7.885010 9.079571 20 C 3.979910 7.584073 9.423500 4.682786 5.989987 21 C 4.700392 8.668159 10.762219 5.995320 6.961783 22 C 6.075004 9.888587 11.538859 6.873710 7.864421 23 C 6.759514 10.151967 11.111027 6.675652 7.918066 24 C 6.290285 9.249934 9.819995 5.528695 7.079042 25 C 4.972989 7.936204 8.906000 4.399556 6.067734 26 C 5.254929 2.375896 3.627928 2.357817 2.957472 27 C 6.423562 3.626350 2.351210 2.647475 3.572290 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848730 3.620304 2.356024 4.946770 5.044701 30 C 6.926966 2.346885 3.614200 4.797122 4.627080 31 C 5.594289 1.355583 4.073177 3.684670 3.620962 32 H 7.995279 6.872219 6.520297 4.708729 3.122896 33 H 6.727699 3.342517 4.857859 4.248756 2.133473 34 H 4.076001 4.769019 5.747059 0.978935 3.238996 35 H 2.859139 2.265272 6.244622 3.361279 4.105007 36 H 2.450967 7.214967 10.599814 6.001007 6.794076 37 H 4.426845 8.678282 11.294548 6.499068 7.204697 38 H 6.776531 10.749988 12.579441 7.892451 8.703923 39 H 7.115616 9.692768 9.656650 5.724380 7.419389 40 H 4.911231 7.321529 7.913921 3.566866 5.595333 41 H 6.561538 4.514795 2.592937 2.248799 3.694725 42 H 8.887553 4.508484 2.599922 5.991653 6.007348 43 H 7.369022 2.559813 4.514188 5.767159 5.363697 44 H 4.107649 2.313174 6.129207 3.365007 2.072307 45 H 3.473250 3.845174 6.735419 2.717105 2.046700 46 H 4.221817 4.646447 5.538023 2.604615 5.144908 47 H 3.518571 4.379056 6.626817 3.933538 5.938516 48 H 4.646175 3.474806 4.927619 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431044 6.391809 0.000000 9 N 9.085135 11.164508 7.616794 0.000000 10 C 1.321610 1.358164 5.711695 9.852655 0.000000 11 C 2.203357 1.322123 5.622926 11.242226 2.086688 12 C 2.430738 3.595059 3.343919 9.959341 3.466979 13 C 3.268104 4.342750 2.936114 9.932267 4.233654 14 C 4.599727 5.839197 2.466887 10.018996 5.691438 15 C 5.704695 6.833706 3.156095 10.326847 6.707641 16 C 4.712094 6.398675 1.304333 8.879888 5.969633 17 C 5.998756 8.002776 2.305024 7.760159 7.319210 18 C 5.209795 7.322968 1.376178 6.856057 6.514275 19 C 8.155792 10.294395 6.471121 1.163372 9.010079 20 C 5.577820 7.807462 2.454856 5.389419 6.800957 21 C 6.465031 8.721729 3.724421 4.831549 7.651691 22 C 7.178015 9.432663 4.867733 3.509080 8.254517 23 C 7.109526 9.314013 5.075017 2.592271 8.085167 24 C 6.310887 8.461190 4.238821 3.509214 7.280918 25 C 5.494665 7.669231 2.858274 4.832110 6.598593 26 C 3.955463 4.229446 4.394130 11.252564 4.539599 27 C 4.283728 4.257601 5.156638 11.401318 4.590553 28 C 5.347332 4.780140 6.511547 12.710147 5.399594 29 C 6.047922 5.251587 7.185710 13.808742 6.091082 30 C 5.820422 5.224355 6.662943 13.694752 6.051957 31 C 4.844079 4.732867 5.331292 12.482492 5.326510 32 H 2.100660 2.150703 6.337817 9.554299 1.081679 33 H 3.230893 2.150493 6.104617 12.184556 3.146807 34 H 3.245665 4.995454 1.870689 8.083820 4.361171 35 H 5.084544 6.084250 3.317759 10.924785 6.118691 36 H 6.862825 8.894421 3.349041 7.722188 8.172629 37 H 6.827119 9.044454 4.066048 5.637504 8.043367 38 H 7.998385 10.238906 5.828092 3.490270 9.046057 39 H 6.583292 8.611351 4.881047 3.490888 7.425894 40 H 5.112913 7.166172 2.511530 5.648129 6.184379 41 H 4.070503 4.330610 4.901800 10.585480 4.386833 42 H 6.984914 5.956879 8.262009 14.806539 6.898224 43 H 6.625581 5.913559 7.425715 14.613677 6.835790 44 H 3.262949 3.967112 4.052265 10.891591 4.125074 45 H 2.528182 4.201303 2.746051 9.134565 3.763261 46 H 5.591812 6.854561 2.958830 9.579602 6.576965 47 H 6.618226 7.837106 3.472622 10.541181 7.685542 48 H 6.028581 6.809859 4.157303 11.270448 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325130 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811377 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953197 2.505704 1.501892 2.481009 17 C 7.163187 4.732706 4.781185 3.914677 4.691749 18 C 6.620818 4.331971 4.226438 3.661897 4.345059 19 C 10.283931 8.883719 8.850379 8.888765 9.227564 20 C 7.323152 5.299767 5.225424 4.916013 5.463379 21 C 8.297317 6.323710 6.461978 6.129587 6.763480 22 C 9.169052 7.399774 7.522654 7.323798 7.871663 23 C 9.172314 7.598246 7.554881 7.514457 7.902492 24 C 8.301166 6.773162 6.532752 6.569446 6.830695 25 C 7.334509 5.583022 5.284150 5.209677 5.523122 26 C 3.186986 2.502848 1.520204 2.534761 3.001301 27 C 3.558672 3.558898 2.529422 3.631763 3.688048 28 C 4.185987 4.691688 3.804271 4.784155 4.697496 29 C 4.493379 5.048924 4.347065 5.135737 5.137932 30 C 4.198647 4.366756 3.844404 4.425713 4.665961 31 C 3.550107 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596353 7.553058 33 H 1.080664 2.847370 3.527434 4.801006 5.821614 34 H 4.367840 2.664206 1.921353 2.471337 3.047986 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081407 5.685953 5.839993 4.953252 5.697585 37 H 8.536353 6.468934 6.753582 6.299211 7.052294 38 H 10.000332 8.254382 8.482540 8.257732 8.857436 39 H 8.558268 7.242838 6.880251 7.044922 7.164097 40 H 6.801261 5.117895 4.578750 4.582140 4.735617 41 H 3.866222 3.802878 2.723067 3.875149 3.838118 42 H 5.317319 6.094080 5.431388 6.189477 6.109228 43 H 4.861313 5.049465 4.694528 5.099568 5.379332 44 H 2.727160 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989643 4.211117 2.772593 2.166578 1.092407 47 H 6.772779 4.711350 3.507551 2.172200 1.092936 48 H 5.768925 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726346 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226048 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217349 5.715419 10.201495 6.704823 27 C 4.868683 7.214054 6.515481 10.418053 7.307862 28 C 6.128997 8.515351 7.874787 11.750000 8.692423 29 C 6.577152 8.977099 8.523774 12.808450 9.494578 30 C 5.864869 8.202112 7.933820 12.641159 9.044730 31 C 4.514116 6.830391 6.574637 11.406108 7.713063 32 H 6.760682 7.930247 7.035215 8.807446 7.110769 33 H 5.676589 7.563483 7.156862 11.195674 8.010053 34 H 2.411574 4.130465 3.107318 7.020440 3.705660 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611673 2.942314 37 H 4.824475 2.746860 2.727994 4.584370 2.163250 38 H 6.862318 5.077538 4.648186 2.673236 3.408985 39 H 6.175241 5.882385 4.631241 2.673441 3.409786 40 H 3.767088 4.026930 2.681443 4.593204 2.153046 41 H 4.889044 7.109842 6.235671 9.645631 6.838939 42 H 7.644930 10.048614 9.603722 13.823508 10.567167 43 H 6.510232 8.766096 8.639194 13.541786 9.826112 44 H 3.358539 5.079302 4.952741 9.799775 6.063224 45 H 2.559667 3.873057 3.486730 8.044825 4.416083 46 H 2.756278 4.797540 4.168465 8.517333 5.049760 47 H 2.702842 4.532559 4.420772 9.432610 5.596547 48 H 3.435153 5.726779 5.396695 10.188784 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410826 1.386597 0.000000 26 C 7.967764 8.999358 8.948746 7.848944 6.649156 27 C 8.626420 9.519907 9.267741 8.056520 6.988387 28 C 10.012716 10.904181 10.626537 9.394497 8.353491 29 C 10.779942 11.772550 11.621583 10.443289 9.318875 30 C 10.267474 11.363475 11.376515 10.290886 9.073306 31 C 8.911976 10.034653 10.110561 9.076328 7.823782 32 H 7.870878 8.303518 8.027281 7.276868 6.788486 33 H 9.013820 9.972199 10.032675 9.142557 8.093459 34 H 5.029120 5.919990 5.767524 4.660861 3.470303 35 H 6.798029 8.064152 8.383623 7.524474 6.151315 36 H 2.940061 4.261568 5.278895 5.290532 4.290620 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173523 8.950672 8.566806 7.304538 6.340143 42 H 11.858491 12.838627 12.658134 11.460016 10.359171 43 H 11.003516 12.152400 12.248222 11.207615 9.956455 44 H 7.008773 8.164228 8.485002 7.726907 6.498081 45 H 5.334792 6.432247 6.740319 6.042836 4.862283 46 H 6.414290 7.393187 7.255122 6.088673 4.861376 47 H 6.810861 7.960167 8.092012 7.109740 5.797929 48 H 7.817833 8.910151 8.888499 7.764008 6.487892 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409709 6.183887 6.968709 7.043654 33 H 3.030655 3.512064 3.879352 3.860337 3.416328 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062527 4.102169 36 H 7.271776 8.289729 9.586771 10.019102 9.199824 37 H 8.272279 9.073002 10.446421 11.099595 10.462164 38 H 9.974980 10.538958 11.924236 12.763903 12.310537 39 H 8.074730 8.095885 9.377883 10.519128 10.509567 40 H 5.839946 6.066690 7.409607 8.421501 8.264739 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740054 3.978430 4.908930 4.961402 4.031810 45 H 3.453184 4.464926 5.683819 6.108721 5.414066 46 H 3.329984 3.685395 4.785848 5.490953 5.257437 47 H 4.009112 4.748891 5.679453 6.002245 5.433260 48 H 2.665062 3.207688 3.966853 4.283288 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965038 4.162949 0.000000 34 H 4.428195 4.989118 4.939226 0.000000 35 H 2.822376 7.099864 4.712156 3.477652 0.000000 36 H 7.829596 8.735622 8.487388 5.170400 5.219458 37 H 9.082738 8.330977 9.187327 5.557964 6.815588 38 H 10.966906 9.052530 10.808179 6.942233 8.936793 39 H 9.373911 7.330046 9.424409 4.961393 8.060585 40 H 7.073551 6.440752 7.518511 2.702729 5.604246 41 H 3.371261 5.056072 4.098342 3.176402 4.531535 42 H 3.392062 7.725364 4.622339 6.934254 6.071688 43 H 2.137792 7.847882 3.938389 6.552724 4.573022 44 H 2.798018 5.163449 2.683096 3.642086 2.564056 45 H 4.096694 4.614385 3.792528 2.553043 3.056115 46 H 4.259933 7.311396 6.160069 2.614720 3.063811 47 H 4.433114 8.530622 6.745529 3.861263 2.517166 48 H 3.079326 7.764581 5.621795 3.716572 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324836 0.000000 38 H 4.726917 2.462429 0.000000 39 H 6.304295 4.963999 4.308053 0.000000 40 H 4.757459 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731401 9.990732 7.242106 5.376607 42 H 11.087237 12.184116 13.834470 11.493602 9.442163 43 H 9.715364 11.115028 13.068776 11.478047 9.187937 44 H 5.965134 7.011303 8.965129 8.253642 6.074884 45 H 4.771750 5.428807 7.244249 6.627684 4.575756 46 H 5.813793 6.860503 8.424265 6.308078 3.967239 47 H 5.432610 7.011640 8.900186 7.514966 5.116668 48 H 6.732034 8.111480 9.907130 8.017539 5.634212 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958049 4.510633 0.000000 45 H 4.539420 7.164356 6.068057 1.773115 0.000000 46 H 3.523764 6.454822 6.092444 4.758597 4.400915 47 H 4.916919 6.925443 6.014080 4.910574 4.845285 48 H 3.563210 5.188126 4.585723 4.419879 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432537126 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888450858 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000007 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2404. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1326 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1393 610. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000133 -0.000003051 -0.000001908 2 9 -0.000000486 -0.000001647 -0.000000891 3 9 0.000002084 0.000002598 0.000001295 4 8 0.000000609 0.000000642 0.000000326 5 7 -0.000002009 0.000000709 0.000000743 6 7 -0.000002223 0.000001438 0.000001322 7 7 -0.000002916 0.000002139 0.000001891 8 7 0.000000502 -0.000000853 -0.000000602 9 7 0.000000136 0.000002057 0.000001257 10 6 -0.000002734 0.000002299 0.000001894 11 6 -0.000002352 0.000001209 0.000001077 12 6 -0.000001516 -0.000000378 0.000000032 13 6 0.000000224 -0.000000183 -0.000000129 14 6 0.000000748 -0.000001371 -0.000000936 15 6 0.000002344 -0.000001142 -0.000001126 16 6 0.000000304 -0.000001548 -0.000001139 17 6 -0.000000414 -0.000002499 -0.000001500 18 6 -0.000000007 -0.000001401 -0.000000914 19 6 0.000000108 0.000001477 0.000000901 20 6 0.000000055 -0.000000684 -0.000000347 21 6 -0.000000681 -0.000000988 -0.000000528 22 6 -0.000000592 -0.000000351 -0.000000115 23 6 0.000000051 0.000000775 0.000000455 24 6 0.000000820 0.000001132 0.000000608 25 6 0.000000802 0.000000406 0.000000152 26 6 0.000000434 0.000000177 0.000000017 27 6 0.000001178 0.000001253 0.000000558 28 6 0.000001516 0.000001499 0.000000741 29 6 0.000001088 0.000000831 0.000000327 30 6 0.000000454 -0.000000263 -0.000000275 31 6 0.000000150 -0.000000621 -0.000000329 32 1 -0.000003038 0.000003081 0.000002455 33 1 -0.000002323 0.000000652 0.000000812 34 1 0.000000530 0.000000460 0.000000214 35 1 0.000000352 -0.000001992 -0.000001347 36 1 -0.000000670 -0.000003140 -0.000001853 37 1 -0.000001294 -0.000001823 -0.000000957 38 1 -0.000001217 -0.000000610 -0.000000192 39 1 0.000001385 0.000001963 0.000001018 40 1 0.000001332 0.000000725 0.000000216 41 1 0.000001448 0.000001828 0.000000904 42 1 0.000001355 0.000001083 0.000000454 43 1 0.000000139 -0.000000871 -0.000000581 44 1 -0.000001840 -0.000000995 -0.000000397 45 1 -0.000001736 -0.000000607 -0.000000087 46 1 0.000002708 -0.000000454 -0.000000743 47 1 0.000002727 -0.000001964 -0.000001701 48 1 0.000002601 -0.000000999 -0.000001072 ------------------------------------------------------------------- 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 0.000000175 RMS 0.000000032 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= 2.27D-12 DEPred=-5.88D-12 R=-3.87D-01 Trust test=-3.87D-01 RLast= 4.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-1.69097812D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278073D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 -0.00000 -0.00000 2.49748 R11 2.56656 -0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 -0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89459 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05397 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59041 D16 0.54157 0.00000 0.00000 0.00000 0.00000 0.54157 D17 1.48099 0.00000 0.00000 0.00000 0.00000 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65841 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70724 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13458 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94594 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 -0.00000 -0.00000 3.06661 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14163 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00000 -0.00000 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00000 -0.00000 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00000 -0.00000 -1.81011 D66 1.32951 -0.00000 0.00000 -0.00000 -0.00000 1.32950 D67 0.27574 -0.00000 0.00000 -0.00000 -0.00000 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00000 -0.00000 -2.86784 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28467 D75 -0.29983 -0.00000 0.00000 -0.00002 -0.00002 -0.29985 D76 2.84391 -0.00000 0.00000 -0.00002 -0.00002 2.84389 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.976272D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995282 7.984996 6.707001 2 9 0 -2.013256 10.796953 2.824107 3 9 0 2.465006 9.474911 0.055339 4 8 0 1.049351 8.394186 4.508636 5 7 0 1.082627 11.161261 5.094713 6 7 0 2.109826 10.877155 5.921978 7 7 0 2.698287 12.493228 4.451690 8 7 0 -0.529508 7.361453 6.476906 9 7 0 3.814719 4.262527 11.911967 10 6 0 3.050878 11.702731 5.498306 11 6 0 1.451401 12.117210 4.223884 12 6 0 -0.144339 10.404385 5.144985 13 6 0 -0.083827 9.167762 4.205479 14 6 0 -1.387558 8.322384 4.373126 15 6 0 -1.376790 7.100104 3.447924 16 6 0 -1.519749 7.874608 5.800606 17 6 0 -2.201344 7.297039 8.062450 18 6 0 -0.888212 7.035641 7.764945 19 6 0 3.015736 4.734955 11.210631 20 6 0 0.111600 6.450096 8.664308 21 6 0 -0.089911 6.416693 10.052586 22 6 0 0.857141 5.851893 10.892021 23 6 0 2.034202 5.314798 10.349164 24 6 0 2.251417 5.349803 8.964341 25 6 0 1.294771 5.913920 8.134131 26 6 0 0.063575 9.644275 2.769433 27 6 0 1.204423 9.322827 2.034225 28 6 0 1.351659 9.799484 0.739532 29 6 0 0.395583 10.598719 0.128778 30 6 0 -0.747997 10.925730 0.851695 31 6 0 -0.893003 10.448033 2.145213 32 1 0 4.024822 11.739414 5.967471 33 1 0 0.788531 12.504026 3.463088 34 1 0 0.848974 7.941035 5.352921 35 1 0 -2.242247 8.957263 4.125855 36 1 0 -2.739489 7.104881 8.980151 37 1 0 -0.985585 6.851391 10.484967 38 1 0 0.697385 5.831409 11.965105 39 1 0 3.163166 4.933126 8.548626 40 1 0 1.454056 5.936108 7.061425 41 1 0 1.973107 8.705235 2.482056 42 1 0 0.544974 10.954413 -0.884949 43 1 0 -1.528244 11.547345 0.425290 44 1 0 -0.975346 11.056834 4.874950 45 1 0 -0.275455 10.079373 6.178278 46 1 0 -0.498774 6.482914 3.651684 47 1 0 -2.274101 6.495433 3.601927 48 1 0 -1.346554 7.413053 2.401011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893705 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621612 4.241520 4.796238 0.000000 5 N 5.414561 3.856535 5.490904 2.828657 0.000000 6 N 5.919710 5.157814 6.042342 3.047503 1.349156 7 N 7.604427 5.265455 5.337842 4.418640 2.190427 8 N 2.553779 5.229447 7.393940 2.726430 4.352928 9 N 9.344761 12.619557 13.021916 8.917801 10.076300 10 C 7.199898 5.798036 5.910356 3.991494 2.080886 11 C 6.558510 3.963118 5.038443 3.755481 1.344683 12 C 4.052310 3.005568 5.794575 2.422960 1.442510 13 C 4.016605 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900326 2.441730 3.831674 15 C 3.744881 3.802753 5.648782 2.947188 5.025300 16 C 1.735204 4.200381 7.172680 2.922229 4.251204 17 C 1.714895 6.302779 9.520073 4.939671 5.875725 18 C 2.541705 6.310711 8.753978 4.025337 5.294817 19 C 8.183995 11.505319 12.133055 7.885010 9.079581 20 C 3.979910 7.584071 9.423501 4.682785 5.989991 21 C 4.700392 8.668151 10.762213 5.995313 6.961773 22 C 6.075004 9.888581 11.538854 6.873704 7.864415 23 C 6.759513 10.151967 11.111029 6.675652 7.918073 24 C 6.290284 9.249938 9.820003 5.528701 7.079064 25 C 4.972987 7.936208 8.906008 4.399564 6.067756 26 C 5.254927 2.375896 3.627928 2.357818 2.957472 27 C 6.423562 3.626350 2.351210 2.647476 3.572290 28 C 7.602562 4.082040 1.346480 4.033906 4.571041 29 C 7.848728 3.620304 2.356024 4.946771 5.044700 30 C 6.926963 2.346885 3.614200 4.797123 4.627078 31 C 5.594286 1.355584 4.073177 3.684670 3.620961 32 H 7.995275 6.872216 6.520299 4.708734 3.122896 33 H 6.727692 3.342515 4.857865 4.248762 2.133473 34 H 4.075999 4.769018 5.747060 0.978935 3.239000 35 H 2.859139 2.265269 6.244621 3.361279 4.105007 36 H 2.450967 7.214963 10.599814 6.001005 6.794072 37 H 4.426846 8.678268 11.294537 6.499054 7.204674 38 H 6.776531 10.749979 12.579432 7.892442 8.703909 39 H 7.115615 9.692777 9.656664 5.724392 7.419422 40 H 4.911228 7.321539 7.913936 3.566885 5.595368 41 H 6.561539 4.514795 2.592937 2.248800 3.694725 42 H 8.887551 4.508484 2.599922 5.991654 6.007347 43 H 7.369018 2.559814 4.514188 5.767159 5.363694 44 H 4.107644 2.313170 6.129205 3.365008 2.072306 45 H 3.473244 3.845170 6.735420 2.717107 2.046700 46 H 4.221819 4.646447 5.538026 2.604615 5.144909 47 H 3.518577 4.379054 6.626817 3.933537 5.938517 48 H 4.646178 3.474807 4.927619 3.338423 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431048 6.391813 0.000000 9 N 9.085148 11.164524 7.616793 0.000000 10 C 1.321610 1.358164 5.711699 9.852671 0.000000 11 C 2.203357 1.322123 5.622929 11.242239 2.086688 12 C 2.430738 3.595059 3.343921 9.959348 3.466979 13 C 3.268104 4.342753 2.936114 9.932268 4.233656 14 C 4.599728 5.839199 2.466886 10.018994 5.691440 15 C 5.704695 6.833710 3.156093 10.326841 6.707643 16 C 4.712094 6.398676 1.304333 8.879887 5.969634 17 C 5.998753 8.002772 2.305024 7.760158 7.319207 18 C 5.209797 7.322970 1.376178 6.856057 6.514277 19 C 8.155804 10.294409 6.471120 1.163372 9.010094 20 C 5.577825 7.807468 2.454856 5.389419 6.800963 21 C 6.465020 8.721718 3.724419 4.831549 7.651680 22 C 7.178008 9.432657 4.867731 3.509080 8.254511 23 C 7.109536 9.314025 5.075016 2.592271 8.085180 24 C 6.310914 8.461220 4.238822 3.509214 7.280950 25 C 5.494691 7.669258 2.858275 4.832110 6.598622 26 C 3.955462 4.229448 4.394130 11.252565 4.539600 27 C 4.283726 4.257606 5.156638 11.401319 4.590555 28 C 5.347330 4.780145 6.511547 12.710148 5.399595 29 C 6.047920 5.251589 7.185710 13.808743 6.091081 30 C 5.820419 5.224355 6.662942 13.694753 6.051956 31 C 4.844077 4.732867 5.331291 12.482492 5.326509 32 H 2.100660 2.150703 6.337822 9.554319 1.081679 33 H 3.230893 2.150493 6.104619 12.184567 3.146808 34 H 3.245670 4.995462 1.870688 8.083820 4.361178 35 H 5.084544 6.084250 3.317759 10.924785 6.118691 36 H 6.862821 8.894416 3.349041 7.722186 8.172625 37 H 6.827094 9.044427 4.066044 5.637505 8.043340 38 H 7.998370 10.238889 5.828089 3.490270 9.046040 39 H 6.583333 8.611396 4.881049 3.490887 7.425941 40 H 5.112956 7.166216 2.511533 5.648129 6.184426 41 H 4.070503 4.330617 4.901802 10.585481 4.386837 42 H 6.984912 5.956881 8.262009 14.806541 6.898223 43 H 6.625579 5.913558 7.425714 14.613678 6.835788 44 H 3.262949 3.967110 4.052267 10.891599 4.125073 45 H 2.528183 4.201303 2.746054 9.134573 3.763262 46 H 5.591813 6.854567 2.958826 9.579594 6.576969 47 H 6.618227 7.837109 3.472621 10.541175 7.685544 48 H 6.028580 6.809861 4.157301 11.270441 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325133 1.554211 0.000000 14 C 4.741589 2.544817 1.562845 0.000000 15 C 5.811379 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953196 2.505703 1.501892 2.481009 17 C 7.163183 4.732703 4.781183 3.914677 4.691751 18 C 6.620818 4.331971 4.226437 3.661897 4.345058 19 C 10.283942 8.883725 8.850380 8.888764 9.227559 20 C 7.323156 5.299769 5.225424 4.916013 5.463376 21 C 8.297306 6.323701 6.461971 6.129585 6.763480 22 C 9.169045 7.399768 7.522649 7.323796 7.871662 23 C 9.172323 7.598251 7.554882 7.514456 7.902487 24 C 8.301190 6.773177 6.532759 6.569447 6.830688 25 C 7.334532 5.583037 5.284157 5.209677 5.523115 26 C 3.186989 2.502847 1.520204 2.534761 3.001301 27 C 3.558677 3.558898 2.529422 3.631763 3.688048 28 C 4.185990 4.691688 3.804271 4.784155 4.697497 29 C 4.493380 5.048923 4.347064 5.135736 5.137932 30 C 4.198647 4.366754 3.844404 4.425712 4.665961 31 C 3.550107 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596354 7.553061 33 H 1.080664 2.847370 3.527437 4.801006 5.821616 34 H 4.367846 2.664208 1.921353 2.471336 3.047984 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081402 5.685950 5.839992 4.953252 5.697587 37 H 8.536328 6.468915 6.753570 6.299206 7.052295 38 H 10.000317 8.254371 8.482531 8.257729 8.857435 39 H 8.558305 7.242861 6.880263 7.044924 7.164088 40 H 6.801299 5.117921 4.578766 4.582143 4.735606 41 H 3.866228 3.802878 2.723067 3.875150 3.838119 42 H 5.317320 6.094079 5.431388 6.189476 6.109228 43 H 4.861312 5.049463 4.694528 5.099566 5.379331 44 H 2.727157 1.090495 2.193534 2.810510 4.225313 45 H 3.309753 1.091109 2.181672 2.753608 4.188534 46 H 5.989648 4.211117 2.772594 2.166578 1.092407 47 H 6.772781 4.711350 3.507551 2.172200 1.092936 48 H 5.768927 4.233532 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716914 3.032127 2.500736 3.716767 1.403224 22 C 5.971891 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942896 3.760036 2.451131 2.424764 25 C 4.148632 3.760449 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201495 6.704822 27 C 4.868683 7.214053 6.515481 10.418054 7.307862 28 C 6.128997 8.515351 7.874787 11.750001 8.692424 29 C 6.577151 8.977098 8.523773 12.808451 9.494578 30 C 5.864867 8.202110 7.933818 12.641160 9.044729 31 C 4.514114 6.830389 6.574635 11.406108 7.713062 32 H 6.760683 7.930245 7.035218 8.807464 7.110776 33 H 5.676589 7.563478 7.156862 11.195683 8.010056 34 H 2.411573 4.130463 3.107316 7.020440 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942313 37 H 4.824472 2.746863 2.727993 4.584371 2.163250 38 H 6.862316 5.077540 4.648186 2.673236 3.408985 39 H 6.175242 5.882383 4.631241 2.673440 3.409785 40 H 3.767089 4.026927 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235672 9.645632 6.838940 42 H 7.644929 10.048612 9.603721 13.823509 10.567167 43 H 6.510230 8.766093 8.639192 13.541787 9.826111 44 H 3.358538 5.079299 4.952741 9.799782 6.063227 45 H 2.559667 3.873053 3.486730 8.044832 4.416086 46 H 2.756277 4.797541 4.168463 8.517325 5.049756 47 H 2.702843 4.532564 4.420773 9.432605 5.596546 48 H 3.435154 5.726781 5.396694 10.188778 6.502492 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967757 8.999352 8.948746 7.848951 6.649163 27 C 8.626414 9.519902 9.267742 8.056527 6.988395 28 C 10.012710 10.904176 10.626538 9.394504 8.353498 29 C 10.779936 11.772545 11.621583 10.443296 9.318882 30 C 10.267467 11.363469 11.376515 10.290892 9.073312 31 C 8.911969 10.034648 10.110561 9.076334 7.823788 32 H 7.870867 8.303512 8.027297 7.276904 6.788518 33 H 9.013809 9.972193 10.032683 9.142578 8.093480 34 H 5.029113 5.919984 5.767524 4.660868 3.470311 35 H 6.798028 8.064151 8.383623 7.524476 6.151317 36 H 2.940064 4.261569 5.278893 5.290528 4.290616 37 H 1.085424 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173517 8.950667 8.566807 7.304546 6.340152 42 H 11.858485 12.838621 12.658134 11.460023 10.359178 43 H 11.003509 12.152395 12.248222 11.207621 9.956461 44 H 7.008766 8.164224 8.485008 7.726921 6.498096 45 H 5.334783 6.432242 6.740325 6.042853 4.862301 46 H 6.414288 7.393184 7.255115 6.088663 4.861366 47 H 6.810865 7.960169 8.092007 7.109730 5.797919 48 H 7.817831 8.910149 8.888494 7.764000 6.487886 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505319 5.409710 6.183888 6.968709 7.043653 33 H 3.030659 3.512070 3.879358 3.860341 3.416330 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762007 4.048220 5.009260 5.062525 4.102167 36 H 7.271774 8.289729 9.586771 10.019101 9.199821 37 H 8.272267 9.072991 10.446409 11.099583 10.462151 38 H 9.974971 10.538950 11.924227 12.763894 12.310528 39 H 8.074742 8.095898 9.377897 10.519140 10.509578 40 H 5.839960 6.066706 7.409621 8.421515 8.264751 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740052 3.978428 4.908927 4.961398 4.031806 45 H 3.453183 4.464927 5.683819 6.108720 5.414065 46 H 3.329986 3.685398 4.785851 5.490956 5.257438 47 H 4.009112 4.748891 5.679453 6.002244 5.433258 48 H 2.665061 3.207687 3.966853 4.283288 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361001 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989125 4.939231 0.000000 35 H 2.822374 7.099864 4.712155 3.477652 0.000000 36 H 7.829594 8.735619 8.487383 5.170398 5.219459 37 H 9.082725 8.330949 9.187304 5.557952 6.815585 38 H 10.966897 9.052512 10.808164 6.942225 8.936791 39 H 9.373921 7.330100 9.424442 4.961404 8.060588 40 H 7.073563 6.440803 7.518544 2.702747 5.604249 41 H 3.371261 5.056075 4.098348 3.176404 4.531535 42 H 3.392062 7.725363 4.622342 6.934255 6.071686 43 H 2.137792 7.847879 3.938388 6.552723 4.573020 44 H 2.798014 5.163448 2.683092 3.642087 2.564055 45 H 4.096692 4.614386 3.792527 2.553047 3.056115 46 H 4.259934 7.311401 6.160074 2.614717 3.063811 47 H 4.433113 8.530625 6.745530 3.861261 2.517165 48 H 3.079325 7.764582 5.621797 3.716569 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324845 0.000000 38 H 4.726921 2.462430 0.000000 39 H 6.304290 4.964000 4.308053 0.000000 40 H 4.757453 4.302352 4.962821 2.477660 0.000000 41 H 8.185043 8.731390 9.990724 7.242120 5.376625 42 H 11.087236 12.184104 13.834461 11.493614 9.442176 43 H 9.715361 11.115015 13.068767 11.478058 9.187948 44 H 5.965132 7.011286 8.965120 8.253664 6.074907 45 H 4.771746 5.428787 7.244238 6.627709 4.575785 46 H 5.813794 6.860503 8.424264 6.308065 3.967225 47 H 5.432615 7.011648 8.900191 7.514952 5.116651 48 H 6.732037 8.111480 9.907128 8.017530 5.634203 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958046 4.510629 0.000000 45 H 4.539421 7.164355 6.068055 1.773115 0.000000 46 H 3.523767 6.454824 6.092445 4.758596 4.400916 47 H 4.916920 6.925442 6.014078 4.910573 4.845286 48 H 3.563209 5.188126 4.585723 4.419877 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431359687 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887273446 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000006 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 1358 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1277 220. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 A.U. after 3 cycles NFock= 3 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 -0.000000302 -0.000002995 -0.000001861 2 9 -0.000000562 -0.000001605 -0.000000987 3 9 0.000002111 0.000002583 0.000001288 4 8 0.000000613 0.000000845 0.000000377 5 7 -0.000002021 0.000000585 0.000000854 6 7 -0.000002365 0.000001512 0.000001180 7 7 -0.000002704 0.000002213 0.000001799 8 7 0.000000384 -0.000000920 -0.000000608 9 7 0.000000173 0.000002037 0.000001300 10 6 -0.000002728 0.000002287 0.000001976 11 6 -0.000002518 0.000001044 0.000001186 12 6 -0.000001338 -0.000000321 0.000000012 13 6 0.000000087 -0.000000160 -0.000000130 14 6 0.000000746 -0.000001284 -0.000000989 15 6 0.000002278 -0.000001195 -0.000001124 16 6 0.000000449 -0.000001691 -0.000001034 17 6 -0.000000333 -0.000002564 -0.000001560 18 6 0.000000074 -0.000001320 -0.000000940 19 6 0.000000040 0.000001522 0.000000827 20 6 0.000000030 -0.000000629 -0.000000443 21 6 -0.000000694 -0.000001031 -0.000000524 22 6 -0.000000633 -0.000000351 -0.000000098 23 6 0.000000163 0.000000720 0.000000495 24 6 0.000000809 0.000001138 0.000000632 25 6 0.000000780 0.000000451 0.000000140 26 6 0.000000538 0.000000139 0.000000030 27 6 0.000001158 0.000001215 0.000000599 28 6 0.000001447 0.000001562 0.000000709 29 6 0.000001107 0.000000799 0.000000344 30 6 0.000000435 -0.000000271 -0.000000228 31 6 0.000000186 -0.000000548 -0.000000452 32 1 -0.000002992 0.000003078 0.000002443 33 1 -0.000002322 0.000000690 0.000000786 34 1 0.000000577 0.000000445 0.000000192 35 1 0.000000344 -0.000002025 -0.000001317 36 1 -0.000000705 -0.000003115 -0.000001866 37 1 -0.000001293 -0.000001854 -0.000000950 38 1 -0.000001227 -0.000000623 -0.000000191 39 1 0.000001392 0.000001993 0.000001017 40 1 0.000001346 0.000000739 0.000000253 41 1 0.000001462 0.000001812 0.000000919 42 1 0.000001355 0.000001080 0.000000464 43 1 0.000000145 -0.000000874 -0.000000572 44 1 -0.000001844 -0.000001076 -0.000000316 45 1 -0.000001705 -0.000000622 -0.000000135 46 1 0.000002722 -0.000000454 -0.000000740 47 1 0.000002735 -0.000001961 -0.000001697 48 1 0.000002598 -0.000000998 -0.000001062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003115 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 0.000000172 RMS 0.000000035 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= 8.19D-12 DEPred=-3.98D-12 R=-2.06D+00 Trust test=-2.06D+00 RLast= 3.71D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-1.80283739D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278079D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 0.00000 0.00000 0.00000 0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 0.00000 0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 -0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 -0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 -0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 -0.00000 -0.00000 2.01060 A10 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89459 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 -0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 -0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 -0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93202 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05397 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09594 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00000 -0.00000 2.59040 D16 0.54157 -0.00000 0.00000 -0.00000 -0.00000 0.54157 D17 1.48100 0.00000 0.00000 -0.00000 -0.00000 1.48099 D18 -0.65841 0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70724 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13458 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94594 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 -0.00000 -0.00000 3.06660 D34 -1.09437 -0.00000 0.00000 -0.00000 -0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 -0.00000 -0.00000 -1.11841 D37 1.00379 0.00000 0.00000 -0.00000 -0.00000 1.00379 D38 3.11689 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14163 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00607 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98309 D59 3.07741 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00000 0.00000 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00000 0.00000 1.32951 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86784 0.00000 0.00000 0.00000 0.00000 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 -0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00002 0.00002 2.85479 D74 -0.28467 0.00000 0.00000 0.00002 0.00002 -0.28466 D75 -0.29985 0.00000 0.00000 0.00002 0.00002 -0.29983 D76 2.84389 0.00000 0.00000 0.00002 0.00002 2.84391 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.204171D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995286 7.984990 6.707000 2 9 0 -2.013256 10.796959 2.824107 3 9 0 2.465001 9.474906 0.055337 4 8 0 1.049348 8.394185 4.508634 5 7 0 1.082632 11.161256 5.094714 6 7 0 2.109830 10.877146 5.921980 7 7 0 2.698300 12.493213 4.451689 8 7 0 -0.529510 7.361455 6.476907 9 7 0 3.814724 4.262543 11.911971 10 6 0 3.050886 11.702716 5.498306 11 6 0 1.451412 12.117201 4.223884 12 6 0 -0.144336 10.404385 5.144986 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387561 8.322386 4.373127 15 6 0 -1.376798 7.100108 3.447923 16 6 0 -1.519751 7.874608 5.800607 17 6 0 -2.201348 7.297033 8.062448 18 6 0 -0.888214 7.035640 7.764944 19 6 0 3.015740 4.734968 11.210634 20 6 0 0.111599 6.450097 8.664308 21 6 0 -0.089922 6.416675 10.052584 22 6 0 0.857132 5.851878 10.892020 23 6 0 2.034205 5.314806 10.349166 24 6 0 2.251429 5.349830 8.964345 25 6 0 1.294781 5.913944 8.134134 26 6 0 0.063572 9.644276 2.769432 27 6 0 1.204418 9.322825 2.034224 28 6 0 1.351655 9.799482 0.739530 29 6 0 0.395580 10.598719 0.128777 30 6 0 -0.747997 10.925733 0.851695 31 6 0 -0.893005 10.448036 2.145214 32 1 0 4.024831 11.739394 5.967471 33 1 0 0.788544 12.504019 3.463086 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957268 4.125859 36 1 0 -2.739493 7.104873 8.980148 37 1 0 -0.985605 6.851354 10.484963 38 1 0 0.697367 5.831379 11.965102 39 1 0 3.163188 4.933172 8.548632 40 1 0 1.454075 5.936146 7.061429 41 1 0 1.973102 8.705230 2.482054 42 1 0 0.544972 10.954413 -0.884950 43 1 0 -1.528244 11.547350 0.425291 44 1 0 -0.975342 11.056836 4.874954 45 1 0 -0.275452 10.079372 6.178278 46 1 0 -0.498782 6.482917 3.651681 47 1 0 -2.274108 6.495438 3.601928 48 1 0 -1.346564 7.413058 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893711 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621614 4.241520 4.796236 0.000000 5 N 5.414568 3.856539 5.490905 2.828653 0.000000 6 N 5.919715 5.157817 6.042344 3.047501 1.349156 7 N 7.604434 5.265459 5.337838 4.418632 2.190427 8 N 2.553779 5.229448 7.393938 2.726430 4.352924 9 N 9.344761 12.619556 13.021914 8.917801 10.076287 10 C 7.199904 5.798040 5.910357 3.991488 2.080886 11 C 6.558517 3.963122 5.038439 3.755474 1.344683 12 C 4.052317 3.005570 5.794576 2.422959 1.442509 13 C 4.016608 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744876 3.802753 5.648781 2.947190 5.025300 16 C 1.735205 4.200384 7.172679 2.922230 4.251204 17 C 1.714895 6.302783 9.520072 4.939673 5.875730 18 C 2.541705 6.310714 8.753977 4.025339 5.294816 19 C 8.183996 11.505319 12.133053 7.885010 9.079569 20 C 3.979910 7.584073 9.423500 4.682786 5.989986 21 C 4.700392 8.668159 10.762219 5.995321 6.961783 22 C 6.075004 9.888587 11.538859 6.873710 7.864421 23 C 6.759514 10.151967 11.111027 6.675652 7.918064 24 C 6.290285 9.249933 9.819994 5.528694 7.079040 25 C 4.972989 7.936204 8.905999 4.399555 6.067732 26 C 5.254929 2.375896 3.627928 2.357817 2.957473 27 C 6.423562 3.626350 2.351210 2.647475 3.572290 28 C 7.602563 4.082040 1.346480 4.033905 4.571042 29 C 7.848731 3.620304 2.356024 4.946770 5.044702 30 C 6.926966 2.346885 3.614200 4.797122 4.627081 31 C 5.594290 1.355584 4.073177 3.684670 3.620963 32 H 7.995279 6.872220 6.520300 4.708729 3.122896 33 H 6.727701 3.342519 4.857859 4.248756 2.133473 34 H 4.076002 4.769019 5.747059 0.978935 3.238995 35 H 2.859139 2.265272 6.244622 3.361279 4.105008 36 H 2.450967 7.214967 10.599814 6.001007 6.794077 37 H 4.426845 8.678282 11.294548 6.499068 7.204697 38 H 6.776530 10.749989 12.579441 7.892452 8.703922 39 H 7.115616 9.692768 9.656649 5.724379 7.419387 40 H 4.911231 7.321529 7.913920 3.566865 5.595330 41 H 6.561539 4.514795 2.592937 2.248799 3.694725 42 H 8.887553 4.508484 2.599922 5.991653 6.007349 43 H 7.369022 2.559813 4.514188 5.767159 5.363698 44 H 4.107652 2.313174 6.129207 3.365007 2.072307 45 H 3.473251 3.845173 6.735420 2.717106 2.046700 46 H 4.221816 4.646447 5.538022 2.604615 5.144908 47 H 3.518569 4.379056 6.626816 3.933538 5.938516 48 H 4.646174 3.474806 4.927619 3.338426 5.215940 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431042 6.391807 0.000000 9 N 9.085132 11.164504 7.616794 0.000000 10 C 1.321610 1.358164 5.711693 9.852650 0.000000 11 C 2.203357 1.322124 5.622925 11.242223 2.086688 12 C 2.430738 3.595059 3.343919 9.959341 3.466979 13 C 3.268104 4.342750 2.936113 9.932266 4.233654 14 C 4.599727 5.839197 2.466887 10.018995 5.691438 15 C 5.704695 6.833707 3.156095 10.326847 6.707641 16 C 4.712093 6.398675 1.304333 8.879888 5.969633 17 C 5.998755 8.002776 2.305024 7.760159 7.319209 18 C 5.209794 7.322967 1.376178 6.856057 6.514273 19 C 8.155789 10.294391 6.471121 1.163372 9.010074 20 C 5.577818 7.807461 2.454857 5.389419 6.800955 21 C 6.465029 8.721727 3.724421 4.831549 7.651689 22 C 7.178013 9.432661 4.867733 3.509079 8.254515 23 C 7.109523 9.314010 5.075017 2.592271 8.085163 24 C 6.310884 8.461187 4.238821 3.509214 7.280914 25 C 5.494661 7.669228 2.858274 4.832110 6.598589 26 C 3.955464 4.229447 4.394130 11.252564 4.539600 27 C 4.283729 4.257602 5.156638 11.401318 4.590554 28 C 5.347333 4.780142 6.511547 12.710147 5.399596 29 C 6.047923 5.251589 7.185710 13.808741 6.091084 30 C 5.820423 5.224358 6.662943 13.694752 6.051959 31 C 4.844080 4.732868 5.331292 12.482491 5.326511 32 H 2.100660 2.150703 6.337815 9.554294 1.081679 33 H 3.230893 2.150493 6.104616 12.184554 3.146808 34 H 3.245664 4.995453 1.870688 8.083820 4.361170 35 H 5.084543 6.084251 3.317759 10.924785 6.118691 36 H 6.862825 8.894422 3.349041 7.722188 8.172629 37 H 6.827118 9.044454 4.066048 5.637504 8.043366 38 H 7.998384 10.238904 5.828092 3.490270 9.046055 39 H 6.583289 8.611346 4.881047 3.490887 7.425889 40 H 5.112909 7.166169 2.511530 5.648129 6.184375 41 H 4.070504 4.330610 4.901800 10.585480 4.386834 42 H 6.984916 5.956882 8.262009 14.806539 6.898226 43 H 6.625583 5.913562 7.425715 14.613676 6.835792 44 H 3.262949 3.967112 4.052266 10.891591 4.125074 45 H 2.528182 4.201303 2.746050 9.134564 3.763261 46 H 5.591812 6.854561 2.958830 9.579603 6.576965 47 H 6.618226 7.837107 3.472623 10.541181 7.685542 48 H 6.028581 6.809860 4.157304 11.270449 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325130 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811377 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953197 2.505704 1.501892 2.481009 17 C 7.163187 4.732707 4.781185 3.914677 4.691748 18 C 6.620817 4.331972 4.226438 3.661897 4.345059 19 C 10.283928 8.883719 8.850378 8.888765 9.227565 20 C 7.323151 5.299767 5.225424 4.916013 5.463379 21 C 8.297316 6.323710 6.461978 6.129587 6.763481 22 C 9.169050 7.399774 7.522654 7.323799 7.871664 23 C 9.172312 7.598246 7.554881 7.514457 7.902492 24 C 8.301163 6.773162 6.532752 6.569446 6.830696 25 C 7.334507 5.583021 5.284149 5.209677 5.523123 26 C 3.186987 2.502848 1.520204 2.534761 3.001301 27 C 3.558673 3.558898 2.529422 3.631763 3.688048 28 C 4.185987 4.691688 3.804271 4.784155 4.697496 29 C 4.493380 5.048924 4.347065 5.135737 5.137931 30 C 4.198649 4.366756 3.844404 4.425713 4.665961 31 C 3.550108 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596352 7.553058 33 H 1.080664 2.847370 3.527434 4.801006 5.821614 34 H 4.367839 2.664206 1.921353 2.471337 3.047986 35 H 4.861885 2.744815 2.170122 1.093028 2.158158 36 H 8.081409 5.685955 5.839994 4.953252 5.697584 37 H 8.536353 6.468935 6.753583 6.299211 7.052293 38 H 10.000331 8.254383 8.482540 8.257732 8.857436 39 H 8.558265 7.242837 6.880251 7.044922 7.164098 40 H 6.801259 5.117894 4.578750 4.582141 4.735618 41 H 3.866222 3.802878 2.723067 3.875149 3.838118 42 H 5.317320 6.094080 5.431388 6.189477 6.109227 43 H 4.861315 5.049465 4.694528 5.099568 5.379331 44 H 2.727160 1.090495 2.193534 2.810511 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188533 46 H 5.989643 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768925 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410129 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942898 3.760036 2.451131 2.424764 25 C 4.148632 3.760451 2.481929 3.717060 1.403020 26 C 3.850539 6.217349 5.715419 10.201494 6.704823 27 C 4.868683 7.214054 6.515481 10.418053 7.307862 28 C 6.128997 8.515351 7.874787 11.750000 8.692423 29 C 6.577152 8.977100 8.523774 12.808450 9.494578 30 C 5.864869 8.202112 7.933820 12.641159 9.044730 31 C 4.514116 6.830392 6.574637 11.406107 7.713063 32 H 6.760681 7.930246 7.035213 8.807441 7.110766 33 H 5.676590 7.563484 7.156862 11.195671 8.010053 34 H 2.411574 4.130465 3.107318 7.020440 3.705660 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491381 1.081063 2.215569 6.611673 2.942314 37 H 4.824475 2.746860 2.727994 4.584370 2.163250 38 H 6.862318 5.077538 4.648186 2.673236 3.408985 39 H 6.175241 5.882385 4.631241 2.673440 3.409786 40 H 3.767088 4.026930 2.681443 4.593204 2.153046 41 H 4.889044 7.109842 6.235671 9.645631 6.838939 42 H 7.644930 10.048614 9.603722 13.823507 10.567167 43 H 6.510232 8.766096 8.639194 13.541786 9.826112 44 H 3.358540 5.079304 4.952742 9.799775 6.063225 45 H 2.559667 3.873058 3.486730 8.044825 4.416083 46 H 2.756278 4.797540 4.168465 8.517333 5.049760 47 H 2.702842 4.532559 4.420772 9.432611 5.596548 48 H 3.435153 5.726779 5.396695 10.188785 6.502495 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411221 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386596 0.000000 26 C 7.967764 8.999358 8.948746 7.848944 6.649156 27 C 8.626420 9.519907 9.267741 8.056519 6.988386 28 C 10.012717 10.904181 10.626537 9.394497 8.353490 29 C 10.779942 11.772550 11.621582 10.443289 9.318875 30 C 10.267474 11.363475 11.376515 10.290886 9.073306 31 C 8.911976 10.034653 10.110561 9.076328 7.823782 32 H 7.870876 8.303515 8.027277 7.276863 6.788481 33 H 9.013820 9.972198 10.032674 9.142554 8.093458 34 H 5.029120 5.919990 5.767524 4.660861 3.470303 35 H 6.798029 8.064152 8.383623 7.524474 6.151315 36 H 2.940061 4.261567 5.278895 5.290532 4.290620 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878837 3.413705 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173523 8.950672 8.566806 7.304538 6.340142 42 H 11.858491 12.838627 12.658133 11.460016 10.359171 43 H 11.003516 12.152400 12.248222 11.207615 9.956455 44 H 7.008774 8.164229 8.485003 7.726907 6.498081 45 H 5.334793 6.432247 6.740319 6.042835 4.862283 46 H 6.414290 7.393188 7.255123 6.088674 4.861377 47 H 6.810861 7.960167 8.092012 7.109741 5.797930 48 H 7.817833 8.910152 8.888500 7.764009 6.487893 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505319 5.409710 6.183890 6.968712 7.043656 33 H 3.030655 3.512064 3.879352 3.860338 3.416330 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062527 4.102169 36 H 7.271776 8.289729 9.586771 10.019103 9.199824 37 H 8.272280 9.073003 10.446421 11.099596 10.462164 38 H 9.974980 10.538959 11.924236 12.763903 12.310538 39 H 8.074730 8.095884 9.377883 10.519127 10.509566 40 H 5.839946 6.066690 7.409606 8.421501 8.264738 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978429 4.908929 4.961401 4.031809 45 H 3.453184 4.464927 5.683819 6.108721 5.414066 46 H 3.329984 3.685395 4.785848 5.490953 5.257436 47 H 4.009112 4.748891 5.679453 6.002244 5.433259 48 H 2.665062 3.207687 3.966853 4.283288 3.885556 31 32 33 34 35 31 C 0.000000 32 H 6.361003 0.000000 33 H 2.965040 4.162949 0.000000 34 H 4.428195 4.989116 4.939225 0.000000 35 H 2.822376 7.099864 4.712157 3.477652 0.000000 36 H 7.829597 8.735622 8.487390 5.170400 5.219458 37 H 9.082738 8.330976 9.187328 5.557964 6.815588 38 H 10.966906 9.052527 10.808178 6.942233 8.936793 39 H 9.373910 7.330040 9.424406 4.961392 8.060585 40 H 7.073551 6.440747 7.518508 2.702728 5.604246 41 H 3.371261 5.056073 4.098341 3.176402 4.531535 42 H 3.392062 7.725367 4.622340 6.934254 6.071688 43 H 2.137792 7.847884 3.938391 6.552724 4.573022 44 H 2.798017 5.163449 2.683096 3.642086 2.564057 45 H 4.096693 4.614385 3.792528 2.553044 3.056115 46 H 4.259933 7.311396 6.160069 2.614720 3.063811 47 H 4.433114 8.530622 6.745529 3.861263 2.517166 48 H 3.079325 7.764581 5.621795 3.716572 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324836 0.000000 38 H 4.726917 2.462429 0.000000 39 H 6.304295 4.963999 4.308053 0.000000 40 H 4.757459 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731401 9.990732 7.242106 5.376607 42 H 11.087237 12.184117 13.834470 11.493601 9.442162 43 H 9.715364 11.115028 13.068777 11.478046 9.187936 44 H 5.965137 7.011305 8.965130 8.253642 6.074884 45 H 4.771751 5.428808 7.244250 6.627684 4.575756 46 H 5.813792 6.860503 8.424266 6.308079 3.967240 47 H 5.432609 7.011639 8.900186 7.514968 5.116670 48 H 6.732034 8.111480 9.907130 8.017540 5.634213 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466469 5.958048 4.510633 0.000000 45 H 4.539420 7.164356 6.068057 1.773115 0.000000 46 H 3.523764 6.454821 6.092443 4.758597 4.400916 47 H 4.916919 6.925442 6.014079 4.910574 4.845285 48 H 3.563210 5.188125 4.585722 4.419878 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737406 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432567653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888481418 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000006 -0.000005 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2384. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3037 2934. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2384. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3124 1511. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000127 -0.000003048 -0.000001895 2 9 -0.000000500 -0.000001644 -0.000000890 3 9 0.000002088 0.000002597 0.000001296 4 8 0.000000618 0.000000653 0.000000338 5 7 -0.000002040 0.000000694 0.000000758 6 7 -0.000002224 0.000001417 0.000001339 7 7 -0.000002908 0.000002113 0.000001923 8 7 0.000000495 -0.000000852 -0.000000631 9 7 0.000000112 0.000002072 0.000001236 10 6 -0.000002726 0.000002358 0.000001845 11 6 -0.000002316 0.000001222 0.000001066 12 6 -0.000001510 -0.000000387 0.000000028 13 6 0.000000200 -0.000000202 -0.000000129 14 6 0.000000750 -0.000001357 -0.000000933 15 6 0.000002330 -0.000001144 -0.000001127 16 6 0.000000311 -0.000001558 -0.000001151 17 6 -0.000000417 -0.000002500 -0.000001504 18 6 -0.000000016 -0.000001402 -0.000000873 19 6 0.000000265 0.000001383 0.000001040 20 6 0.000000053 -0.000000679 -0.000000353 21 6 -0.000000699 -0.000000979 -0.000000540 22 6 -0.000000700 -0.000000297 -0.000000085 23 6 0.000000022 0.000000790 0.000000420 24 6 0.000000825 0.000001136 0.000000499 25 6 0.000000781 0.000000421 0.000000133 26 6 0.000000435 0.000000175 0.000000024 27 6 0.000001188 0.000001249 0.000000554 28 6 0.000001503 0.000001512 0.000000734 29 6 0.000001094 0.000000826 0.000000330 30 6 0.000000454 -0.000000264 -0.000000273 31 6 0.000000155 -0.000000611 -0.000000354 32 1 -0.000003048 0.000003076 0.000002455 33 1 -0.000002326 0.000000653 0.000000814 34 1 0.000000534 0.000000459 0.000000210 35 1 0.000000354 -0.000001995 -0.000001344 36 1 -0.000000667 -0.000003134 -0.000001862 37 1 -0.000001276 -0.000001820 -0.000000957 38 1 -0.000001206 -0.000000604 -0.000000171 39 1 0.000001398 0.000001943 0.000001017 40 1 0.000001330 0.000000714 0.000000223 41 1 0.000001451 0.000001827 0.000000907 42 1 0.000001355 0.000001083 0.000000457 43 1 0.000000139 -0.000000873 -0.000000579 44 1 -0.000001848 -0.000000994 -0.000000392 45 1 -0.000001734 -0.000000611 -0.000000085 46 1 0.000002714 -0.000000456 -0.000000742 47 1 0.000002732 -0.000001961 -0.000001701 48 1 0.000002602 -0.000000999 -0.000001072 ------------------------------------------------------------------- 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 0.000000167 RMS 0.000000039 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= -1.05D-11 DEPred=-4.20D-12 R= 2.49D+00 Trust test= 2.49D+00 RLast= 3.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-2.99204913D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278073D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001983 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 -0.00000 -0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 -0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89695 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 0.00000 0.00000 0.00000 0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 -0.00000 -0.00000 2.65132 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 -0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R39 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 0.00000 0.00000 2.12148 A11 2.15107 -0.00000 0.00000 -0.00000 -0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A56 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 -0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93202 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09594 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59041 D16 0.54157 0.00000 0.00000 0.00000 0.00000 0.54158 D17 1.48099 0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94594 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06660 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11688 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00608 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98309 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07742 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32951 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00001 -0.00001 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 -0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85479 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28468 D75 -0.29983 -0.00000 0.00000 -0.00003 -0.00003 -0.29985 D76 2.84391 -0.00000 0.00000 -0.00003 -0.00003 2.84388 D77 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D117 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.869604D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995281 7.984997 6.707001 2 9 0 -2.013257 10.796950 2.824105 3 9 0 2.465010 9.474915 0.055342 4 8 0 1.049351 8.394187 4.508637 5 7 0 1.082624 11.161262 5.094713 6 7 0 2.109823 10.877156 5.921979 7 7 0 2.698283 12.493233 4.451693 8 7 0 -0.529508 7.361452 6.476906 9 7 0 3.814719 4.262524 11.911965 10 6 0 3.050874 11.702734 5.498308 11 6 0 1.451397 12.117213 4.223887 12 6 0 -0.144341 10.404385 5.144985 13 6 0 -0.083827 9.167761 4.205479 14 6 0 -1.387558 8.322382 4.373125 15 6 0 -1.376788 7.100103 3.447924 16 6 0 -1.519748 7.874607 5.800606 17 6 0 -2.201343 7.297041 8.062451 18 6 0 -0.888211 7.035642 7.764945 19 6 0 3.015736 4.734952 11.210630 20 6 0 0.111600 6.450095 8.664308 21 6 0 -0.089905 6.416704 10.052586 22 6 0 0.857147 5.851902 10.892021 23 6 0 2.034202 5.314796 10.349163 24 6 0 2.251411 5.349790 8.964338 25 6 0 1.294765 5.913908 8.134128 26 6 0 0.063576 9.644275 2.769433 27 6 0 1.204425 9.322829 2.034227 28 6 0 1.351662 9.799486 0.739534 29 6 0 0.395585 10.598720 0.128778 30 6 0 -0.747996 10.925729 0.851695 31 6 0 -0.893003 10.448032 2.145213 32 1 0 4.024818 11.739419 5.967474 33 1 0 0.788527 12.504028 3.463090 34 1 0 0.848974 7.941035 5.352921 35 1 0 -2.242248 8.957261 4.125854 36 1 0 -2.739487 7.104884 8.980152 37 1 0 -0.985574 6.851411 10.484968 38 1 0 0.697395 5.831427 11.965106 39 1 0 3.163156 4.933104 8.548622 40 1 0 1.454046 5.936088 7.061422 41 1 0 1.973110 8.705237 2.482058 42 1 0 0.544977 10.954414 -0.884948 43 1 0 -1.528244 11.547343 0.425289 44 1 0 -0.975348 11.056833 4.874949 45 1 0 -0.275458 10.079374 6.178278 46 1 0 -0.498772 6.482913 3.651685 47 1 0 -2.274098 6.495431 3.601926 48 1 0 -1.346551 7.413051 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893704 0.000000 3 F 8.733796 5.428508 0.000000 4 O 4.621611 4.241520 4.796238 0.000000 5 N 5.414559 3.856536 5.490903 2.828657 0.000000 6 N 5.919707 5.157814 6.042339 3.047503 1.349156 7 N 7.604424 5.265456 5.337843 4.418642 2.190427 8 N 2.553779 5.229447 7.393939 2.726430 4.352928 9 N 9.344760 12.619558 13.021914 8.917800 10.076302 10 C 7.199896 5.798037 5.910355 3.991495 2.080886 11 C 6.558507 3.963119 5.038443 3.755482 1.344683 12 C 4.052307 3.005568 5.794574 2.422961 1.442510 13 C 4.016604 2.878394 4.880015 1.405139 2.474953 14 C 2.854046 2.985708 5.900327 2.441730 3.831674 15 C 3.744882 3.802752 5.648784 2.947188 5.025300 16 C 1.735204 4.200381 7.172680 2.922229 4.251204 17 C 1.714895 6.302778 9.520072 4.939670 5.875723 18 C 2.541705 6.310711 8.753977 4.025336 5.294816 19 C 8.183995 11.505320 12.133053 7.885009 9.079582 20 C 3.979910 7.584071 9.423500 4.682784 5.989991 21 C 4.700392 8.668148 10.762209 5.995308 6.961765 22 C 6.075005 9.888579 11.538850 6.873700 7.864409 23 C 6.759512 10.151967 11.111027 6.675651 7.918075 24 C 6.290283 9.249941 9.820005 5.528705 7.079073 25 C 4.972986 7.936212 8.906011 4.399568 6.067765 26 C 5.254926 2.375896 3.627928 2.357818 2.957472 27 C 6.423561 3.626350 2.351210 2.647476 3.572289 28 C 7.602562 4.082040 1.346480 4.033906 4.571039 29 C 7.848728 3.620304 2.356024 4.946770 5.044699 30 C 6.926962 2.346885 3.614200 4.797123 4.627078 31 C 5.594285 1.355584 4.073177 3.684670 3.620961 32 H 7.995272 6.872217 6.520297 4.708735 3.122896 33 H 6.727689 3.342516 4.857867 4.248764 2.133473 34 H 4.075998 4.769018 5.747060 0.978935 3.239001 35 H 2.859139 2.265269 6.244622 3.361279 4.105007 36 H 2.450968 7.214962 10.599814 6.001003 6.794069 37 H 4.426846 8.678262 11.294529 6.499047 7.204659 38 H 6.776532 10.749975 12.579425 7.892436 8.703898 39 H 7.115614 9.692783 9.656669 5.724399 7.419437 40 H 4.911227 7.321545 7.913943 3.566894 5.595385 41 H 6.561539 4.514795 2.592937 2.248800 3.694724 42 H 8.887551 4.508484 2.599922 5.991654 6.007346 43 H 7.369018 2.559814 4.514188 5.767159 5.363694 44 H 4.107642 2.313170 6.129203 3.365008 2.072306 45 H 3.473240 3.845170 6.735419 2.717108 2.046701 46 H 4.221820 4.646447 5.538029 2.604615 5.144909 47 H 3.518580 4.379053 6.626819 3.933537 5.938517 48 H 4.646180 3.474806 4.927620 3.338423 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431048 6.391814 0.000000 9 N 9.085151 11.164527 7.616793 0.000000 10 C 1.321610 1.358164 5.711700 9.852674 0.000000 11 C 2.203357 1.322123 5.622930 11.242241 2.086688 12 C 2.430738 3.595059 3.343921 9.959349 3.466979 13 C 3.268104 4.342754 2.936114 9.932268 4.233656 14 C 4.599727 5.839200 2.466886 10.018994 5.691440 15 C 5.704695 6.833711 3.156092 10.326838 6.707644 16 C 4.712094 6.398676 1.304333 8.879887 5.969634 17 C 5.998750 8.002769 2.305024 7.760158 7.319204 18 C 5.209795 7.322969 1.376178 6.856057 6.514275 19 C 8.155806 10.294412 6.471120 1.163372 9.010096 20 C 5.577825 7.807468 2.454856 5.389419 6.800963 21 C 6.465010 8.721708 3.724418 4.831549 7.651670 22 C 7.178001 9.432649 4.867730 3.509080 8.254503 23 C 7.109538 9.314027 5.075016 2.592271 8.085182 24 C 6.310925 8.461231 4.238823 3.509214 7.280962 25 C 5.494702 7.669270 2.858276 4.832110 6.598634 26 C 3.955461 4.229449 4.394130 11.252565 4.539600 27 C 4.283725 4.257607 5.156638 11.401318 4.590554 28 C 5.347328 4.780145 6.511547 12.710147 5.399594 29 C 6.047918 5.251589 7.185709 13.808742 6.091080 30 C 5.820419 5.224356 6.662942 13.694752 6.051955 31 C 4.844077 4.732868 5.331291 12.482492 5.326509 32 H 2.100660 2.150703 6.337823 9.554323 1.081679 33 H 3.230893 2.150493 6.104620 12.184569 3.146808 34 H 3.245670 4.995464 1.870687 8.083820 4.361179 35 H 5.084544 6.084251 3.317759 10.924785 6.118692 36 H 6.862818 8.894413 3.349041 7.722185 8.172621 37 H 6.827077 9.044410 4.066042 5.637505 8.043322 38 H 7.998358 10.238876 5.828088 3.490270 9.046026 39 H 6.583351 8.611415 4.881050 3.490887 7.425962 40 H 5.112976 7.166237 2.511535 5.648130 6.184447 41 H 4.070501 4.330617 4.901801 10.585479 4.386836 42 H 6.984911 5.956881 8.262009 14.806539 6.898222 43 H 6.625578 5.913558 7.425714 14.613678 6.835788 44 H 3.262949 3.967109 4.052268 10.891601 4.125073 45 H 2.528184 4.201303 2.746055 9.134575 3.763262 46 H 5.591813 6.854569 2.958825 9.579591 6.576970 47 H 6.618227 7.837110 3.472621 10.541173 7.685545 48 H 6.028580 6.809863 4.157300 11.270439 6.879825 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325134 1.554211 0.000000 14 C 4.741590 2.544817 1.562845 0.000000 15 C 5.811380 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953195 2.505703 1.501892 2.481009 17 C 7.163180 4.732701 4.781182 3.914677 4.691752 18 C 6.620817 4.331970 4.226436 3.661897 4.345058 19 C 10.283944 8.883727 8.850379 8.888763 9.227557 20 C 7.323156 5.299769 5.225424 4.916013 5.463376 21 C 8.297298 6.323695 6.461967 6.129583 6.763481 22 C 9.169038 7.399764 7.522645 7.323795 7.871662 23 C 9.172325 7.598252 7.554881 7.514455 7.902485 24 C 8.301200 6.773184 6.532762 6.569447 6.830685 25 C 7.334542 5.583045 5.284161 5.209678 5.523112 26 C 3.186990 2.502847 1.520204 2.534761 3.001301 27 C 3.558677 3.558897 2.529422 3.631764 3.688050 28 C 4.185991 4.691687 3.804271 4.784156 4.697498 29 C 4.493381 5.048922 4.347064 5.135737 5.137933 30 C 4.198647 4.366754 3.844404 4.425712 4.665962 31 C 3.550108 3.092092 2.557060 3.118744 3.624877 32 H 3.131345 4.454289 5.157423 6.596355 7.553061 33 H 1.080664 2.847369 3.527438 4.801007 5.821617 34 H 4.367848 2.664209 1.921353 2.471336 3.047983 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081399 5.685947 5.839991 4.953252 5.697589 37 H 8.536313 6.468904 6.753562 6.299204 7.052296 38 H 10.000305 8.254364 8.482526 8.257727 8.857436 39 H 8.558321 7.242872 6.880269 7.044925 7.164084 40 H 6.801317 5.117934 4.578774 4.582144 4.735601 41 H 3.866229 3.802878 2.723067 3.875151 3.838120 42 H 5.317320 6.094078 5.431388 6.189477 6.109229 43 H 4.861312 5.049463 4.694528 5.099566 5.379331 44 H 2.727156 1.090495 2.193534 2.810509 4.225313 45 H 3.309753 1.091109 2.181672 2.753608 4.188534 46 H 5.989650 4.211117 2.772594 2.166578 1.092407 47 H 6.772782 4.711350 3.507551 2.172200 1.092936 48 H 5.768928 4.233531 2.815953 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431892 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610086 5.692690 0.000000 20 C 3.590448 2.535598 1.466745 4.226047 0.000000 21 C 4.716913 3.032128 2.500736 3.716767 1.403224 22 C 5.971890 4.410131 3.771753 2.451243 2.424125 23 C 6.314472 5.205592 4.263800 1.428899 2.797148 24 C 5.532228 4.942895 3.760036 2.451131 2.424764 25 C 4.148633 3.760448 2.481928 3.717060 1.403020 26 C 3.850539 6.217347 5.715418 10.201495 6.704822 27 C 4.868683 7.214053 6.515480 10.418053 7.307861 28 C 6.128997 8.515350 7.874787 11.750000 8.692423 29 C 6.577152 8.977098 8.523772 12.808450 9.494577 30 C 5.864867 8.202109 7.933818 12.641160 9.044729 31 C 4.514114 6.830388 6.574634 11.406108 7.713062 32 H 6.760683 7.930242 7.035217 8.807467 7.110776 33 H 5.676588 7.563475 7.156860 11.195685 8.010056 34 H 2.411572 4.130462 3.107315 7.020439 3.705658 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611671 2.942312 37 H 4.824471 2.746865 2.727993 4.584371 2.163250 38 H 6.862315 5.077541 4.648186 2.673236 3.408985 39 H 6.175243 5.882381 4.631241 2.673440 3.409785 40 H 3.767090 4.026925 2.681442 4.593205 2.153046 41 H 4.889045 7.109842 6.235671 9.645630 6.838939 42 H 7.644929 10.048612 9.603721 13.823508 10.567166 43 H 6.510230 8.766092 8.639192 13.541787 9.826111 44 H 3.358537 5.079298 4.952741 9.799784 6.063228 45 H 2.559666 3.873050 3.486730 8.044835 4.416087 46 H 2.756277 4.797542 4.168462 8.517322 5.049754 47 H 2.702844 4.532566 4.420773 9.432603 5.596546 48 H 3.435154 5.726782 5.396694 10.188776 6.502491 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793627 2.431471 1.402192 0.000000 25 C 2.418801 2.793086 2.410825 1.386596 0.000000 26 C 7.967753 8.999349 8.948746 7.848954 6.649167 27 C 8.626410 9.519898 9.267741 8.056530 6.988398 28 C 10.012706 10.904172 10.626536 9.394507 8.353501 29 C 10.779932 11.772541 11.621582 10.443298 9.318885 30 C 10.267463 11.363466 11.376515 10.290895 9.073315 31 C 8.911965 10.034644 10.110560 9.076337 7.823792 32 H 7.870857 8.303503 8.027299 7.276917 6.788531 33 H 9.013802 9.972186 10.032684 9.142586 8.093488 34 H 5.029108 5.919980 5.767523 4.660870 3.470315 35 H 6.798026 8.064150 8.383623 7.524476 6.151318 36 H 2.940066 4.261570 5.278893 5.290526 4.290614 37 H 1.085425 2.135493 3.390969 3.878821 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878150 39 H 3.878838 3.413706 2.159207 1.085231 2.150504 40 H 3.400271 3.877740 3.395854 2.144908 1.084694 41 H 8.173512 8.950663 8.566805 7.304549 6.340155 42 H 11.858480 12.838617 12.658133 11.460025 10.359181 43 H 11.003505 12.152392 12.248222 11.207623 9.956464 44 H 7.008761 8.164221 8.485010 7.726928 6.498103 45 H 5.334777 6.432238 6.740327 6.042861 4.862310 46 H 6.414288 7.393183 7.255113 6.088658 4.861362 47 H 6.810868 7.960171 8.092006 7.109726 5.797915 48 H 7.817831 8.910148 8.888492 7.763997 6.487883 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505319 5.409710 6.183887 6.968708 7.043652 33 H 3.030661 3.512072 3.879359 3.860342 3.416331 34 H 3.192536 3.612400 4.998988 5.878820 5.632029 35 H 2.762008 4.048221 5.009261 5.062525 4.102167 36 H 7.271774 8.289728 9.586770 10.019101 9.199821 37 H 8.272260 9.072983 10.446401 11.099576 10.462144 38 H 9.974965 10.538944 11.924220 12.763888 12.310523 39 H 8.074748 8.095904 9.377902 10.519145 10.509583 40 H 5.839967 6.066713 7.409628 8.421521 8.264757 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740051 3.978427 4.908926 4.961397 4.031805 45 H 3.453183 4.464927 5.683818 6.108720 5.414064 46 H 3.329986 3.685400 4.785853 5.490957 5.257439 47 H 4.009112 4.748893 5.679454 6.002245 5.433258 48 H 2.665061 3.207688 3.966854 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.361001 0.000000 33 H 2.965041 4.162949 0.000000 34 H 4.428195 4.989126 4.939233 0.000000 35 H 2.822374 7.099865 4.712155 3.477652 0.000000 36 H 7.829593 8.735615 8.487379 5.170397 5.219459 37 H 9.082718 8.330931 9.187289 5.557945 6.815582 38 H 10.966892 9.052497 10.808154 6.942219 8.936790 39 H 9.373927 7.330123 9.424457 4.961410 8.060589 40 H 7.073569 6.440826 7.518560 2.702757 5.604251 41 H 3.371261 5.056074 4.098350 3.176403 4.531536 42 H 3.392062 7.725362 4.622344 6.934255 6.071687 43 H 2.137792 7.847879 3.938390 6.552723 4.573020 44 H 2.798013 5.163448 2.683090 3.642088 2.564055 45 H 4.096692 4.614387 3.792526 2.553048 3.056115 46 H 4.259934 7.311402 6.160076 2.614717 3.063811 47 H 4.433112 8.530626 6.745531 3.861261 2.517165 48 H 3.079325 7.764582 5.621799 3.716568 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324850 0.000000 38 H 4.726923 2.462430 0.000000 39 H 6.304287 4.964000 4.308053 0.000000 40 H 4.757449 4.302352 4.962821 2.477660 0.000000 41 H 8.185042 8.731382 9.990717 7.242126 5.376633 42 H 11.087235 12.184097 13.834455 11.493619 9.442182 43 H 9.715361 11.115008 13.068762 11.478063 9.187953 44 H 5.965130 7.011276 8.965114 8.253674 6.074919 45 H 4.771742 5.428774 7.244231 6.627721 4.575800 46 H 5.813795 6.860504 8.424264 6.308060 3.967218 47 H 5.432618 7.011653 8.900194 7.514945 5.116643 48 H 6.732038 8.111480 9.907128 8.017526 5.634199 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466467 5.958044 4.510628 0.000000 45 H 4.539421 7.164354 6.068055 1.773115 0.000000 46 H 3.523769 6.454826 6.092445 4.758596 4.400916 47 H 4.916922 6.925443 6.014078 4.910572 4.845286 48 H 3.563210 5.188127 4.585723 4.419876 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326838 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8431383470 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7887297221 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= 0.000012 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2254 856. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2768 367. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000294 -0.000002986 -0.000001838 2 9 -0.000000541 -0.000001609 -0.000000997 3 9 0.000002139 0.000002574 0.000001274 4 8 0.000000630 0.000000846 0.000000416 5 7 -0.000002075 0.000000671 0.000000835 6 7 -0.000002293 0.000001441 0.000001261 7 7 -0.000002756 0.000002168 0.000001799 8 7 0.000000385 -0.000000907 -0.000000671 9 7 0.000000173 0.000002036 0.000001302 10 6 -0.000002746 0.000002338 0.000001946 11 6 -0.000002467 0.000001054 0.000001136 12 6 -0.000001342 -0.000000335 -0.000000011 13 6 0.000000031 -0.000000187 -0.000000143 14 6 0.000000782 -0.000001247 -0.000000985 15 6 0.000002257 -0.000001202 -0.000001130 16 6 0.000000435 -0.000001716 -0.000001054 17 6 -0.000000313 -0.000002567 -0.000001594 18 6 0.000000056 -0.000001345 -0.000000820 19 6 0.000000041 0.000001522 0.000000829 20 6 0.000000023 -0.000000608 -0.000000482 21 6 -0.000000675 -0.000001051 -0.000000526 22 6 -0.000000653 -0.000000337 -0.000000102 23 6 0.000000162 0.000000721 0.000000481 24 6 0.000000809 0.000001135 0.000000646 25 6 0.000000768 0.000000469 0.000000153 26 6 0.000000567 0.000000130 -0.000000004 27 6 0.000001148 0.000001208 0.000000616 28 6 0.000001412 0.000001571 0.000000731 29 6 0.000001138 0.000000793 0.000000320 30 6 0.000000415 -0.000000268 -0.000000203 31 6 0.000000159 -0.000000544 -0.000000442 32 1 -0.000002998 0.000003066 0.000002449 33 1 -0.000002311 0.000000693 0.000000808 34 1 0.000000579 0.000000453 0.000000168 35 1 0.000000354 -0.000002025 -0.000001315 36 1 -0.000000717 -0.000003106 -0.000001868 37 1 -0.000001290 -0.000001860 -0.000000943 38 1 -0.000001222 -0.000000623 -0.000000194 39 1 0.000001393 0.000001991 0.000001018 40 1 0.000001354 0.000000731 0.000000251 41 1 0.000001457 0.000001818 0.000000915 42 1 0.000001355 0.000001083 0.000000460 43 1 0.000000141 -0.000000872 -0.000000573 44 1 -0.000001850 -0.000001074 -0.000000294 45 1 -0.000001691 -0.000000632 -0.000000135 46 1 0.000002730 -0.000000453 -0.000000738 47 1 0.000002742 -0.000001958 -0.000001695 48 1 0.000002599 -0.000000999 -0.000001059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003106 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 0.000000160 RMS 0.000000033 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= 2.23D-11 DEPred=-8.87D-12 R=-2.51D+00 Trust test=-2.51D+00 RLast= 5.74D-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 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-1.97584235D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278082D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001473 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 0.00000 0.00000 0.00000 0.00000 3.27906 R2 3.24068 -0.00000 0.00000 -0.00000 -0.00000 3.24068 R3 2.56168 0.00000 0.00000 -0.00000 -0.00000 2.56168 R4 2.54448 0.00000 0.00000 0.00000 0.00000 2.54448 R5 2.65533 -0.00000 0.00000 0.00000 0.00000 2.65533 R6 1.84992 -0.00000 0.00000 -0.00000 -0.00000 1.84992 R7 2.54954 -0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R9 2.72595 -0.00000 0.00000 -0.00000 -0.00000 2.72595 R10 2.49748 0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 0.00000 0.00000 0.00000 0.00000 2.49845 R13 2.46483 -0.00000 0.00000 -0.00000 -0.00000 2.46483 R14 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R15 2.19845 0.00000 0.00000 0.00000 0.00000 2.19845 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R18 2.93703 -0.00000 0.00000 -0.00000 -0.00000 2.93703 R19 2.06074 -0.00000 0.00000 -0.00000 -0.00000 2.06074 R20 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R21 2.95335 0.00000 0.00000 -0.00000 -0.00000 2.95335 R22 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 R23 2.89695 0.00000 0.00000 0.00000 0.00000 2.89695 R24 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 R25 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 0.00000 0.00000 0.00000 0.00000 2.06435 R27 2.06535 -0.00000 0.00000 -0.00000 -0.00000 2.06535 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.59186 -0.00000 0.00000 0.00000 0.00000 2.59186 R30 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 -0.00000 0.00000 -0.00000 -0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R34 2.65132 -0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05116 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R37 2.65144 -0.00000 0.00000 0.00000 0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 -0.00000 -0.00000 2.64976 R40 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63574 -0.00000 0.00000 -0.00000 -0.00000 2.63574 R44 2.63935 0.00000 0.00000 0.00000 0.00000 2.63935 R45 2.62196 0.00000 0.00000 0.00000 0.00000 2.62196 R46 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R47 2.62249 -0.00000 0.00000 -0.00000 -0.00000 2.62249 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 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R51 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 A1 1.56446 -0.00000 0.00000 -0.00000 -0.00000 1.56446 A2 1.85026 0.00000 0.00000 -0.00000 -0.00000 1.85026 A3 1.91559 0.00000 0.00000 -0.00000 -0.00000 1.91559 A4 2.11267 -0.00000 0.00000 -0.00000 -0.00000 2.11267 A5 2.25087 0.00000 0.00000 0.00000 0.00000 2.25087 A6 1.78648 0.00000 0.00000 0.00000 0.00000 1.78648 A7 1.78450 -0.00000 0.00000 -0.00000 -0.00000 1.78450 A8 1.96119 0.00000 0.00000 0.00000 0.00000 1.96119 A9 2.01060 -0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21178 -0.00000 0.00000 -0.00000 -0.00000 2.21178 A15 1.94260 -0.00000 0.00000 -0.00000 -0.00000 1.94260 A16 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A17 1.86660 0.00000 0.00000 -0.00000 -0.00000 1.86660 A18 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A19 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A20 1.89774 -0.00000 0.00000 -0.00000 -0.00000 1.89774 A21 1.91667 -0.00000 0.00000 -0.00000 -0.00000 1.91667 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.87358 -0.00000 0.00000 -0.00000 -0.00000 1.87358 A24 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A25 1.90223 0.00000 0.00000 0.00000 0.00000 1.90223 A26 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A27 1.93980 -0.00000 0.00000 0.00000 0.00000 1.93980 A28 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A29 1.89003 0.00000 0.00000 -0.00000 -0.00000 1.89003 A30 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91402 A31 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A32 1.89586 -0.00000 0.00000 -0.00000 -0.00000 1.89586 A33 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A34 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A35 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A36 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A37 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A38 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A39 1.98206 0.00000 0.00000 0.00000 0.00000 1.98206 A40 2.15598 -0.00000 0.00000 -0.00000 -0.00000 2.15598 A41 2.14514 0.00000 0.00000 0.00000 0.00000 2.14514 A42 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A44 2.24829 0.00000 0.00000 0.00000 0.00000 2.24830 A45 1.99045 -0.00000 0.00000 -0.00000 -0.00000 1.99045 A46 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A47 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A50 2.07815 -0.00000 0.00000 -0.00000 -0.00000 2.07815 A51 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A52 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A60 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A61 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A64 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A65 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A66 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A67 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A68 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 A69 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A70 2.08751 -0.00000 0.00000 0.00000 0.00000 2.08751 A71 2.10186 -0.00000 0.00000 -0.00000 -0.00000 2.10186 A72 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 A73 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 A76 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A77 2.11945 0.00000 0.00000 0.00000 0.00000 2.11945 A78 2.08235 0.00000 0.00000 0.00000 0.00000 2.08235 A79 2.11925 -0.00000 0.00000 0.00000 0.00000 2.11925 A80 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08158 A81 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A82 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A83 2.14551 -0.00000 0.00000 0.00000 0.00000 2.14551 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D2 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D3 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D4 -3.10991 -0.00000 0.00000 -0.00000 -0.00000 -3.10991 D5 1.28548 0.00000 0.00000 -0.00000 -0.00000 1.28548 D6 -0.82474 -0.00000 0.00000 -0.00000 -0.00000 -0.82474 D7 -2.93201 0.00000 0.00000 -0.00000 -0.00000 -2.93201 D8 0.00842 -0.00000 0.00000 0.00000 0.00000 0.00842 D9 3.06149 -0.00000 0.00000 -0.00000 -0.00000 3.06148 D10 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D11 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D12 -3.05398 0.00000 0.00000 0.00000 0.00000 -3.05397 D13 0.09593 0.00000 0.00000 0.00000 0.00000 0.09593 D14 -1.55338 0.00000 0.00000 -0.00000 -0.00000 -1.55338 D15 2.59041 0.00000 0.00000 -0.00000 -0.00000 2.59040 D16 0.54158 -0.00000 0.00000 -0.00000 -0.00000 0.54157 D17 1.48100 -0.00000 0.00000 -0.00001 -0.00001 1.48099 D18 -0.65840 -0.00000 0.00000 -0.00001 -0.00001 -0.65841 D19 -2.70723 -0.00000 0.00000 -0.00001 -0.00001 -2.70724 D20 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D24 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D25 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D26 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00882 D27 3.13457 0.00000 0.00000 0.00000 0.00000 3.13458 D28 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D29 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D30 0.94594 -0.00000 0.00000 -0.00000 -0.00000 0.94594 D31 3.06815 -0.00000 0.00000 -0.00000 -0.00000 3.06815 D32 -1.10194 0.00000 0.00000 -0.00000 -0.00000 -1.10194 D33 3.06661 -0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 0.00000 0.00000 0.00000 0.00000 1.01872 D36 -1.11841 -0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11688 0.00000 0.00000 0.00000 0.00000 3.11689 D39 -1.04089 0.00000 0.00000 -0.00000 -0.00000 -1.04089 D40 1.07845 -0.00000 0.00000 -0.00000 -0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 -0.00000 -0.00000 -3.13854 D42 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D43 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D44 1.03067 0.00000 0.00000 0.00000 0.00000 1.03067 D45 1.03230 -0.00000 0.00000 -0.00000 -0.00000 1.03230 D46 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D47 -1.06535 -0.00000 0.00000 -0.00000 -0.00000 -1.06535 D48 -0.03434 0.00000 0.00000 0.00000 0.00000 -0.03434 D49 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D50 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 -0.00000 0.00000 -0.00000 -0.00000 -1.06194 D52 -2.14164 0.00000 0.00000 0.00000 0.00000 -2.14163 D53 1.03894 0.00000 0.00000 0.00000 0.00000 1.03894 D54 1.00608 0.00000 0.00000 -0.00000 -0.00000 1.00607 D55 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10251 D56 -1.08636 0.00000 0.00000 -0.00000 -0.00000 -1.08636 D57 -1.11334 -0.00000 0.00000 -0.00000 -0.00000 -1.11334 D58 0.98310 -0.00000 0.00000 -0.00000 -0.00000 0.98310 D59 3.07742 -0.00000 0.00000 -0.00000 -0.00000 3.07741 D60 3.09227 0.00000 0.00000 -0.00000 -0.00000 3.09227 D61 -1.09448 0.00000 0.00000 -0.00000 -0.00000 -1.09448 D62 0.99984 0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.33832 0.00000 0.00000 0.00001 0.00001 2.33833 D64 -0.80526 0.00000 0.00000 0.00000 0.00000 -0.80525 D65 -1.81011 0.00000 0.00000 0.00001 0.00001 -1.81010 D66 1.32950 0.00000 0.00000 0.00000 0.00000 1.32950 D67 0.27573 0.00000 0.00000 0.00001 0.00001 0.27574 D68 -2.86785 0.00000 0.00000 0.00000 0.00000 -2.86784 D69 -0.01404 -0.00000 0.00000 -0.00000 -0.00000 -0.01404 D70 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D71 3.10082 0.00000 0.00000 0.00000 0.00000 3.10082 D72 -0.02834 0.00000 0.00000 0.00000 0.00000 -0.02834 D73 2.85477 0.00000 0.00000 0.00002 0.00002 2.85478 D74 -0.28468 0.00000 0.00000 0.00002 0.00002 -0.28466 D75 -0.29985 0.00000 0.00000 0.00002 0.00002 -0.29984 D76 2.84388 0.00000 0.00000 0.00002 0.00002 2.84390 D77 3.13309 0.00000 0.00000 0.00000 0.00000 3.13309 D78 -0.02812 0.00000 0.00000 0.00000 0.00000 -0.02812 D79 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D80 3.11134 0.00000 0.00000 0.00000 0.00000 3.11135 D81 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D82 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D83 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 -0.00000 -0.00000 -3.11534 D88 0.01627 -0.00000 0.00000 -0.00000 -0.00000 0.01627 D89 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D90 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D92 -3.13123 -0.00000 0.00000 -0.00000 -0.00000 -3.13123 D93 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D94 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D95 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D96 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13267 -0.00000 0.00000 0.00000 0.00000 -3.13267 D99 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D100 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D101 -3.10357 -0.00000 0.00000 -0.00000 -0.00000 -3.10357 D102 0.03255 -0.00000 0.00000 -0.00000 -0.00000 0.03255 D103 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D104 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D105 -0.02764 -0.00000 0.00000 -0.00000 -0.00000 -0.02764 D106 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D107 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D108 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D109 3.13917 0.00000 0.00000 -0.00000 -0.00000 3.13917 D110 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D111 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D112 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D113 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D114 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D116 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D119 -3.14044 -0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D121 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D122 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D123 -0.00977 0.00000 0.00000 0.00000 0.00000 -0.00977 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.225269D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995284 7.984992 6.707000 2 9 0 -2.013257 10.796956 2.824106 3 9 0 2.465004 9.474909 0.055339 4 8 0 1.049349 8.394185 4.508634 5 7 0 1.082630 11.161257 5.094713 6 7 0 2.109828 10.877148 5.921979 7 7 0 2.698295 12.493218 4.451689 8 7 0 -0.529510 7.361454 6.476906 9 7 0 3.814723 4.262539 11.911969 10 6 0 3.050883 11.702720 5.498306 11 6 0 1.451407 12.117204 4.223884 12 6 0 -0.144338 10.404385 5.144986 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387560 8.322385 4.373126 15 6 0 -1.376795 7.100107 3.447923 16 6 0 -1.519751 7.874608 5.800606 17 6 0 -2.201347 7.297035 8.062449 18 6 0 -0.888213 7.035640 7.764944 19 6 0 3.015739 4.734964 11.210633 20 6 0 0.111599 6.450096 8.664308 21 6 0 -0.089918 6.416682 10.052584 22 6 0 0.857136 5.851884 10.892020 23 6 0 2.034204 5.314804 10.349165 24 6 0 2.251425 5.349820 8.964343 25 6 0 1.294777 5.913935 8.134132 26 6 0 0.063573 9.644276 2.769433 27 6 0 1.204420 9.322827 2.034225 28 6 0 1.351657 9.799484 0.739532 29 6 0 0.395582 10.598720 0.128777 30 6 0 -0.747997 10.925732 0.851695 31 6 0 -0.893004 10.448035 2.145213 32 1 0 4.024828 11.739400 5.967470 33 1 0 0.788539 12.504021 3.463088 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957266 4.125858 36 1 0 -2.739491 7.104877 8.980149 37 1 0 -0.985597 6.851368 10.484965 38 1 0 0.697375 5.831391 11.965103 39 1 0 3.163180 4.933155 8.548629 40 1 0 1.454067 5.936131 7.061427 41 1 0 1.973104 8.705233 2.482056 42 1 0 0.544974 10.954414 -0.884949 43 1 0 -1.528243 11.547348 0.425290 44 1 0 -0.975344 11.056835 4.874954 45 1 0 -0.275453 10.079371 6.178278 46 1 0 -0.498779 6.482916 3.651681 47 1 0 -2.274106 6.495436 3.601928 48 1 0 -1.346562 7.413056 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893709 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621613 4.241520 4.796236 0.000000 5 N 5.414565 3.856538 5.490904 2.828654 0.000000 6 N 5.919713 5.157817 6.042341 3.047501 1.349156 7 N 7.604431 5.265458 5.337837 4.418635 2.190427 8 N 2.553779 5.229448 7.393939 2.726430 4.352925 9 N 9.344761 12.619557 13.021913 8.917801 10.076290 10 C 7.199901 5.798039 5.910354 3.991489 2.080886 11 C 6.558514 3.963121 5.038439 3.755476 1.344683 12 C 4.052314 3.005571 5.794575 2.422959 1.442509 13 C 4.016607 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744878 3.802753 5.648782 2.947189 5.025300 16 C 1.735205 4.200384 7.172679 2.922229 4.251204 17 C 1.714895 6.302782 9.520072 4.939672 5.875727 18 C 2.541705 6.310714 8.753977 4.025338 5.294816 19 C 8.183996 11.505319 12.133053 7.885009 9.079572 20 C 3.979910 7.584073 9.423500 4.682785 5.989987 21 C 4.700392 8.668156 10.762216 5.995317 6.961778 22 C 6.075004 9.888586 11.538856 6.873707 7.864417 23 C 6.759513 10.151967 11.111027 6.675652 7.918066 24 C 6.290285 9.249936 9.819996 5.528697 7.079048 25 C 4.972988 7.936206 8.906002 4.399558 6.067740 26 C 5.254928 2.375896 3.627928 2.357817 2.957472 27 C 6.423562 3.626350 2.351210 2.647475 3.572289 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848730 3.620304 2.356024 4.946770 5.044701 30 C 6.926966 2.346885 3.614200 4.797122 4.627080 31 C 5.594289 1.355584 4.073177 3.684670 3.620962 32 H 7.995277 6.872219 6.520296 4.708730 3.122896 33 H 6.727697 3.342518 4.857861 4.248758 2.133473 34 H 4.076001 4.769019 5.747059 0.978935 3.238997 35 H 2.859139 2.265272 6.244623 3.361279 4.105007 36 H 2.450967 7.214966 10.599814 6.001006 6.794074 37 H 4.426845 8.678278 11.294543 6.499062 7.204687 38 H 6.776531 10.749985 12.579436 7.892447 8.703916 39 H 7.115616 9.692772 9.656653 5.724384 7.419399 40 H 4.911230 7.321533 7.913925 3.566873 5.595344 41 H 6.561539 4.514795 2.592937 2.248799 3.694724 42 H 8.887553 4.508484 2.599922 5.991653 6.007348 43 H 7.369021 2.559813 4.514188 5.767159 5.363697 44 H 4.107648 2.313174 6.129206 3.365007 2.072307 45 H 3.473248 3.845174 6.735419 2.717106 2.046700 46 H 4.221818 4.646447 5.538024 2.604615 5.144908 47 H 3.518573 4.379055 6.626818 3.933538 5.938516 48 H 4.646176 3.474806 4.927620 3.338425 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431044 6.391809 0.000000 9 N 9.085136 11.164509 7.616794 0.000000 10 C 1.321610 1.358164 5.711695 9.852656 0.000000 11 C 2.203357 1.322124 5.622926 11.242227 2.086688 12 C 2.430738 3.595059 3.343919 9.959342 3.466979 13 C 3.268104 4.342751 2.936114 9.932266 4.233654 14 C 4.599727 5.839198 2.466887 10.018995 5.691439 15 C 5.704694 6.833707 3.156094 10.326845 6.707641 16 C 4.712093 6.398675 1.304333 8.879888 5.969633 17 C 5.998754 8.002774 2.305024 7.760159 7.319208 18 C 5.209794 7.322968 1.376178 6.856057 6.514274 19 C 8.155793 10.294396 6.471121 1.163372 9.010080 20 C 5.577820 7.807462 2.454856 5.389419 6.800957 21 C 6.465024 8.721722 3.724421 4.831549 7.651685 22 C 7.178010 9.432658 4.867732 3.509080 8.254512 23 C 7.109526 9.314014 5.075016 2.592271 8.085168 24 C 6.310894 8.461198 4.238822 3.509214 7.280926 25 C 5.494672 7.669238 2.858274 4.832110 6.598600 26 C 3.955462 4.229446 4.394130 11.252564 4.539599 27 C 4.283726 4.257602 5.156638 11.401317 4.590553 28 C 5.347330 4.780141 6.511547 12.710146 5.399593 29 C 6.047921 5.251588 7.185710 13.808741 6.091081 30 C 5.820421 5.224356 6.662943 13.694751 6.051957 31 C 4.844079 4.732867 5.331292 12.482491 5.326510 32 H 2.100660 2.150703 6.337817 9.554301 1.081679 33 H 3.230893 2.150493 6.104618 12.184557 3.146808 34 H 3.245666 4.995456 1.870688 8.083820 4.361172 35 H 5.084544 6.084251 3.317759 10.924785 6.118691 36 H 6.862823 8.894419 3.349041 7.722187 8.172627 37 H 6.827108 9.044443 4.066047 5.637504 8.043355 38 H 7.998377 10.238897 5.828091 3.490270 9.046047 39 H 6.583304 8.611364 4.881048 3.490887 7.425907 40 H 5.112926 7.166186 2.511531 5.648129 6.184393 41 H 4.070502 4.330611 4.901800 10.585479 4.386833 42 H 6.984913 5.956880 8.262009 14.806539 6.898223 43 H 6.625581 5.913560 7.425715 14.613677 6.835790 44 H 3.262949 3.967111 4.052266 10.891593 4.125074 45 H 2.528182 4.201303 2.746052 9.134566 3.763261 46 H 5.591812 6.854562 2.958829 9.579600 6.576966 47 H 6.618226 7.837107 3.472622 10.541179 7.685542 48 H 6.028581 6.809860 4.157303 11.270447 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325131 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811378 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953197 2.505704 1.501892 2.481009 17 C 7.163185 4.732705 4.781184 3.914677 4.691750 18 C 6.620817 4.331971 4.226437 3.661897 4.345059 19 C 10.283932 8.883720 8.850378 8.888764 9.227563 20 C 7.323152 5.299767 5.225424 4.916013 5.463378 21 C 8.297311 6.323706 6.461975 6.129586 6.763481 22 C 9.169047 7.399771 7.522652 7.323798 7.871663 23 C 9.172315 7.598247 7.554881 7.514456 7.902491 24 C 8.301172 6.773167 6.532754 6.569447 6.830693 25 C 7.334516 5.583027 5.284152 5.209677 5.523120 26 C 3.186987 2.502848 1.520204 2.534762 3.001301 27 C 3.558673 3.558898 2.529422 3.631763 3.688048 28 C 4.185987 4.691688 3.804271 4.784155 4.697497 29 C 4.493380 5.048924 4.347065 5.135737 5.137932 30 C 4.198648 4.366756 3.844404 4.425713 4.665962 31 C 3.550107 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596353 7.553059 33 H 1.080664 2.847370 3.527435 4.801006 5.821615 34 H 4.367841 2.664206 1.921353 2.471337 3.047985 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081405 5.685952 5.839993 4.953252 5.697586 37 H 8.536342 6.468927 6.753577 6.299209 7.052295 38 H 10.000324 8.254377 8.482536 8.257731 8.857436 39 H 8.558279 7.242846 6.880255 7.044923 7.164095 40 H 6.801273 5.117904 4.578756 4.582142 4.735613 41 H 3.866223 3.802877 2.723067 3.875150 3.838119 42 H 5.317319 6.094080 5.431388 6.189477 6.109228 43 H 4.861314 5.049465 4.694528 5.099568 5.379332 44 H 2.727159 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188534 46 H 5.989645 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760450 2.481929 3.717060 1.403020 26 C 3.850539 6.217349 5.715419 10.201494 6.704822 27 C 4.868683 7.214053 6.515480 10.418053 7.307861 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977099 8.523773 12.808449 9.494578 30 C 5.864869 8.202112 7.933819 12.641159 9.044730 31 C 4.514116 6.830391 6.574636 11.406107 7.713063 32 H 6.760681 7.930245 7.035214 8.807448 7.110768 33 H 5.676589 7.563481 7.156861 11.195674 8.010053 34 H 2.411574 4.130464 3.107317 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611673 2.942314 37 H 4.824474 2.746861 2.727994 4.584371 2.163250 38 H 6.862317 5.077539 4.648187 2.673236 3.408985 39 H 6.175242 5.882384 4.631241 2.673440 3.409786 40 H 3.767088 4.026929 2.681443 4.593204 2.153046 41 H 4.889044 7.109842 6.235671 9.645630 6.838939 42 H 7.644930 10.048614 9.603722 13.823507 10.567167 43 H 6.510232 8.766095 8.639194 13.541786 9.826112 44 H 3.358539 5.079301 4.952741 9.799777 6.063224 45 H 2.559667 3.873055 3.486730 8.044826 4.416083 46 H 2.756278 4.797541 4.168464 8.517331 5.049759 47 H 2.702842 4.532561 4.420772 9.432609 5.596547 48 H 3.435154 5.726780 5.396695 10.188783 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967761 8.999355 8.948746 7.848946 6.649158 27 C 8.626417 9.519904 9.267740 8.056521 6.988389 28 C 10.012714 10.904178 10.626536 9.394499 8.353493 29 C 10.779940 11.772547 11.621582 10.443291 9.318877 30 C 10.267471 11.363472 11.376514 10.290888 9.073308 31 C 8.911974 10.034651 10.110560 9.076330 7.823785 32 H 7.870871 8.303512 8.027283 7.276877 6.788494 33 H 9.013815 9.972195 10.032676 9.142562 8.093465 34 H 5.029117 5.919987 5.767524 4.660863 3.470306 35 H 6.798028 8.064151 8.383623 7.524475 6.151316 36 H 2.940063 4.261568 5.278895 5.290531 4.290619 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173520 8.950669 8.566805 7.304540 6.340145 42 H 11.858488 12.838624 12.658133 11.460018 10.359173 43 H 11.003514 12.152398 12.248222 11.207617 9.956457 44 H 7.008770 8.164226 8.485003 7.726911 6.498086 45 H 5.334788 6.432244 6.740320 6.042841 4.862289 46 H 6.414290 7.393187 7.255121 6.088670 4.861373 47 H 6.810863 7.960168 8.092011 7.109737 5.797926 48 H 7.817832 8.910151 8.888498 7.764006 6.487891 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409708 6.183887 6.968709 7.043654 33 H 3.030656 3.512066 3.879354 3.860339 3.416330 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062527 4.102169 36 H 7.271775 8.289729 9.586771 10.019102 9.199823 37 H 8.272274 9.072998 10.446416 11.099591 10.462159 38 H 9.974976 10.538954 11.924231 12.763899 12.310534 39 H 8.074734 8.095889 9.377887 10.519131 10.509570 40 H 5.839951 6.066696 7.409612 8.421506 8.264743 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978429 4.908929 4.961401 4.031809 45 H 3.453184 4.464926 5.683818 6.108721 5.414066 46 H 3.329985 3.685396 4.785849 5.490954 5.257437 47 H 4.009112 4.748892 5.679454 6.002245 5.433260 48 H 2.665062 3.207688 3.966854 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989119 4.939227 0.000000 35 H 2.822376 7.099864 4.712156 3.477652 0.000000 36 H 7.829596 8.735620 8.487386 5.170399 5.219458 37 H 9.082733 8.330965 9.187317 5.557959 6.815587 38 H 10.966902 9.052520 10.808171 6.942230 8.936792 39 H 9.373914 7.330061 9.424419 4.961396 8.060586 40 H 7.073555 6.440767 7.518521 2.702735 5.604247 41 H 3.371261 5.056071 4.098343 3.176402 4.531535 42 H 3.392062 7.725363 4.622341 6.934254 6.071689 43 H 2.137792 7.847882 3.938390 6.552724 4.573022 44 H 2.798017 5.163449 2.683095 3.642086 2.564056 45 H 4.096693 4.614386 3.792528 2.553044 3.056115 46 H 4.259933 7.311397 6.160070 2.614719 3.063811 47 H 4.433114 8.530622 6.745529 3.861263 2.517166 48 H 3.079325 7.764581 5.621796 3.716571 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324840 0.000000 38 H 4.726919 2.462429 0.000000 39 H 6.304293 4.963999 4.308053 0.000000 40 H 4.757457 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731396 9.990728 7.242110 5.376613 42 H 11.087237 12.184112 13.834466 11.493605 9.442167 43 H 9.715364 11.115023 13.068773 11.478050 9.187941 44 H 5.965134 7.011296 8.965125 8.253649 6.074892 45 H 4.771748 5.428799 7.244244 6.627692 4.575766 46 H 5.813793 6.860504 8.424266 6.308074 3.967235 47 H 5.432612 7.011643 8.900189 7.514962 5.116663 48 H 6.732035 8.111480 9.907130 8.017537 5.634210 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958048 4.510633 0.000000 45 H 4.539420 7.164355 6.068057 1.773115 0.000000 46 H 3.523765 6.454823 6.092444 4.758597 4.400916 47 H 4.916920 6.925443 6.014080 4.910574 4.845285 48 H 3.563210 5.188126 4.585723 4.419878 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8432645591 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.7888559323 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-109300.chk" B after Tr= -0.000008 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 544. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1358 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 544. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2030 59. Error on total polarization charges = 0.01060 SCF Done: E(RAPFD) = -1794.26406442 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 -0.000000108 -0.000003047 -0.000001897 2 9 -0.000000477 -0.000001649 -0.000000901 3 9 0.000002097 0.000002593 0.000001291 4 8 0.000000637 0.000000646 0.000000344 5 7 -0.000002093 0.000000776 0.000000692 6 7 -0.000002151 0.000001391 0.000001414 7 7 -0.000002984 0.000002097 0.000001900 8 7 0.000000511 -0.000000839 -0.000000671 9 7 0.000000160 0.000002043 0.000001278 10 6 -0.000002726 0.000002349 0.000001843 11 6 -0.000002257 0.000001235 0.000001048 12 6 -0.000001540 -0.000000414 0.000000010 13 6 0.000000180 -0.000000197 -0.000000130 14 6 0.000000762 -0.000001358 -0.000000919 15 6 0.000002329 -0.000001153 -0.000001129 16 6 0.000000274 -0.000001555 -0.000001155 17 6 -0.000000402 -0.000002495 -0.000001531 18 6 -0.000000043 -0.000001419 -0.000000805 19 6 0.000000058 0.000001505 0.000000859 20 6 0.000000051 -0.000000668 -0.000000388 21 6 -0.000000668 -0.000001004 -0.000000488 22 6 -0.000000593 -0.000000342 -0.000000125 23 6 0.000000081 0.000000757 0.000000481 24 6 0.000000812 0.000001127 0.000000624 25 6 0.000000824 0.000000403 0.000000151 26 6 0.000000449 0.000000169 0.000000012 27 6 0.000001191 0.000001244 0.000000560 28 6 0.000001483 0.000001519 0.000000741 29 6 0.000001105 0.000000822 0.000000323 30 6 0.000000456 -0.000000266 -0.000000269 31 6 0.000000114 -0.000000596 -0.000000335 32 1 -0.000003044 0.000003074 0.000002460 33 1 -0.000002314 0.000000647 0.000000838 34 1 0.000000533 0.000000461 0.000000207 35 1 0.000000356 -0.000001992 -0.000001343 36 1 -0.000000674 -0.000003134 -0.000001858 37 1 -0.000001293 -0.000001820 -0.000000957 38 1 -0.000001220 -0.000000601 -0.000000204 39 1 0.000001376 0.000001963 0.000001009 40 1 0.000001331 0.000000718 0.000000210 41 1 0.000001450 0.000001827 0.000000906 42 1 0.000001354 0.000001083 0.000000459 43 1 0.000000139 -0.000000873 -0.000000579 44 1 -0.000001843 -0.000000990 -0.000000385 45 1 -0.000001729 -0.000000624 -0.000000077 46 1 0.000002711 -0.000000453 -0.000000742 47 1 0.000002733 -0.000001961 -0.000001701 48 1 0.000002602 -0.000000999 -0.000001072 ------------------------------------------------------------------- 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 0.000000158 RMS 0.000000037 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= -2.55D-11 DEPred=-5.23D-12 R= 4.87D+00 Trust test= 4.87D+00 RLast= 4.34D-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 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00244 0.00294 0.00347 0.00495 0.00683 Eigenvalues --- 0.00897 0.00970 0.01503 0.01630 0.01655 Eigenvalues --- 0.01812 0.01903 0.02048 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02171 0.02183 0.02193 Eigenvalues --- 0.02198 0.02206 0.02216 0.02226 0.02234 Eigenvalues --- 0.02240 0.02242 0.02291 0.02318 0.02447 Eigenvalues --- 0.02492 0.02632 0.03205 0.03559 0.04690 Eigenvalues --- 0.04824 0.04922 0.05283 0.05530 0.05574 Eigenvalues --- 0.05638 0.06083 0.06515 0.06853 0.07249 Eigenvalues --- 0.07384 0.08449 0.08570 0.09379 0.12848 Eigenvalues --- 0.15292 0.15701 0.15812 0.15924 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16040 0.16112 0.16168 0.17131 0.18637 Eigenvalues --- 0.19409 0.20729 0.21184 0.22020 0.22211 Eigenvalues --- 0.22791 0.22973 0.23469 0.23770 0.24022 Eigenvalues --- 0.24429 0.24736 0.24949 0.24975 0.25087 Eigenvalues --- 0.25184 0.25379 0.25825 0.25918 0.27933 Eigenvalues --- 0.28202 0.29620 0.30006 0.30214 0.30718 Eigenvalues --- 0.31903 0.33727 0.34398 0.34472 0.34596 Eigenvalues --- 0.34668 0.34878 0.34926 0.35023 0.35293 Eigenvalues --- 0.35366 0.35392 0.35411 0.35431 0.35460 Eigenvalues --- 0.35659 0.35919 0.36119 0.36708 0.37115 Eigenvalues --- 0.41222 0.41535 0.42302 0.42616 0.42869 Eigenvalues --- 0.43319 0.44305 0.45382 0.46246 0.46582 Eigenvalues --- 0.46858 0.46970 0.47256 0.47379 0.47845 Eigenvalues --- 0.48042 0.48587 0.49377 0.52042 0.52667 Eigenvalues --- 0.53599 0.54345 0.55098 0.56213 0.59543 Eigenvalues --- 0.63993 0.67643 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-2.14104590D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44278074D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00000 -0.00000 -0.00000 3.27906 R2 3.24068 -0.00000 0.00000 0.00000 0.00000 3.24068 R3 2.56168 -0.00000 0.00000 0.00000 0.00000 2.56168 R4 2.54448 -0.00000 0.00000 -0.00000 -0.00000 2.54448 R5 2.65533 0.00000 0.00000 -0.00000 -0.00000 2.65533 R6 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 R7 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R8 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R9 2.72595 0.00000 0.00000 0.00000 0.00000 2.72595 R10 2.49748 -0.00000 0.00000 0.00000 0.00000 2.49748 R11 2.56656 -0.00000 0.00000 -0.00000 -0.00000 2.56656 R12 2.49845 -0.00000 0.00000 -0.00000 -0.00000 2.49845 R13 2.46483 0.00000 0.00000 0.00000 0.00000 2.46483 R14 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R15 2.19845 0.00000 0.00000 -0.00000 -0.00000 2.19845 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R18 2.93703 0.00000 0.00000 0.00000 0.00000 2.93703 R19 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R20 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R21 2.95335 -0.00000 0.00000 0.00000 0.00000 2.95335 R22 2.87277 -0.00000 0.00000 -0.00000 -0.00000 2.87277 R23 2.89695 -0.00000 0.00000 -0.00000 -0.00000 2.89694 R24 2.83816 -0.00000 0.00000 -0.00000 -0.00000 2.83816 R25 2.06552 0.00000 0.00000 -0.00000 -0.00000 2.06552 R26 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R27 2.06535 -0.00000 0.00000 0.00000 0.00000 2.06535 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.59186 -0.00000 0.00000 -0.00000 -0.00000 2.59186 R30 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R31 2.77175 0.00000 0.00000 0.00000 0.00000 2.77175 R32 2.70023 -0.00000 0.00000 -0.00000 -0.00000 2.70023 R33 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R34 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 R37 2.65144 -0.00000 0.00000 -0.00000 -0.00000 2.65144 R38 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R39 2.64976 -0.00000 0.00000 0.00000 0.00000 2.64976 R40 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63574 0.00000 0.00000 0.00000 0.00000 2.63574 R44 2.63935 -0.00000 0.00000 -0.00000 -0.00000 2.63935 R45 2.62196 -0.00000 0.00000 -0.00000 -0.00000 2.62196 R46 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R47 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 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 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R51 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.56446 0.00000 0.00000 0.00000 0.00000 1.56446 A2 1.85026 -0.00000 0.00000 0.00000 0.00000 1.85026 A3 1.91559 -0.00000 0.00000 0.00000 0.00000 1.91559 A4 2.11267 0.00000 0.00000 0.00000 0.00000 2.11267 A5 2.25087 0.00000 0.00000 -0.00000 -0.00000 2.25087 A6 1.78648 -0.00000 0.00000 -0.00000 -0.00000 1.78648 A7 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 A8 1.96119 -0.00000 0.00000 -0.00000 -0.00000 1.96119 A9 2.01060 0.00000 0.00000 0.00000 0.00000 2.01060 A10 2.12148 -0.00000 0.00000 -0.00000 -0.00000 2.12148 A11 2.15107 0.00000 0.00000 0.00000 0.00000 2.15107 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21178 0.00000 0.00000 0.00000 0.00000 2.21178 A15 1.94260 0.00000 0.00000 0.00000 0.00000 1.94260 A16 1.90247 -0.00000 0.00000 -0.00000 -0.00000 1.90247 A17 1.86660 -0.00000 0.00000 0.00000 0.00000 1.86660 A18 1.93481 -0.00000 0.00000 -0.00000 -0.00000 1.93481 A19 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A21 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A22 1.93030 -0.00000 0.00000 -0.00000 -0.00000 1.93030 A23 1.87358 0.00000 0.00000 0.00000 0.00000 1.87358 A24 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A25 1.90223 -0.00000 0.00000 -0.00000 -0.00000 1.90223 A26 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A27 1.93980 0.00000 0.00000 -0.00000 -0.00000 1.93980 A28 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A29 1.89003 -0.00000 0.00000 0.00000 0.00000 1.89003 A30 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A31 1.90930 -0.00000 0.00000 0.00000 0.00000 1.90930 A32 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A33 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A34 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A35 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A36 1.89760 -0.00000 0.00000 -0.00000 -0.00000 1.89760 A37 1.89459 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A38 1.89237 -0.00000 0.00000 -0.00000 -0.00000 1.89237 A39 1.98206 -0.00000 0.00000 -0.00000 -0.00000 1.98206 A40 2.15598 0.00000 0.00000 0.00000 0.00000 2.15598 A41 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A42 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A43 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24830 -0.00000 0.00000 -0.00000 -0.00000 2.24829 A45 1.99045 -0.00000 0.00000 0.00000 0.00000 1.99045 A46 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A47 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A50 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 A51 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A52 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A53 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A54 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A55 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A56 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A57 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A58 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A59 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A60 2.08817 -0.00000 0.00000 -0.00000 -0.00000 2.08817 A61 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A62 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A64 2.08257 0.00000 0.00000 -0.00000 -0.00000 2.08257 A65 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A66 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A67 2.13668 -0.00000 0.00000 -0.00000 -0.00000 2.13668 A68 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A69 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A70 2.08751 0.00000 0.00000 -0.00000 -0.00000 2.08751 A71 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A72 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A73 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07698 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 A76 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A77 2.11945 -0.00000 0.00000 -0.00000 -0.00000 2.11945 A78 2.08235 -0.00000 0.00000 -0.00000 -0.00000 2.08235 A79 2.11925 0.00000 0.00000 -0.00000 -0.00000 2.11925 A80 2.08158 0.00000 0.00000 0.00000 0.00000 2.08159 A81 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A82 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A83 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A84 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D2 3.14053 0.00000 0.00000 0.00000 0.00000 3.14054 D3 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D4 -3.10991 0.00000 0.00000 0.00000 0.00000 -3.10991 D5 1.28548 -0.00000 0.00000 0.00000 0.00000 1.28548 D6 -0.82474 0.00000 0.00000 0.00000 0.00000 -0.82474 D7 -2.93201 -0.00000 0.00000 0.00000 0.00000 -2.93201 D8 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00842 D9 3.06148 0.00000 0.00000 0.00000 0.00000 3.06149 D10 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D11 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D12 -3.05397 -0.00000 0.00000 -0.00000 -0.00000 -3.05398 D13 0.09593 -0.00000 0.00000 -0.00000 -0.00000 0.09593 D14 -1.55338 -0.00000 0.00000 0.00000 0.00000 -1.55338 D15 2.59040 -0.00000 0.00000 0.00000 0.00000 2.59041 D16 0.54157 0.00000 0.00000 0.00000 0.00000 0.54158 D17 1.48099 -0.00000 0.00000 0.00001 0.00001 1.48100 D18 -0.65841 0.00000 0.00000 0.00001 0.00001 -0.65840 D19 -2.70724 0.00000 0.00000 0.00001 0.00001 -2.70723 D20 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D23 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D24 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D25 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D26 -0.00882 -0.00000 0.00000 0.00000 0.00000 -0.00882 D27 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D28 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D29 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D30 0.94594 0.00000 0.00000 0.00000 0.00000 0.94595 D31 3.06815 0.00000 0.00000 0.00000 0.00000 3.06815 D32 -1.10194 -0.00000 0.00000 0.00000 0.00000 -1.10194 D33 3.06661 0.00000 0.00000 0.00000 0.00000 3.06661 D34 -1.09437 0.00000 0.00000 0.00000 0.00000 -1.09437 D35 1.01872 -0.00000 0.00000 -0.00000 -0.00000 1.01872 D36 -1.11841 0.00000 0.00000 0.00000 0.00000 -1.11841 D37 1.00379 -0.00000 0.00000 0.00000 0.00000 1.00379 D38 3.11689 -0.00000 0.00000 -0.00000 -0.00000 3.11689 D39 -1.04089 -0.00000 0.00000 0.00000 0.00000 -1.04089 D40 1.07845 0.00000 0.00000 0.00000 0.00000 1.07845 D41 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D42 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D43 -1.03553 -0.00000 0.00000 -0.00000 -0.00000 -1.03553 D44 1.03067 -0.00000 0.00000 -0.00000 -0.00000 1.03067 D45 1.03230 0.00000 0.00000 0.00000 0.00000 1.03230 D46 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D47 -1.06535 0.00000 0.00000 0.00000 0.00000 -1.06535 D48 -0.03434 -0.00000 0.00000 -0.00000 -0.00000 -0.03434 D49 -3.13695 -0.00000 0.00000 -0.00000 -0.00000 -3.13695 D50 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 D51 -1.06194 0.00000 0.00000 0.00000 0.00000 -1.06194 D52 -2.14163 -0.00000 0.00000 -0.00000 -0.00000 -2.14164 D53 1.03894 -0.00000 0.00000 -0.00000 -0.00000 1.03894 D54 1.00607 -0.00000 0.00000 0.00000 0.00000 1.00607 D55 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08636 -0.00000 0.00000 0.00000 0.00000 -1.08636 D57 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D58 0.98310 0.00000 0.00000 0.00000 0.00000 0.98310 D59 3.07741 0.00000 0.00000 0.00000 0.00000 3.07741 D60 3.09227 -0.00000 0.00000 0.00000 0.00000 3.09227 D61 -1.09448 -0.00000 0.00000 0.00000 0.00000 -1.09448 D62 0.99983 -0.00000 0.00000 0.00000 0.00000 0.99984 D63 2.33833 -0.00000 0.00000 -0.00001 -0.00001 2.33832 D64 -0.80525 -0.00000 0.00000 -0.00001 -0.00001 -0.80526 D65 -1.81010 -0.00000 0.00000 -0.00001 -0.00001 -1.81011 D66 1.32950 -0.00000 0.00000 -0.00001 -0.00001 1.32950 D67 0.27574 -0.00000 0.00000 -0.00001 -0.00001 0.27573 D68 -2.86784 -0.00000 0.00000 -0.00000 -0.00000 -2.86785 D69 -0.01404 0.00000 0.00000 0.00000 0.00000 -0.01404 D70 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D71 3.10082 0.00000 0.00000 -0.00000 -0.00000 3.10082 D72 -0.02834 -0.00000 0.00000 -0.00000 -0.00000 -0.02834 D73 2.85478 -0.00000 0.00000 -0.00002 -0.00002 2.85477 D74 -0.28466 -0.00000 0.00000 -0.00002 -0.00002 -0.28468 D75 -0.29984 -0.00000 0.00000 -0.00002 -0.00002 -0.29985 D76 2.84390 -0.00000 0.00000 -0.00002 -0.00002 2.84388 D77 3.13309 -0.00000 0.00000 -0.00000 -0.00000 3.13309 D78 -0.02812 -0.00000 0.00000 -0.00000 -0.00000 -0.02812 D79 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D80 3.11135 -0.00000 0.00000 -0.00000 -0.00000 3.11134 D81 -3.13648 0.00000 0.00000 0.00000 0.00000 -3.13648 D82 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D83 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11534 -0.00000 0.00000 0.00000 0.00000 -3.11534 D88 0.01627 0.00000 0.00000 0.00000 0.00000 0.01627 D89 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D90 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13123 0.00000 0.00000 0.00000 0.00000 -3.13123 D93 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D94 0.00389 0.00000 0.00000 0.00000 0.00000 0.00389 D95 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D96 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D97 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D98 -3.13267 0.00000 0.00000 -0.00000 -0.00000 -3.13267 D99 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D100 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D101 -3.10357 0.00000 0.00000 0.00000 0.00000 -3.10357 D102 0.03255 0.00000 0.00000 0.00000 0.00000 0.03255 D103 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D104 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D105 -0.02764 0.00000 0.00000 0.00000 0.00000 -0.02764 D106 3.10249 -0.00000 0.00000 -0.00000 -0.00000 3.10249 D107 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D108 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D109 3.13917 -0.00000 0.00000 0.00000 0.00000 3.13917 D110 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D111 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D112 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D113 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D114 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D115 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D116 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D117 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D118 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D119 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D120 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D121 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D122 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D123 -0.00977 -0.00000 0.00000 -0.00000 -0.00000 -0.00977 D124 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 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 0.000015 0.000004 NO Predicted change in Energy=-5.448316D-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) 1.7352 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7149 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3556 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3465 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4051 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9789 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3492 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3447 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4425 -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) 1.3221 -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) 1.1634 -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) 1.5628 -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) 1.3716 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0811 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4667 -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) 89.637 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.0124 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.755 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.0469 -DE/DX = 0.0 ! ! A5 A(11,5,12) 128.9651 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.3579 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2443 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.3679 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.1991 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5519 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2474 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4409 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.8312 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.7259 -DE/DX = 0.0 ! ! A15 A(5,12,13) 111.3027 -DE/DX = 0.0 ! ! A16 A(5,12,44) 109.0032 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.9483 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.8565 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.885 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.7325 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8171 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.5978 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.3481 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.4551 -DE/DX = 0.0 ! ! A25 A(12,13,26) 108.9897 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.5957 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.1423 -DE/DX = 0.0 ! ! A28 A(13,14,16) 109.6729 -DE/DX = 0.0 ! ! A29 A(13,14,35) 108.291 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.6656 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.3948 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.6246 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.0928 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.5062 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.4843 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.7246 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.5517 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.4245 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.5635 -DE/DX = 0.0 ! ! A40 A(1,16,14) 123.5287 -DE/DX = 0.0 ! ! A41 A(8,16,14) 122.9077 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.3807 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.7841 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8178 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0446 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.3891 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.5625 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2151 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.7157 -DE/DX = 0.0 ! ! A50 A(21,20,25) 119.0691 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.7194 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2038 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.0674 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.6662 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.404 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9274 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.8902 -DE/DX = 0.0 ! ! A58 A(19,23,24) 119.9431 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.1663 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.6436 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9262 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.4299 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.7329 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3226 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.9425 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.3316 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.423 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.2097 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9662 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.6053 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4278 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.6256 -DE/DX = 0.0 ! ! A73 A(3,28,29) 119.0024 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.3718 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.2137 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.351 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4353 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.3098 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4242 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.266 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3598 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.7083 -DE/DX = 0.0 ! ! A83 A(26,31,30) 122.9288 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 180.001 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0228 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0436 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.9395 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4263 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.1845 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 73.6528 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -47.2542 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -167.992 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.4823 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 175.4103 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.5702 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) 179.9061 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -174.9799 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 5.4965 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -89.002 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 148.4194 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 31.03 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 84.8549 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -37.7237 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -155.1131 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.2568 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.2905 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0684 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6072 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.3782 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.8788 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.5056 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) 179.5979 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.855 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.8015 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.1987 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 175.7921 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -63.1367 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.7036 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.703 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 58.3683 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -64.0803 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 57.5132 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 178.5844 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -59.6385 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.7905 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -179.8249 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 179.2397 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.3313 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.0533 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 59.1465 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -179.4245 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.0399 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -1.9675 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.734 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 116.9217 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.8448 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -122.7067 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.5269 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.6438 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.7606 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.2438 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -63.7894 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 56.3273 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 176.3229 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.1741 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.7092 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.2864 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 133.9759 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.1379 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -103.7116 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.1746 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 15.7982 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.3155 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.8044 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.9077 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.6638 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.624 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 163.566 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -16.3111 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -17.1804 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 162.9425 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.5131 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.611 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.609 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.2669 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.707 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.22 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4133 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.9003 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3925 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8207 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.496 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.9322 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8094 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0246 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3785 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4064 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.998 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.2231 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2173 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.9922 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0052 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.489 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7686 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2847 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -177.8213 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.8647 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0588 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.7448 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.5835 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 177.7596 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.4159 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.0727 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.8613 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0005 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.1779 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.683 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9094 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0606 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0491 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.921 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0359 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.973 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9338 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0033 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.3787 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0254 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.5597 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.9131 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995284 7.984992 6.707000 2 9 0 -2.013257 10.796956 2.824106 3 9 0 2.465004 9.474909 0.055339 4 8 0 1.049349 8.394185 4.508634 5 7 0 1.082630 11.161257 5.094713 6 7 0 2.109828 10.877148 5.921979 7 7 0 2.698295 12.493218 4.451689 8 7 0 -0.529510 7.361454 6.476906 9 7 0 3.814723 4.262539 11.911969 10 6 0 3.050883 11.702720 5.498306 11 6 0 1.451407 12.117204 4.223884 12 6 0 -0.144338 10.404385 5.144986 13 6 0 -0.083829 9.167762 4.205479 14 6 0 -1.387560 8.322385 4.373126 15 6 0 -1.376795 7.100107 3.447923 16 6 0 -1.519751 7.874608 5.800606 17 6 0 -2.201347 7.297035 8.062449 18 6 0 -0.888213 7.035640 7.764944 19 6 0 3.015739 4.734964 11.210633 20 6 0 0.111599 6.450096 8.664308 21 6 0 -0.089918 6.416682 10.052584 22 6 0 0.857136 5.851884 10.892020 23 6 0 2.034204 5.314804 10.349165 24 6 0 2.251425 5.349820 8.964343 25 6 0 1.294777 5.913935 8.134132 26 6 0 0.063573 9.644276 2.769433 27 6 0 1.204420 9.322827 2.034225 28 6 0 1.351657 9.799484 0.739532 29 6 0 0.395582 10.598720 0.128777 30 6 0 -0.747997 10.925732 0.851695 31 6 0 -0.893004 10.448035 2.145213 32 1 0 4.024828 11.739400 5.967470 33 1 0 0.788539 12.504021 3.463088 34 1 0 0.848973 7.941035 5.352919 35 1 0 -2.242250 8.957266 4.125858 36 1 0 -2.739491 7.104877 8.980149 37 1 0 -0.985597 6.851368 10.484965 38 1 0 0.697375 5.831391 11.965103 39 1 0 3.163180 4.933155 8.548629 40 1 0 1.454067 5.936131 7.061427 41 1 0 1.973104 8.705233 2.482056 42 1 0 0.544974 10.954414 -0.884949 43 1 0 -1.528243 11.547348 0.425290 44 1 0 -0.975344 11.056835 4.874954 45 1 0 -0.275453 10.079371 6.178278 46 1 0 -0.498779 6.482916 3.651681 47 1 0 -2.274106 6.495436 3.601928 48 1 0 -1.346562 7.413056 2.401010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893709 0.000000 3 F 8.733797 5.428508 0.000000 4 O 4.621613 4.241520 4.796236 0.000000 5 N 5.414565 3.856538 5.490904 2.828654 0.000000 6 N 5.919713 5.157817 6.042341 3.047501 1.349156 7 N 7.604431 5.265458 5.337837 4.418635 2.190427 8 N 2.553779 5.229448 7.393939 2.726430 4.352925 9 N 9.344761 12.619557 13.021913 8.917801 10.076290 10 C 7.199901 5.798039 5.910354 3.991489 2.080886 11 C 6.558514 3.963121 5.038439 3.755476 1.344683 12 C 4.052314 3.005571 5.794575 2.422959 1.442509 13 C 4.016607 2.878395 4.880015 1.405139 2.474952 14 C 2.854046 2.985710 5.900326 2.441730 3.831674 15 C 3.744878 3.802753 5.648782 2.947189 5.025300 16 C 1.735205 4.200384 7.172679 2.922229 4.251204 17 C 1.714895 6.302782 9.520072 4.939672 5.875727 18 C 2.541705 6.310714 8.753977 4.025338 5.294816 19 C 8.183996 11.505319 12.133053 7.885009 9.079572 20 C 3.979910 7.584073 9.423500 4.682785 5.989987 21 C 4.700392 8.668156 10.762216 5.995317 6.961778 22 C 6.075004 9.888586 11.538856 6.873707 7.864417 23 C 6.759513 10.151967 11.111027 6.675652 7.918066 24 C 6.290285 9.249936 9.819996 5.528697 7.079048 25 C 4.972988 7.936206 8.906002 4.399558 6.067740 26 C 5.254928 2.375896 3.627928 2.357817 2.957472 27 C 6.423562 3.626350 2.351210 2.647475 3.572289 28 C 7.602563 4.082040 1.346480 4.033905 4.571041 29 C 7.848730 3.620304 2.356024 4.946770 5.044701 30 C 6.926966 2.346885 3.614200 4.797122 4.627080 31 C 5.594289 1.355584 4.073177 3.684670 3.620962 32 H 7.995277 6.872219 6.520296 4.708730 3.122896 33 H 6.727697 3.342518 4.857861 4.248758 2.133473 34 H 4.076001 4.769019 5.747059 0.978935 3.238997 35 H 2.859139 2.265272 6.244623 3.361279 4.105007 36 H 2.450967 7.214966 10.599814 6.001006 6.794074 37 H 4.426845 8.678278 11.294543 6.499062 7.204687 38 H 6.776531 10.749985 12.579436 7.892447 8.703916 39 H 7.115616 9.692772 9.656653 5.724384 7.419399 40 H 4.911230 7.321533 7.913925 3.566873 5.595344 41 H 6.561539 4.514795 2.592937 2.248799 3.694724 42 H 8.887553 4.508484 2.599922 5.991653 6.007348 43 H 7.369021 2.559813 4.514188 5.767159 5.363697 44 H 4.107648 2.313174 6.129206 3.365007 2.072307 45 H 3.473248 3.845174 6.735419 2.717106 2.046700 46 H 4.221818 4.646447 5.538024 2.604615 5.144908 47 H 3.518573 4.379055 6.626818 3.933538 5.938516 48 H 4.646176 3.474806 4.927620 3.338425 5.215939 6 7 8 9 10 6 N 0.000000 7 N 2.262681 0.000000 8 N 4.431044 6.391809 0.000000 9 N 9.085136 11.164509 7.616794 0.000000 10 C 1.321610 1.358164 5.711695 9.852656 0.000000 11 C 2.203357 1.322124 5.622926 11.242227 2.086688 12 C 2.430738 3.595059 3.343919 9.959342 3.466979 13 C 3.268104 4.342751 2.936114 9.932266 4.233654 14 C 4.599727 5.839198 2.466887 10.018995 5.691439 15 C 5.704694 6.833707 3.156094 10.326845 6.707641 16 C 4.712093 6.398675 1.304333 8.879888 5.969633 17 C 5.998754 8.002774 2.305024 7.760159 7.319208 18 C 5.209794 7.322968 1.376178 6.856057 6.514274 19 C 8.155793 10.294396 6.471121 1.163372 9.010080 20 C 5.577820 7.807462 2.454856 5.389419 6.800957 21 C 6.465024 8.721722 3.724421 4.831549 7.651685 22 C 7.178010 9.432658 4.867732 3.509080 8.254512 23 C 7.109526 9.314014 5.075016 2.592271 8.085168 24 C 6.310894 8.461198 4.238822 3.509214 7.280926 25 C 5.494672 7.669238 2.858274 4.832110 6.598600 26 C 3.955462 4.229446 4.394130 11.252564 4.539599 27 C 4.283726 4.257602 5.156638 11.401317 4.590553 28 C 5.347330 4.780141 6.511547 12.710146 5.399593 29 C 6.047921 5.251588 7.185710 13.808741 6.091081 30 C 5.820421 5.224356 6.662943 13.694751 6.051957 31 C 4.844079 4.732867 5.331292 12.482491 5.326510 32 H 2.100660 2.150703 6.337817 9.554301 1.081679 33 H 3.230893 2.150493 6.104618 12.184557 3.146808 34 H 3.245666 4.995456 1.870688 8.083820 4.361172 35 H 5.084544 6.084251 3.317759 10.924785 6.118691 36 H 6.862823 8.894419 3.349041 7.722187 8.172627 37 H 6.827108 9.044443 4.066047 5.637504 8.043355 38 H 7.998377 10.238897 5.828091 3.490270 9.046047 39 H 6.583304 8.611364 4.881048 3.490887 7.425907 40 H 5.112926 7.166186 2.511531 5.648129 6.184393 41 H 4.070502 4.330611 4.901800 10.585479 4.386833 42 H 6.984913 5.956880 8.262009 14.806539 6.898223 43 H 6.625581 5.913560 7.425715 14.613677 6.835790 44 H 3.262949 3.967111 4.052266 10.891593 4.125074 45 H 2.528182 4.201303 2.746052 9.134566 3.763261 46 H 5.591812 6.854562 2.958829 9.579600 6.576966 47 H 6.618226 7.837107 3.472622 10.541179 7.685542 48 H 6.028581 6.809860 4.157303 11.270447 6.879824 11 12 13 14 15 11 C 0.000000 12 C 2.515667 0.000000 13 C 3.325131 1.554211 0.000000 14 C 4.741588 2.544817 1.562845 0.000000 15 C 5.811378 3.913723 2.553596 1.532997 0.000000 16 C 5.414190 2.953197 2.505704 1.501892 2.481009 17 C 7.163185 4.732705 4.781184 3.914677 4.691750 18 C 6.620817 4.331971 4.226437 3.661897 4.345059 19 C 10.283932 8.883720 8.850378 8.888764 9.227563 20 C 7.323152 5.299767 5.225424 4.916013 5.463378 21 C 8.297311 6.323706 6.461975 6.129586 6.763481 22 C 9.169047 7.399771 7.522652 7.323798 7.871663 23 C 9.172315 7.598247 7.554881 7.514456 7.902491 24 C 8.301172 6.773167 6.532754 6.569447 6.830693 25 C 7.334516 5.583027 5.284152 5.209677 5.523120 26 C 3.186987 2.502848 1.520204 2.534762 3.001301 27 C 3.558673 3.558898 2.529422 3.631763 3.688048 28 C 4.185987 4.691688 3.804271 4.784155 4.697497 29 C 4.493380 5.048924 4.347065 5.135737 5.137932 30 C 4.198648 4.366756 3.844404 4.425713 4.665962 31 C 3.550107 3.092094 2.557061 3.118745 3.624877 32 H 3.131345 4.454289 5.157421 6.596353 7.553059 33 H 1.080664 2.847370 3.527435 4.801006 5.821615 34 H 4.367841 2.664206 1.921353 2.471337 3.047985 35 H 4.861884 2.744815 2.170122 1.093028 2.158158 36 H 8.081405 5.685952 5.839993 4.953252 5.697586 37 H 8.536342 6.468927 6.753577 6.299209 7.052295 38 H 10.000324 8.254377 8.482536 8.257731 8.857436 39 H 8.558279 7.242846 6.880255 7.044923 7.164095 40 H 6.801273 5.117904 4.578756 4.582142 4.735613 41 H 3.866223 3.802877 2.723067 3.875150 3.838119 42 H 5.317319 6.094080 5.431388 6.189477 6.109228 43 H 4.861314 5.049465 4.694528 5.099568 5.379332 44 H 2.727159 1.090495 2.193534 2.810510 4.225314 45 H 3.309753 1.091108 2.181671 2.753608 4.188534 46 H 5.989645 4.211117 2.772593 2.166578 1.092407 47 H 6.772780 4.711350 3.507551 2.172200 1.092936 48 H 5.768926 4.233532 2.815954 2.172050 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.431891 0.000000 18 C 2.227404 1.371552 0.000000 19 C 7.726345 6.610087 5.692690 0.000000 20 C 3.590449 2.535598 1.466745 4.226047 0.000000 21 C 4.716915 3.032126 2.500736 3.716767 1.403224 22 C 5.971892 4.410130 3.771753 2.451243 2.424125 23 C 6.314473 5.205593 4.263801 1.428899 2.797149 24 C 5.532228 4.942897 3.760036 2.451131 2.424764 25 C 4.148632 3.760450 2.481929 3.717060 1.403020 26 C 3.850539 6.217349 5.715419 10.201494 6.704822 27 C 4.868683 7.214053 6.515480 10.418053 7.307861 28 C 6.128997 8.515351 7.874787 11.749999 8.692423 29 C 6.577152 8.977099 8.523773 12.808449 9.494578 30 C 5.864869 8.202112 7.933819 12.641159 9.044730 31 C 4.514116 6.830391 6.574636 11.406107 7.713063 32 H 6.760681 7.930245 7.035214 8.807448 7.110768 33 H 5.676589 7.563481 7.156861 11.195674 8.010053 34 H 2.411574 4.130464 3.107317 7.020439 3.705659 35 H 2.121070 4.272563 4.332322 9.781018 5.694211 36 H 3.491382 1.081063 2.215569 6.611673 2.942314 37 H 4.824474 2.746861 2.727994 4.584371 2.163250 38 H 6.862317 5.077539 4.648187 2.673236 3.408985 39 H 6.175242 5.882384 4.631241 2.673440 3.409786 40 H 3.767088 4.026929 2.681443 4.593204 2.153046 41 H 4.889044 7.109842 6.235671 9.645630 6.838939 42 H 7.644930 10.048614 9.603722 13.823507 10.567167 43 H 6.510232 8.766095 8.639194 13.541786 9.826112 44 H 3.358539 5.079301 4.952741 9.799777 6.063224 45 H 2.559667 3.873055 3.486730 8.044826 4.416083 46 H 2.756278 4.797541 4.168464 8.517331 5.049759 47 H 2.702842 4.532561 4.420772 9.432609 5.596547 48 H 3.435154 5.726780 5.396695 10.188783 6.502494 21 22 23 24 25 21 C 0.000000 22 C 1.385842 0.000000 23 C 2.411222 1.403081 0.000000 24 C 2.793626 2.431470 1.402192 0.000000 25 C 2.418800 2.793085 2.410825 1.386597 0.000000 26 C 7.967761 8.999355 8.948746 7.848946 6.649158 27 C 8.626417 9.519904 9.267740 8.056521 6.988389 28 C 10.012714 10.904178 10.626536 9.394499 8.353493 29 C 10.779940 11.772547 11.621582 10.443291 9.318877 30 C 10.267471 11.363472 11.376514 10.290888 9.073308 31 C 8.911974 10.034651 10.110560 9.076330 7.823785 32 H 7.870871 8.303512 8.027283 7.276877 6.788494 33 H 9.013815 9.972195 10.032676 9.142562 8.093465 34 H 5.029117 5.919987 5.767524 4.660863 3.470306 35 H 6.798028 8.064151 8.383623 7.524475 6.151316 36 H 2.940063 4.261568 5.278895 5.290531 4.290619 37 H 1.085424 2.135492 3.390969 3.878820 3.406656 38 H 2.149447 1.085104 2.159915 3.413436 3.878149 39 H 3.878838 3.413706 2.159206 1.085231 2.150503 40 H 3.400271 3.877740 3.395854 2.144907 1.084694 41 H 8.173520 8.950669 8.566805 7.304540 6.340145 42 H 11.858488 12.838624 12.658133 11.460018 10.359173 43 H 11.003514 12.152398 12.248222 11.207617 9.956457 44 H 7.008770 8.164226 8.485003 7.726911 6.498086 45 H 5.334788 6.432244 6.740320 6.042841 4.862289 46 H 6.414290 7.393187 7.255121 6.088670 4.861373 47 H 6.810863 7.960168 8.092011 7.109737 5.797926 48 H 7.817832 8.910151 8.888498 7.764006 6.487891 26 27 28 29 30 26 C 0.000000 27 C 1.394773 0.000000 28 C 2.409097 1.387484 0.000000 29 C 2.827411 2.431636 1.387760 0.000000 30 C 2.445096 2.789196 2.385280 1.391876 0.000000 31 C 1.396682 2.382772 2.726732 2.397744 1.386510 32 H 5.505318 5.409708 6.183887 6.968709 7.043654 33 H 3.030656 3.512066 3.879354 3.860339 3.416330 34 H 3.192536 3.612399 4.998987 5.878819 5.632029 35 H 2.762008 4.048221 5.009261 5.062527 4.102169 36 H 7.271775 8.289729 9.586771 10.019102 9.199823 37 H 8.272274 9.072998 10.446416 11.099591 10.462159 38 H 9.974976 10.538954 11.924231 12.763899 12.310534 39 H 8.074734 8.095889 9.377887 10.519131 10.509570 40 H 5.839951 6.066696 7.409612 8.421506 8.264743 41 H 2.147253 1.082982 2.149412 3.407607 3.872090 42 H 3.911869 3.408596 2.150242 1.084656 2.165301 43 H 3.413293 3.873580 3.383431 2.165392 1.084903 44 H 2.740053 3.978429 4.908929 4.961401 4.031809 45 H 3.453184 4.464926 5.683818 6.108721 5.414066 46 H 3.329985 3.685396 4.785849 5.490954 5.257437 47 H 4.009112 4.748892 5.679454 6.002245 5.433260 48 H 2.665062 3.207688 3.966854 4.283289 3.885557 31 32 33 34 35 31 C 0.000000 32 H 6.361002 0.000000 33 H 2.965039 4.162949 0.000000 34 H 4.428195 4.989119 4.939227 0.000000 35 H 2.822376 7.099864 4.712156 3.477652 0.000000 36 H 7.829596 8.735620 8.487386 5.170399 5.219458 37 H 9.082733 8.330965 9.187317 5.557959 6.815587 38 H 10.966902 9.052520 10.808171 6.942230 8.936792 39 H 9.373914 7.330061 9.424419 4.961396 8.060586 40 H 7.073555 6.440767 7.518521 2.702735 5.604247 41 H 3.371261 5.056071 4.098343 3.176402 4.531535 42 H 3.392062 7.725363 4.622341 6.934254 6.071689 43 H 2.137792 7.847882 3.938390 6.552724 4.573022 44 H 2.798017 5.163449 2.683095 3.642086 2.564056 45 H 4.096693 4.614386 3.792528 2.553044 3.056115 46 H 4.259933 7.311397 6.160070 2.614719 3.063811 47 H 4.433114 8.530622 6.745529 3.861263 2.517166 48 H 3.079325 7.764581 5.621796 3.716571 2.482326 36 37 38 39 40 36 H 0.000000 37 H 2.324840 0.000000 38 H 4.726919 2.462429 0.000000 39 H 6.304293 4.963999 4.308053 0.000000 40 H 4.757457 4.302352 4.962821 2.477659 0.000000 41 H 8.185042 8.731396 9.990728 7.242110 5.376613 42 H 11.087237 12.184112 13.834466 11.493605 9.442167 43 H 9.715364 11.115023 13.068773 11.478050 9.187941 44 H 5.965134 7.011296 8.965125 8.253649 6.074892 45 H 4.771748 5.428799 7.244244 6.627692 4.575766 46 H 5.813793 6.860504 8.424266 6.308074 3.967235 47 H 5.432612 7.011643 8.900189 7.514962 5.116663 48 H 6.732035 8.111480 9.907130 8.017537 5.634210 41 42 43 44 45 41 H 0.000000 42 H 4.293611 0.000000 43 H 4.956545 2.523198 0.000000 44 H 4.466468 5.958048 4.510633 0.000000 45 H 4.539420 7.164355 6.068057 1.773115 0.000000 46 H 3.523765 6.454823 6.092444 4.758597 4.400916 47 H 4.916920 6.925443 6.014080 4.910574 4.845285 48 H 3.563210 5.188126 4.585723 4.419878 4.745974 46 47 48 46 H 0.000000 47 H 1.776068 0.000000 48 H 1.774281 1.773293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326839 0.0737405 0.0661749 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01819 -24.77239 -24.76047 -19.19262 -14.46412 Alpha occ. eigenvalues -- -14.39606 -14.39583 -14.38026 -14.36547 -10.30866 Alpha occ. eigenvalues -- -10.30476 -10.30002 -10.29951 -10.27771 -10.27088 Alpha occ. eigenvalues -- -10.26650 -10.26599 -10.26165 -10.26002 -10.25751 Alpha occ. eigenvalues -- -10.25324 -10.24606 -10.24560 -10.24429 -10.24385 Alpha occ. eigenvalues -- -10.23701 -10.23605 -10.23452 -10.23391 -10.23040 Alpha occ. eigenvalues -- -10.20782 -8.03462 -5.98108 -5.97735 -5.97473 Alpha occ. eigenvalues -- -1.25662 -1.24759 -1.10821 -1.05969 -1.00988 Alpha occ. eigenvalues -- -0.93530 -0.92891 -0.90181 -0.89959 -0.86685 Alpha occ. eigenvalues -- -0.84755 -0.83596 -0.82098 -0.79691 -0.78655 Alpha occ. eigenvalues -- -0.77581 -0.75934 -0.75116 -0.69187 -0.67923 Alpha occ. eigenvalues -- -0.66311 -0.64941 -0.64488 -0.64311 -0.62151 Alpha occ. eigenvalues -- -0.61034 -0.60796 -0.57877 -0.57610 -0.55910 Alpha occ. eigenvalues -- -0.55260 -0.54976 -0.53762 -0.52979 -0.51539 Alpha occ. eigenvalues -- -0.50300 -0.49419 -0.49232 -0.48481 -0.47761 Alpha occ. eigenvalues -- -0.47525 -0.47286 -0.46133 -0.45638 -0.45380 Alpha occ. eigenvalues -- -0.44885 -0.44625 -0.44331 -0.43743 -0.43626 Alpha occ. eigenvalues -- -0.42823 -0.42019 -0.41708 -0.41131 -0.39547 Alpha occ. eigenvalues -- -0.39525 -0.38999 -0.38967 -0.38149 -0.37821 Alpha occ. eigenvalues -- -0.37393 -0.36936 -0.36588 -0.35758 -0.35271 Alpha occ. eigenvalues -- -0.34809 -0.34382 -0.31485 -0.31128 -0.30111 Alpha occ. eigenvalues -- -0.29822 -0.29726 -0.29257 -0.28371 -0.27664 Alpha occ. eigenvalues -- -0.26919 -0.25366 -0.24370 Alpha virt. eigenvalues -- -0.06836 -0.03699 -0.02376 -0.01862 -0.00400 Alpha virt. eigenvalues -- 0.00855 0.01253 0.02973 0.03068 0.05340 Alpha virt. eigenvalues -- 0.08134 0.08928 0.10009 0.10359 0.10936 Alpha virt. eigenvalues -- 0.12047 0.12821 0.13505 0.13695 0.14359 Alpha virt. eigenvalues -- 0.15183 0.15239 0.15769 0.16133 0.17050 Alpha virt. eigenvalues -- 0.17220 0.17372 0.17709 0.18267 0.18369 Alpha virt. eigenvalues -- 0.18722 0.19605 0.20010 0.20549 0.21366 Alpha virt. eigenvalues -- 0.22437 0.22863 0.23345 0.23857 0.24670 Alpha virt. eigenvalues -- 0.25129 0.26050 0.26583 0.27114 0.28230 Alpha virt. eigenvalues -- 0.28598 0.29936 0.30313 0.30857 0.31750 Alpha virt. eigenvalues -- 0.32700 0.33162 0.33980 0.34977 0.36477 Alpha virt. eigenvalues -- 0.37236 0.38769 0.39352 0.39908 0.40514 Alpha virt. eigenvalues -- 0.43407 0.43449 0.44762 0.46402 0.47851 Alpha virt. eigenvalues -- 0.48985 0.49490 0.50230 0.50760 0.51438 Alpha virt. eigenvalues -- 0.51907 0.53020 0.53291 0.53313 0.54090 Alpha virt. eigenvalues -- 0.54120 0.54983 0.55312 0.55865 0.56274 Alpha virt. eigenvalues -- 0.56720 0.57188 0.57661 0.58183 0.58647 Alpha virt. eigenvalues -- 0.58736 0.59119 0.59421 0.59951 0.60023 Alpha virt. eigenvalues -- 0.60230 0.60988 0.61348 0.61990 0.62429 Alpha virt. eigenvalues -- 0.63529 0.63812 0.65128 0.65495 0.65688 Alpha virt. eigenvalues -- 0.65887 0.66335 0.67076 0.67738 0.68847 Alpha virt. eigenvalues -- 0.70308 0.70406 0.70963 0.71831 0.72672 Alpha virt. eigenvalues -- 0.73148 0.73933 0.74489 0.75352 0.76863 Alpha virt. eigenvalues -- 0.76996 0.77903 0.78319 0.78625 0.78976 Alpha virt. eigenvalues -- 0.79397 0.79783 0.80075 0.80704 0.81542 Alpha virt. eigenvalues -- 0.82153 0.82304 0.82599 0.82931 0.84041 Alpha virt. eigenvalues -- 0.84208 0.84403 0.85234 0.85581 0.86435 Alpha virt. eigenvalues -- 0.86930 0.87178 0.87921 0.88406 0.88641 Alpha virt. eigenvalues -- 0.89343 0.89701 0.90371 0.90989 0.92022 Alpha virt. eigenvalues -- 0.92497 0.92832 0.93769 0.94549 0.94964 Alpha virt. eigenvalues -- 0.96107 0.96531 0.96767 0.98281 0.99135 Alpha virt. eigenvalues -- 1.00628 1.00915 1.01891 1.02284 1.02542 Alpha virt. eigenvalues -- 1.04423 1.05926 1.06864 1.09414 1.10236 Alpha virt. eigenvalues -- 1.10744 1.10978 1.11841 1.12335 1.13416 Alpha virt. eigenvalues -- 1.13972 1.15403 1.16648 1.17571 1.18201 Alpha virt. eigenvalues -- 1.19196 1.20194 1.20763 1.21101 1.22051 Alpha virt. eigenvalues -- 1.22744 1.23829 1.25179 1.26699 1.27104 Alpha virt. eigenvalues -- 1.28491 1.29061 1.29478 1.30812 1.31104 Alpha virt. eigenvalues -- 1.32705 1.33378 1.34745 1.35198 1.35792 Alpha virt. eigenvalues -- 1.36539 1.36860 1.37274 1.37668 1.37759 Alpha virt. eigenvalues -- 1.38330 1.39179 1.40642 1.41003 1.42205 Alpha virt. eigenvalues -- 1.43198 1.43550 1.44340 1.45657 1.47077 Alpha virt. eigenvalues -- 1.47346 1.48505 1.49431 1.50220 1.50987 Alpha virt. eigenvalues -- 1.51256 1.51880 1.52465 1.53943 1.54670 Alpha virt. eigenvalues -- 1.55888 1.56810 1.59856 1.60843 1.63096 Alpha virt. eigenvalues -- 1.64003 1.66486 1.66842 1.68522 1.69742 Alpha virt. eigenvalues -- 1.70568 1.73440 1.74782 1.75442 1.75998 Alpha virt. eigenvalues -- 1.76550 1.77139 1.77800 1.79126 1.79998 Alpha virt. eigenvalues -- 1.80255 1.80824 1.81759 1.82126 1.83245 Alpha virt. eigenvalues -- 1.83443 1.84518 1.85361 1.86029 1.87106 Alpha virt. eigenvalues -- 1.87435 1.88365 1.88776 1.90009 1.90742 Alpha virt. eigenvalues -- 1.91517 1.92362 1.92606 1.93194 1.93668 Alpha virt. eigenvalues -- 1.94173 1.94298 1.94934 1.95801 1.96324 Alpha virt. eigenvalues -- 1.96545 1.97156 1.97475 1.98207 1.98924 Alpha virt. eigenvalues -- 2.00489 2.00743 2.02569 2.03252 2.05081 Alpha virt. eigenvalues -- 2.05331 2.06217 2.06642 2.07566 2.08098 Alpha virt. eigenvalues -- 2.09610 2.09976 2.10425 2.11164 2.11519 Alpha virt. eigenvalues -- 2.12028 2.13609 2.14626 2.15513 2.16569 Alpha virt. eigenvalues -- 2.17238 2.18404 2.21129 2.22719 2.22987 Alpha virt. eigenvalues -- 2.23370 2.24415 2.25095 2.26548 2.26646 Alpha virt. eigenvalues -- 2.27810 2.28058 2.28885 2.29595 2.30260 Alpha virt. eigenvalues -- 2.30676 2.32131 2.32482 2.33023 2.33651 Alpha virt. eigenvalues -- 2.35220 2.35731 2.36213 2.36992 2.37472 Alpha virt. eigenvalues -- 2.39161 2.39800 2.40317 2.40616 2.41415 Alpha virt. eigenvalues -- 2.41589 2.43843 2.44708 2.45439 2.45626 Alpha virt. eigenvalues -- 2.47767 2.48904 2.49277 2.50077 2.50428 Alpha virt. eigenvalues -- 2.51222 2.51922 2.52566 2.53636 2.54331 Alpha virt. eigenvalues -- 2.56120 2.56968 2.57562 2.57975 2.58801 Alpha virt. eigenvalues -- 2.59281 2.60045 2.61655 2.62314 2.63351 Alpha virt. eigenvalues -- 2.63579 2.64412 2.65435 2.65719 2.66037 Alpha virt. eigenvalues -- 2.67080 2.68670 2.68881 2.70315 2.71376 Alpha virt. eigenvalues -- 2.72263 2.73338 2.74798 2.75419 2.75973 Alpha virt. eigenvalues -- 2.78011 2.78363 2.80139 2.81716 2.82262 Alpha virt. eigenvalues -- 2.83393 2.83521 2.84808 2.87074 2.88538 Alpha virt. eigenvalues -- 2.90293 2.91344 2.92119 2.93996 2.94886 Alpha virt. eigenvalues -- 2.96336 2.97308 3.02761 3.04481 3.05323 Alpha virt. eigenvalues -- 3.06132 3.07015 3.08312 3.09120 3.13466 Alpha virt. eigenvalues -- 3.15251 3.17926 3.18530 3.19600 3.22134 Alpha virt. eigenvalues -- 3.23829 3.25717 3.26799 3.30030 3.33902 Alpha virt. eigenvalues -- 3.36488 3.37047 3.39104 3.40307 3.46547 Alpha virt. eigenvalues -- 3.47874 3.48494 3.48995 3.50481 3.52085 Alpha virt. eigenvalues -- 3.53365 3.58323 3.59846 3.78334 3.79610 Alpha virt. eigenvalues -- 3.84120 3.96700 4.03888 4.06407 4.07788 Alpha virt. eigenvalues -- 4.10858 4.12281 4.13808 4.16211 4.16852 Alpha virt. eigenvalues -- 4.19137 4.23868 4.27034 4.27995 4.31667 Alpha virt. eigenvalues -- 4.34652 4.40046 4.41514 4.43304 4.44916 Alpha virt. eigenvalues -- 4.46889 4.48321 4.54030 4.64613 4.65752 Alpha virt. eigenvalues -- 4.69821 4.76308 4.87738 4.91580 5.31399 Alpha virt. eigenvalues -- 5.78714 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.266654 -0.000061 0.000000 -0.000490 -0.000014 -0.000002 2 F -0.000061 9.099179 0.000000 0.000018 -0.000091 -0.000001 3 F 0.000000 0.000000 9.096316 0.000000 -0.000000 -0.000000 4 O -0.000490 0.000018 0.000000 8.249385 -0.003649 0.003665 5 N -0.000014 -0.000091 -0.000000 -0.003649 6.726479 0.290620 6 N -0.000002 -0.000001 -0.000000 0.003665 0.290620 6.795319 7 N -0.000000 -0.000000 0.000000 -0.000056 -0.076745 -0.069042 8 N -0.081321 -0.000000 0.000000 -0.022623 -0.000009 -0.000030 9 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000400 -0.117343 0.468010 11 C 0.000000 -0.000002 -0.000002 0.000698 0.379243 -0.107617 12 C 0.001541 -0.006163 0.000000 -0.059761 0.244620 -0.052780 13 C 0.001193 0.001493 -0.000032 0.231002 -0.054994 -0.002534 14 C -0.056643 -0.007466 0.000000 -0.044299 0.003955 0.000001 15 C 0.001036 -0.000115 -0.000000 -0.005808 -0.000100 0.000000 16 C 0.314644 0.000278 -0.000000 -0.010604 0.000054 -0.000036 17 C 0.312737 -0.000000 0.000000 -0.000052 0.000000 0.000001 18 C -0.082897 0.000000 0.000000 0.000524 -0.000000 -0.000002 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003362 0.000000 -0.000000 0.000122 -0.000000 -0.000004 21 C 0.000249 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000017 -0.000000 0.000000 -0.000002 0.000000 0.000000 25 C 0.000032 -0.000000 -0.000000 -0.000155 0.000000 0.000003 26 C -0.000237 -0.060960 0.003603 -0.051616 -0.004856 -0.000011 27 C 0.000004 0.002928 -0.037920 -0.008416 0.000625 0.000073 28 C 0.000000 -0.000065 0.284101 0.000780 -0.000024 0.000002 29 C 0.000000 0.002939 -0.042901 -0.000007 0.000023 0.000000 30 C -0.000001 -0.042830 0.003308 -0.000059 0.000001 0.000001 31 C -0.000022 0.280420 0.000108 0.003060 -0.001405 -0.000013 32 H 0.000000 -0.000000 -0.000000 0.000004 0.005336 -0.047675 33 H -0.000000 0.000019 -0.000000 0.000021 -0.042088 0.003141 34 H 0.001136 0.000002 0.000000 0.282151 -0.000517 0.002157 35 H -0.001973 0.015953 -0.000000 0.003353 0.000013 -0.000002 36 H -0.028036 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000054 -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 0.000026 -0.000000 0.000000 0.000169 0.000000 -0.000004 41 H 0.000001 -0.000015 -0.000782 0.015947 -0.000076 0.000031 42 H -0.000000 -0.000018 -0.000989 0.000000 0.000000 -0.000000 43 H 0.000000 0.000040 -0.000017 0.000000 -0.000000 0.000000 44 H 0.000159 0.013925 -0.000000 0.003261 -0.032952 0.002926 45 H -0.001114 0.000132 -0.000000 -0.002124 -0.032570 0.004650 46 H 0.000098 -0.000005 0.000000 0.011648 -0.000001 -0.000000 47 H 0.002322 -0.000003 0.000000 0.000168 0.000001 -0.000000 48 H -0.000230 0.000066 -0.000000 0.000026 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.081321 -0.000000 -0.000000 0.000000 0.001541 2 F -0.000000 -0.000000 0.000000 0.000000 -0.000002 -0.006163 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000002 0.000000 4 O -0.000056 -0.022623 -0.000000 0.000400 0.000698 -0.059761 5 N -0.076745 -0.000009 -0.000000 -0.117343 0.379243 0.244620 6 N -0.069042 -0.000030 -0.000000 0.468010 -0.107617 -0.052780 7 N 6.777956 0.000000 0.000000 0.452483 0.505230 0.005961 8 N 0.000000 6.980092 -0.000000 0.000000 -0.000003 -0.005789 9 N 0.000000 -0.000000 6.747692 -0.000000 -0.000000 0.000000 10 C 0.452483 0.000000 -0.000000 4.723984 -0.126587 0.008553 11 C 0.505230 -0.000003 -0.000000 -0.126587 4.715268 -0.038359 12 C 0.005961 -0.005789 0.000000 0.008553 -0.038359 5.084505 13 C 0.000042 -0.002518 0.000000 0.000372 -0.005281 0.332841 14 C -0.000000 -0.061654 0.000000 0.000007 0.000147 -0.071188 15 C 0.000000 -0.005231 -0.000000 -0.000000 -0.000001 0.005435 16 C -0.000000 0.398500 0.000000 0.000001 -0.000011 -0.007576 17 C 0.000000 -0.102720 -0.000000 0.000000 0.000000 -0.000091 18 C 0.000000 0.424719 -0.000000 -0.000000 -0.000000 -0.000020 19 C -0.000000 -0.000000 0.892975 -0.000000 -0.000000 0.000000 20 C -0.000000 -0.063853 0.000013 -0.000000 -0.000000 0.000028 21 C -0.000000 0.004623 -0.000091 -0.000000 -0.000000 0.000000 22 C 0.000000 -0.000130 -0.000066 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000009 -0.101213 -0.000000 -0.000000 0.000000 24 C 0.000000 0.000598 -0.000076 0.000000 0.000000 -0.000000 25 C 0.000000 -0.006967 -0.000091 0.000000 0.000000 -0.000005 26 C -0.000400 -0.000003 -0.000000 -0.000043 0.004275 -0.073952 27 C -0.000381 0.000001 -0.000000 0.000184 0.002734 -0.000010 28 C -0.000053 0.000000 0.000000 0.000006 0.000081 0.000012 29 C -0.000003 -0.000000 0.000000 -0.000001 -0.000111 0.000000 30 C 0.000010 0.000000 0.000000 -0.000002 -0.000632 -0.000096 31 C 0.000070 0.000005 0.000000 0.000002 -0.000447 -0.000552 32 H -0.041225 0.000000 0.000000 0.403998 0.006127 -0.000138 33 H -0.028495 0.000000 -0.000000 0.005537 0.389265 0.002324 34 H 0.000003 0.057876 0.000000 0.000018 0.000038 -0.001982 35 H 0.000000 0.004002 -0.000000 -0.000000 -0.000003 -0.001596 36 H 0.000000 0.003941 0.000000 0.000000 0.000000 -0.000000 37 H -0.000000 0.000029 -0.000000 0.000000 -0.000000 0.000000 38 H 0.000000 0.000001 0.000529 0.000000 0.000000 -0.000000 39 H 0.000000 -0.000000 0.000524 0.000000 0.000000 -0.000000 40 H -0.000000 0.009150 -0.000000 -0.000000 -0.000000 0.000008 41 H 0.000011 0.000005 -0.000000 0.000073 -0.000081 0.000466 42 H 0.000000 0.000000 0.000000 -0.000000 -0.000001 -0.000000 43 H 0.000000 0.000000 0.000000 -0.000000 -0.000005 0.000006 44 H 0.000104 0.000193 0.000000 -0.000223 -0.000977 0.369355 45 H -0.000207 0.002120 -0.000000 -0.000022 0.004079 0.378345 46 H 0.000000 0.004658 -0.000000 -0.000000 -0.000000 0.000438 47 H 0.000000 -0.000261 0.000000 -0.000000 0.000000 -0.000070 48 H -0.000000 0.000113 -0.000000 -0.000000 0.000001 0.000058 13 14 15 16 17 18 1 S 0.001193 -0.056643 0.001036 0.314644 0.312737 -0.082897 2 F 0.001493 -0.007466 -0.000115 0.000278 -0.000000 0.000000 3 F -0.000032 0.000000 -0.000000 -0.000000 0.000000 0.000000 4 O 0.231002 -0.044299 -0.005808 -0.010604 -0.000052 0.000524 5 N -0.054994 0.003955 -0.000100 0.000054 0.000000 -0.000000 6 N -0.002534 0.000001 0.000000 -0.000036 0.000001 -0.000002 7 N 0.000042 -0.000000 0.000000 -0.000000 0.000000 0.000000 8 N -0.002518 -0.061654 -0.005231 0.398500 -0.102720 0.424719 9 N 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 10 C 0.000372 0.000007 -0.000000 0.000001 0.000000 -0.000000 11 C -0.005281 0.000147 -0.000001 -0.000011 0.000000 -0.000000 12 C 0.332841 -0.071188 0.005435 -0.007576 -0.000091 -0.000020 13 C 4.939083 0.331436 -0.046110 -0.031450 -0.000056 0.000380 14 C 0.331436 5.199184 0.347970 0.317922 0.002869 0.004836 15 C -0.046110 0.347970 5.029161 -0.059567 -0.000035 0.000052 16 C -0.031450 0.317922 -0.059567 5.164833 -0.062844 -0.065073 17 C -0.000056 0.002869 -0.000035 -0.062844 5.437884 0.517561 18 C 0.000380 0.004836 0.000052 -0.065073 0.517561 4.677891 19 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000002 20 C -0.000032 -0.000102 0.000008 0.013232 -0.073408 0.354148 21 C -0.000000 0.000003 -0.000000 -0.000078 -0.016672 -0.046594 22 C 0.000000 -0.000000 -0.000000 0.000002 0.000200 0.006429 23 C -0.000000 0.000000 0.000000 0.000001 0.000001 0.000573 24 C 0.000000 -0.000000 -0.000000 -0.000017 -0.000192 0.006703 25 C 0.000010 -0.000028 -0.000004 -0.000019 0.009813 -0.044295 26 C 0.294360 -0.050100 -0.010414 0.006477 0.000001 0.000008 27 C -0.037234 0.001131 0.001051 -0.000106 -0.000000 -0.000000 28 C 0.004917 -0.000033 -0.000002 0.000001 0.000000 -0.000000 29 C -0.000161 0.000020 0.000013 0.000000 -0.000000 -0.000000 30 C 0.006452 -0.000160 -0.000129 -0.000001 0.000000 0.000000 31 C -0.056723 -0.004434 -0.002245 0.000150 0.000000 0.000000 32 H 0.000003 -0.000000 0.000000 -0.000000 -0.000000 0.000000 33 H -0.000293 0.000006 0.000000 0.000000 -0.000000 -0.000000 34 H -0.028860 -0.007607 0.000487 -0.007988 0.000561 0.000446 35 H -0.027293 0.372366 -0.032346 -0.035325 0.000019 0.000030 36 H 0.000001 -0.000041 0.000001 0.002206 0.366486 -0.006778 37 H 0.000000 0.000000 -0.000000 -0.000004 0.004577 -0.009427 38 H 0.000000 0.000000 -0.000000 -0.000000 0.000002 -0.000161 39 H 0.000000 -0.000000 -0.000000 -0.000000 0.000002 -0.000151 40 H -0.000037 0.000002 0.000002 -0.000143 0.000321 -0.011065 41 H -0.013541 0.000417 0.000052 -0.000009 0.000000 -0.000000 42 H 0.000006 -0.000000 0.000000 0.000000 0.000000 -0.000000 43 H -0.000126 -0.000001 0.000001 -0.000000 0.000000 -0.000000 44 H -0.030997 0.000996 -0.000117 0.000347 0.000001 -0.000014 45 H -0.033431 -0.009113 0.000017 0.005011 -0.000094 0.000782 46 H -0.006917 -0.034212 0.385900 -0.009447 -0.000006 0.000043 47 H 0.004709 -0.030693 0.385231 -0.003466 -0.000087 -0.000027 48 H -0.008764 -0.030358 0.383229 0.005738 0.000001 0.000000 19 20 21 22 23 24 1 S -0.000000 0.003362 0.000249 0.000002 -0.000001 0.000017 2 F 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 3 F 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000122 0.000000 -0.000000 0.000000 -0.000002 5 N -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 6 N -0.000000 -0.000004 -0.000000 0.000000 -0.000000 0.000000 7 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 8 N -0.000000 -0.063853 0.004623 -0.000130 -0.000009 0.000598 9 N 0.892975 0.000013 -0.000091 -0.000066 -0.101213 -0.000076 10 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 11 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 12 C 0.000000 0.000028 0.000000 -0.000000 0.000000 -0.000000 13 C 0.000000 -0.000032 -0.000000 0.000000 -0.000000 0.000000 14 C -0.000000 -0.000102 0.000003 -0.000000 0.000000 -0.000000 15 C 0.000000 0.000008 -0.000000 -0.000000 0.000000 -0.000000 16 C 0.000000 0.013232 -0.000078 0.000002 0.000001 -0.000017 17 C -0.000000 -0.073408 -0.016672 0.000200 0.000001 -0.000192 18 C -0.000002 0.354148 -0.046594 0.006429 0.000573 0.006703 19 C 4.659956 0.001082 0.005018 -0.040894 0.246089 -0.041173 20 C 0.001082 4.821165 0.539222 -0.031016 -0.021336 -0.032137 21 C 0.005018 0.539222 4.952364 0.508346 -0.041399 -0.047086 22 C -0.040894 -0.031016 0.508346 4.863403 0.532129 -0.031234 23 C 0.246089 -0.021336 -0.041399 0.532129 4.928296 0.530481 24 C -0.041173 -0.032137 -0.047086 -0.031234 0.530481 4.879114 25 C 0.004802 0.502418 -0.058297 -0.045306 -0.040172 0.495120 26 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 27 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 28 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 30 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 32 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 33 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 34 H -0.000000 -0.001038 -0.000009 -0.000000 -0.000000 0.000030 35 H -0.000000 0.000003 -0.000000 0.000000 0.000000 0.000000 36 H 0.000000 -0.004908 0.002366 0.000039 0.000001 0.000000 37 H -0.000193 -0.035328 0.375101 -0.030642 0.003341 0.000487 38 H -0.005299 0.002667 -0.027188 0.380091 -0.039205 0.003737 39 H -0.005392 0.002703 0.000443 0.003778 -0.039639 0.380787 40 H -0.000182 -0.037012 0.004405 0.000458 0.003446 -0.033175 41 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 42 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 44 H -0.000000 -0.000001 -0.000000 0.000000 -0.000000 0.000000 45 H 0.000000 -0.000036 -0.000002 0.000000 0.000000 -0.000000 46 H -0.000000 -0.000004 0.000000 -0.000000 0.000000 0.000000 47 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 48 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 25 26 27 28 29 30 1 S 0.000032 -0.000237 0.000004 0.000000 0.000000 -0.000001 2 F -0.000000 -0.060960 0.002928 -0.000065 0.002939 -0.042830 3 F -0.000000 0.003603 -0.037920 0.284101 -0.042901 0.003308 4 O -0.000155 -0.051616 -0.008416 0.000780 -0.000007 -0.000059 5 N 0.000000 -0.004856 0.000625 -0.000024 0.000023 0.000001 6 N 0.000003 -0.000011 0.000073 0.000002 0.000000 0.000001 7 N 0.000000 -0.000400 -0.000381 -0.000053 -0.000003 0.000010 8 N -0.006967 -0.000003 0.000001 0.000000 -0.000000 0.000000 9 N -0.000091 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000043 0.000184 0.000006 -0.000001 -0.000002 11 C 0.000000 0.004275 0.002734 0.000081 -0.000111 -0.000632 12 C -0.000005 -0.073952 -0.000010 0.000012 0.000000 -0.000096 13 C 0.000010 0.294360 -0.037234 0.004917 -0.000161 0.006452 14 C -0.000028 -0.050100 0.001131 -0.000033 0.000020 -0.000160 15 C -0.000004 -0.010414 0.001051 -0.000002 0.000013 -0.000129 16 C -0.000019 0.006477 -0.000106 0.000001 0.000000 -0.000001 17 C 0.009813 0.000001 -0.000000 0.000000 -0.000000 0.000000 18 C -0.044295 0.000008 -0.000000 -0.000000 -0.000000 0.000000 19 C 0.004802 0.000000 -0.000000 -0.000000 0.000000 0.000000 20 C 0.502418 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 21 C -0.058297 -0.000000 0.000000 -0.000000 0.000000 -0.000000 22 C -0.045306 0.000000 0.000000 -0.000000 0.000000 -0.000000 23 C -0.040172 -0.000000 -0.000000 0.000000 -0.000000 0.000000 24 C 0.495120 -0.000000 0.000000 0.000000 0.000000 -0.000000 25 C 4.972234 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 26 C -0.000000 5.259834 0.432260 -0.010535 -0.022556 -0.069041 27 C -0.000000 0.432260 5.137039 0.463395 -0.080948 -0.034494 28 C -0.000000 -0.010535 0.463395 4.520974 0.501801 -0.016156 29 C 0.000000 -0.022556 -0.080948 0.501801 5.069639 0.438360 30 C -0.000000 -0.069041 -0.034494 -0.016156 0.438360 5.038887 31 C -0.000000 0.427871 -0.032804 -0.039244 -0.031825 0.518558 32 H 0.000000 0.000000 0.000002 0.000000 -0.000000 0.000000 33 H -0.000000 -0.000165 -0.000747 -0.000038 0.000235 0.001492 34 H 0.000618 0.006120 0.000254 -0.000003 0.000000 0.000003 35 H 0.000000 -0.009566 -0.000256 0.000011 -0.000018 0.000283 36 H -0.000136 -0.000000 0.000000 -0.000000 0.000000 -0.000000 37 H 0.004331 -0.000000 0.000000 0.000000 -0.000000 0.000000 38 H 0.000490 0.000000 -0.000000 -0.000000 0.000000 -0.000000 39 H -0.027636 0.000000 0.000000 -0.000000 0.000000 -0.000000 40 H 0.378052 -0.000001 0.000000 0.000000 -0.000000 0.000000 41 H -0.000000 -0.030740 0.369513 -0.034372 0.005377 -0.000231 42 H -0.000000 -0.000054 0.005291 -0.032294 0.373629 -0.029602 43 H 0.000000 0.005269 0.000217 0.002797 -0.027296 0.368439 44 H 0.000000 -0.008619 -0.000119 0.000008 -0.000012 0.000197 45 H -0.000003 0.005511 -0.000091 0.000001 -0.000000 0.000000 46 H -0.000013 -0.002010 0.000459 0.000001 -0.000001 0.000004 47 H 0.000000 0.000044 0.000013 0.000001 -0.000000 0.000000 48 H 0.000000 0.008215 0.000145 -0.000095 -0.000017 -0.000077 31 32 33 34 35 36 1 S -0.000022 0.000000 -0.000000 0.001136 -0.001973 -0.028036 2 F 0.280420 -0.000000 0.000019 0.000002 0.015953 0.000000 3 F 0.000108 -0.000000 -0.000000 0.000000 -0.000000 0.000000 4 O 0.003060 0.000004 0.000021 0.282151 0.003353 0.000000 5 N -0.001405 0.005336 -0.042088 -0.000517 0.000013 0.000000 6 N -0.000013 -0.047675 0.003141 0.002157 -0.000002 0.000000 7 N 0.000070 -0.041225 -0.028495 0.000003 0.000000 0.000000 8 N 0.000005 0.000000 0.000000 0.057876 0.004002 0.003941 9 N 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 10 C 0.000002 0.403998 0.005537 0.000018 -0.000000 0.000000 11 C -0.000447 0.006127 0.389265 0.000038 -0.000003 0.000000 12 C -0.000552 -0.000138 0.002324 -0.001982 -0.001596 -0.000000 13 C -0.056723 0.000003 -0.000293 -0.028860 -0.027293 0.000001 14 C -0.004434 -0.000000 0.000006 -0.007607 0.372366 -0.000041 15 C -0.002245 0.000000 0.000000 0.000487 -0.032346 0.000001 16 C 0.000150 -0.000000 0.000000 -0.007988 -0.035325 0.002206 17 C 0.000000 -0.000000 -0.000000 0.000561 0.000019 0.366486 18 C 0.000000 0.000000 -0.000000 0.000446 0.000030 -0.006778 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 20 C -0.000000 -0.000000 0.000000 -0.001038 0.000003 -0.004908 21 C -0.000000 -0.000000 0.000000 -0.000009 -0.000000 0.002366 22 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000039 23 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000001 24 C -0.000000 0.000000 -0.000000 0.000030 0.000000 0.000000 25 C -0.000000 0.000000 -0.000000 0.000618 0.000000 -0.000136 26 C 0.427871 0.000000 -0.000165 0.006120 -0.009566 -0.000000 27 C -0.032804 0.000002 -0.000747 0.000254 -0.000256 0.000000 28 C -0.039244 0.000000 -0.000038 -0.000003 0.000011 -0.000000 29 C -0.031825 -0.000000 0.000235 0.000000 -0.000018 0.000000 30 C 0.518558 0.000000 0.001492 0.000003 0.000283 -0.000000 31 C 4.625519 -0.000000 0.002316 -0.000130 0.001575 -0.000000 32 H -0.000000 0.511202 -0.000109 -0.000000 0.000000 -0.000000 33 H 0.002316 -0.000109 0.479300 -0.000002 -0.000002 -0.000000 34 H -0.000130 -0.000000 -0.000002 0.335740 -0.000004 -0.000003 35 H 0.001575 0.000000 -0.000002 -0.000004 0.538435 -0.000003 36 H -0.000000 -0.000000 -0.000000 -0.000003 -0.000003 0.452287 37 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.001927 38 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000001 39 H 0.000000 0.000000 -0.000000 -0.000001 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 0.001390 0.000000 -0.000005 41 H 0.004552 0.000000 0.000001 -0.000220 -0.000023 0.000000 42 H 0.003392 -0.000000 0.000000 -0.000000 0.000000 -0.000000 43 H -0.029944 0.000000 0.000023 -0.000000 0.000003 -0.000000 44 H -0.000166 0.000005 0.000781 0.000050 0.000766 0.000000 45 H 0.000142 -0.000015 -0.000102 0.002353 0.000159 -0.000002 46 H 0.000056 -0.000000 -0.000000 0.000064 0.004715 -0.000000 47 H 0.000072 -0.000000 0.000000 -0.000052 -0.003196 0.000000 48 H 0.001205 -0.000000 0.000000 -0.000036 -0.003274 -0.000000 37 38 39 40 41 42 1 S -0.000054 -0.000000 -0.000000 0.000026 0.000001 -0.000000 2 F -0.000000 0.000000 0.000000 -0.000000 -0.000015 -0.000018 3 F 0.000000 0.000000 -0.000000 0.000000 -0.000782 -0.000989 4 O 0.000000 -0.000000 -0.000000 0.000169 0.015947 0.000000 5 N 0.000000 -0.000000 -0.000000 0.000000 -0.000076 0.000000 6 N -0.000000 0.000000 0.000000 -0.000004 0.000031 -0.000000 7 N -0.000000 0.000000 0.000000 -0.000000 0.000011 0.000000 8 N 0.000029 0.000001 -0.000000 0.009150 0.000005 0.000000 9 N -0.000000 0.000529 0.000524 -0.000000 -0.000000 0.000000 10 C 0.000000 0.000000 0.000000 -0.000000 0.000073 -0.000000 11 C -0.000000 0.000000 0.000000 -0.000000 -0.000081 -0.000001 12 C 0.000000 -0.000000 -0.000000 0.000008 0.000466 -0.000000 13 C 0.000000 0.000000 0.000000 -0.000037 -0.013541 0.000006 14 C 0.000000 0.000000 -0.000000 0.000002 0.000417 -0.000000 15 C -0.000000 -0.000000 -0.000000 0.000002 0.000052 0.000000 16 C -0.000004 -0.000000 -0.000000 -0.000143 -0.000009 0.000000 17 C 0.004577 0.000002 0.000002 0.000321 0.000000 0.000000 18 C -0.009427 -0.000161 -0.000151 -0.011065 -0.000000 -0.000000 19 C -0.000193 -0.005299 -0.005392 -0.000182 -0.000000 0.000000 20 C -0.035328 0.002667 0.002703 -0.037012 -0.000000 -0.000000 21 C 0.375101 -0.027188 0.000443 0.004405 -0.000000 -0.000000 22 C -0.030642 0.380091 0.003778 0.000458 -0.000000 -0.000000 23 C 0.003341 -0.039205 -0.039639 0.003446 0.000000 -0.000000 24 C 0.000487 0.003737 0.380787 -0.033175 0.000000 0.000000 25 C 0.004331 0.000490 -0.027636 0.378052 -0.000000 -0.000000 26 C -0.000000 0.000000 0.000000 -0.000001 -0.030740 -0.000054 27 C 0.000000 -0.000000 0.000000 0.000000 0.369513 0.005291 28 C 0.000000 -0.000000 -0.000000 0.000000 -0.034372 -0.032294 29 C -0.000000 0.000000 0.000000 -0.000000 0.005377 0.373629 30 C 0.000000 -0.000000 -0.000000 0.000000 -0.000231 -0.029602 31 C 0.000000 -0.000000 0.000000 -0.000000 0.004552 0.003392 32 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000000 -0.000000 0.000000 0.000001 0.000000 34 H -0.000000 0.000000 -0.000001 0.001390 -0.000220 -0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 -0.000023 0.000000 36 H 0.001927 -0.000001 0.000000 -0.000005 0.000000 -0.000000 37 H 0.525367 -0.004109 0.000014 -0.000128 0.000000 -0.000000 38 H -0.004109 0.512299 -0.000125 0.000014 -0.000000 0.000000 39 H 0.000014 -0.000125 0.513228 -0.004053 0.000000 -0.000000 40 H -0.000128 0.000014 -0.004053 0.518705 0.000000 0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.507041 -0.000119 42 H -0.000000 0.000000 -0.000000 0.000000 -0.000119 0.512531 43 H 0.000000 -0.000000 -0.000000 -0.000000 0.000010 -0.004865 44 H -0.000000 0.000000 0.000000 -0.000000 -0.000026 0.000000 45 H -0.000000 0.000000 0.000000 -0.000002 -0.000018 0.000000 46 H 0.000000 -0.000000 -0.000000 0.000087 0.000052 -0.000000 47 H 0.000000 -0.000000 0.000000 0.000000 0.000002 -0.000000 48 H 0.000000 0.000000 0.000000 -0.000000 -0.000013 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000159 -0.001114 0.000098 0.002322 -0.000230 2 F 0.000040 0.013925 0.000132 -0.000005 -0.000003 0.000066 3 F -0.000017 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003261 -0.002124 0.011648 0.000168 0.000026 5 N -0.000000 -0.032952 -0.032570 -0.000001 0.000001 -0.000000 6 N 0.000000 0.002926 0.004650 -0.000000 -0.000000 -0.000000 7 N 0.000000 0.000104 -0.000207 0.000000 0.000000 -0.000000 8 N 0.000000 0.000193 0.002120 0.004658 -0.000261 0.000113 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000223 -0.000022 -0.000000 -0.000000 -0.000000 11 C -0.000005 -0.000977 0.004079 -0.000000 0.000000 0.000001 12 C 0.000006 0.369355 0.378345 0.000438 -0.000070 0.000058 13 C -0.000126 -0.030997 -0.033431 -0.006917 0.004709 -0.008764 14 C -0.000001 0.000996 -0.009113 -0.034212 -0.030693 -0.030358 15 C 0.000001 -0.000117 0.000017 0.385900 0.385231 0.383229 16 C -0.000000 0.000347 0.005011 -0.009447 -0.003466 0.005738 17 C 0.000000 0.000001 -0.000094 -0.000006 -0.000087 0.000001 18 C -0.000000 -0.000014 0.000782 0.000043 -0.000027 0.000000 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000001 -0.000036 -0.000004 0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000002 0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 -0.000003 -0.000013 0.000000 0.000000 26 C 0.005269 -0.008619 0.005511 -0.002010 0.000044 0.008215 27 C 0.000217 -0.000119 -0.000091 0.000459 0.000013 0.000145 28 C 0.002797 0.000008 0.000001 0.000001 0.000001 -0.000095 29 C -0.027296 -0.000012 -0.000000 -0.000001 -0.000000 -0.000017 30 C 0.368439 0.000197 0.000000 0.000004 0.000000 -0.000077 31 C -0.029944 -0.000166 0.000142 0.000056 0.000072 0.001205 32 H 0.000000 0.000005 -0.000015 -0.000000 -0.000000 -0.000000 33 H 0.000023 0.000781 -0.000102 -0.000000 0.000000 0.000000 34 H -0.000000 0.000050 0.002353 0.000064 -0.000052 -0.000036 35 H 0.000003 0.000766 0.000159 0.004715 -0.003196 -0.003274 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 0.000087 0.000000 -0.000000 41 H 0.000010 -0.000026 -0.000018 0.000052 0.000002 -0.000013 42 H -0.004865 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.509349 0.000002 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000002 0.518006 -0.019941 -0.000013 -0.000002 -0.000006 45 H -0.000000 -0.019941 0.511990 -0.000009 -0.000002 -0.000002 46 H 0.000000 -0.000013 -0.000009 0.543526 -0.026434 -0.025295 47 H -0.000000 -0.000002 -0.000002 -0.026434 0.545426 -0.025489 48 H -0.000001 -0.000006 -0.000002 -0.025295 -0.025489 0.542221 Mulliken charges: 1 1 S 0.347884 2 F -0.299598 3 F -0.304793 4 O -0.596681 5 N -0.283535 6 N -0.290845 7 N -0.525263 8 N -0.537504 9 N -0.540195 10 C 0.180594 11 C 0.272935 12 C -0.114367 13 C 0.239084 14 C -0.175132 15 C -0.377423 16 C 0.064366 17 C -0.396777 18 C 0.271381 19 C 0.283213 20 C 0.060043 21 C -0.154723 22 C -0.115588 23 C 0.038617 24 C -0.111984 25 C -0.144796 26 C -0.047965 27 C -0.183792 28 C 0.354027 29 C -0.186179 30 C -0.182485 31 C 0.330882 32 H 0.162484 33 H 0.187579 34 H 0.356957 35 H 0.173192 36 H 0.210657 37 H 0.164713 38 H 0.176258 39 H 0.175517 40 H 0.169572 41 H 0.176716 42 H 0.173092 43 H 0.176100 44 H 0.183104 45 H 0.183610 46 H 0.152620 47 H 0.151790 48 H 0.152639 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.347884 2 F -0.299598 3 F -0.304793 4 O -0.239723 5 N -0.283535 6 N -0.290845 7 N -0.525263 8 N -0.537504 9 N -0.540195 10 C 0.343078 11 C 0.460514 12 C 0.252346 13 C 0.239084 14 C -0.001940 15 C 0.079626 16 C 0.064366 17 C -0.186120 18 C 0.271381 19 C 0.283213 20 C 0.060043 21 C 0.009990 22 C 0.060670 23 C 0.038617 24 C 0.063533 25 C 0.024776 26 C -0.047965 27 C -0.007076 28 C 0.354027 29 C -0.013087 30 C -0.006384 31 C 0.330882 Electronic spatial extent (au): = 99743.9149 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.6337 Y= 0.7390 Z= -2.8611 Tot= 12.0031 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.9413 YY= -191.4626 ZZ= -225.4623 XY= -95.4896 XZ= -87.7418 YZ= -4.5859 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.3474 YY= 13.8261 ZZ= -20.1735 XY= -95.4896 XZ= -87.7418 YZ= -4.5859 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -297.7088 YYY= -5000.8392 ZZZ= -3787.7555 XYY= -984.8650 XXY= -1656.9191 XXZ= -1200.2058 XZZ= -965.7078 YZZ= -1506.6085 YYZ= -1165.1621 XYZ= -555.5020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4107.4177 YYYY= -91661.5677 ZZZZ= -56932.6436 XXXY= -2164.8515 XXXZ= -2767.6892 YYYX= -11416.4979 YYYZ= -26576.3812 ZZZX= -11909.0716 ZZZY= -23244.8731 XXYY= -15888.9500 XXZZ= -10740.1681 YYZZ= -21055.5041 XXYZ= -8352.2351 YYXZ= -4911.9443 ZZXY= -5287.9568 N-N= 3.134788855932D+03 E-N=-1.046970255555D+04 KE= 1.781283008911D+03 A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT. -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Wed Feb 21 22:59:37 2024. Job cpu time: 1 days 18 hours 44 minutes 29.0 seconds. Elapsed time: 0 days 10 hours 42 minutes 13.8 seconds. File lengths (MBytes): RWF= 301 Int= 0 D2E= 0 Chk= 29 Scr= 1